INTEDE - Interactome of Drug-Metabolizing Enzyme Database Title - 3D 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-04222009303D 10 9 0 0 0 0 0 0 0999 V2000 0.1817 0.0065 -0.5212 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 0.0532 0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.3112 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 -1.3709 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 2.2796 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.2252 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 1.2284 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -1.3601 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -1.2894 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -2.3059 -0.1182 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 $$$$ XEO00002 Acetazolamide -OEChem-04222009313D 19 19 0 0 0 0 0 0 0999 V2000 -3.0413 0.1096 -0.0849 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3004 1.2561 -0.0551 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 1.4106 -0.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 -1.1019 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 -1.2076 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 0.7117 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -1.2763 -0.0231 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 0.2114 1.5313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -1.1093 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 -0.1220 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 0.1727 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 0.0106 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 0.9345 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 1.7278 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -0.6498 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 1.0446 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 1.4957 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 0.3553 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 1.6310 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO00003 Albendazole -OEChem-04222009313D 33 34 0 0 0 0 0 0 0999 V2000 -4.1704 -0.1302 -1.2041 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 0.9561 0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -0.9526 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 1.0304 -0.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -0.8579 0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 0.7720 -0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 0.3115 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -0.8628 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -0.4030 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 0.5795 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 -1.8389 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9731 0.2905 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 0.6761 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 -1.5914 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 0.3778 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7446 1.0482 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 0.1450 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 0.4497 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 1.5088 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 1.9445 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -2.7655 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5896 1.7544 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1863 0.3225 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -2.3491 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8310 0.7353 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 -0.7035 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 2.1353 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 0.8270 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 0.6901 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 1.6898 -0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 0.2906 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5016 1.1945 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9868 -0.4791 0.0837 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-04222009313D 38 38 0 1 0 0 0 0 0999 V2000 0.4165 2.7067 -1.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 -1.0609 1.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -0.7456 -2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 0.0320 0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -0.8535 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 0.9127 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 1.8442 -0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7126 -1.7668 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9206 -1.6928 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 -0.0083 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 1.0629 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 0.1863 -0.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 1.2418 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -0.5340 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 -0.3663 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 0.5216 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -1.4800 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 1.5711 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 0.3822 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 0.5864 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 2.4876 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 -1.1871 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -2.4562 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -2.3715 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 -1.1372 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -2.1403 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -2.5233 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 0.5030 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4816 -0.6482 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 0.7396 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 0.0632 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.9298 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 3.2081 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 0.6569 2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -1.8665 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -2.3491 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -1.3525 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -1.3589 -2.7156 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 $$$$ XEO00005 Theophylline -OEChem-04222009323D 21 22 0 0 0 0 0 0 0999 V2000 -0.4586 2.7181 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -1.5249 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -1.4090 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 0.6039 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 1.2470 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -0.9780 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -0.5796 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 0.7838 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 1.4926 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -0.8370 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -2.8565 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 1.1905 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.1491 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.2150 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -3.1483 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -3.3753 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -3.1481 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 2.2826 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 0.8410 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 0.8410 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 0.2409 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO00006 Anastrozole -OEChem-04222009323D 41 42 0 0 0 0 0 0 0999 V2000 -3.3646 -0.2989 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 -1.3975 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -2.5830 -0.9327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 3.2156 2.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 0.4715 0.9118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -2.3341 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 2.5999 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -1.1481 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.2363 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 0.1272 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -0.2052 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -1.3143 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.0701 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -0.3826 -1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 -3.7115 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -2.2006 1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 3.7669 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7924 2.6853 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -2.4881 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 2.9621 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 0.8061 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 -0.8770 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 0.2566 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 -2.2884 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 1.9067 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 0.3858 -2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.3526 -2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -3.9403 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 -3.7376 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -4.5320 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -1.3345 2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -2.0883 2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 -3.0830 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 3.8420 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 3.6429 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 4.7351 -0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 2.0016 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6064 2.4338 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.6936 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 1.7998 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1863 -1.4997 1.7107 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 $$$$ XEO00007 Azathioprine -OEChem-04222009323D 26 28 0 0 0 0 0 0 0999 V2000 -0.3031 0.3792 -1.6099 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.8923 -1.2402 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0960 -1.7222 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 1.9027 0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 1.1503 -0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 0.7329 0.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -1.5203 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.0937 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -1.2410 -0.3546 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7516 -1.6762 1.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 0.7425 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 0.0841 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -0.4037 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 0.0276 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 1.8570 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.5562 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 3.0078 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 1.1139 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -2.0798 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 2.6627 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 2.6716 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 3.3418 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 3.8306 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 1.8418 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 1.8575 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -2.9736 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 2 2 -1 9 1 M END $$$$ XEO00008 Benzyl benzoate -OEChem-04222009323D 28 29 0 0 0 0 0 0 0999 V2000 0.0384 0.5677 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 2.4489 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 0.4999 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 1.3848 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 0.2801 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 0.0929 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 0.0951 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 1.2167 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -0.7297 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -0.7276 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 0.7551 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -1.0932 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6711 -1.1399 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -0.1431 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -1.9914 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -1.5163 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 2.0296 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2145 2.0313 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 0.4046 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 0.4086 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -1.0514 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -1.0476 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 1.8210 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -1.5085 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 -1.7807 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 0.2266 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 -3.0609 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -2.2157 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO00009 Bicalutamide -OEChem-04222009323D 43 44 0 1 0 0 0 0 0999 V2000 2.9018 0.9317 -0.6541 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 -3.7222 0.1278 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -2.2514 2.0527 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 -1.4582 1.4377 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 -2.8540 0.1439 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 3.6428 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 2.0193 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 0.5027 -1.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 3.0255 -0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 1.2873 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 -0.8544 -1.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 2.5236 1.0242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3391 1.3195 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 2.8679 2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 2.3173 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -0.4682 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.8334 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -1.7400 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 -0.2673 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -0.2156 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -2.8451 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -1.3721 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.4483 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7951 -0.6627 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -2.6610 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -0.0543 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 1.0012 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4827 -1.7977 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5947 -0.4963 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 1.5296 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 0.4193 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 3.1950 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 2.0229 3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 3.7007 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 0.7817 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 3.4790 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 -1.9028 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7328 0.7279 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 -0.6803 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 -3.8487 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 -1.2294 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 2.2678 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 1.4853 -2.3382 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 $$$$ XEO00010 Busulfan -OEChem-04222009323D 28 27 0 0 0 0 0 0 0999 V2000 -4.5170 -0.1564 0.0102 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 0.1563 0.0109 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 0.4873 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -0.4872 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 -0.7979 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -0.8337 -1.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7442 0.8017 1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 0.8298 -1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 0.4404 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6223 -0.4403 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -0.3894 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 0.3893 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 1.3818 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 -1.3818 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 1.1048 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 1.0989 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.0858 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 -1.1175 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -1.0381 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 -1.0141 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 1.0158 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 1.0363 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 1.9547 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1442 1.9294 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 1.1586 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 -1.1587 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 -1.9520 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 -1.9322 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO00011 Carbamazepine -OEChem-04222009323D 30 32 0 0 0 0 0 0 0999 V2000 1.0649 2.9296 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.8924 -0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1919 2.8293 -0.9143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 0.1984 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 0.1925 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -1.0876 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -1.0920 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -1.8018 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.8031 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 0.8267 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 0.8106 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -1.6980 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 -1.7062 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 2.2626 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 0.2018 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 0.1821 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 -1.0609 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -1.0763 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -2.4020 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -2.4043 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 1.8059 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 1.7811 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -2.6824 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -2.6897 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 0.7029 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 0.6743 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5713 -1.5494 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5435 -1.5689 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 3.8055 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 2.2987 -1.0099 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 $$$$ XEO00012 Carmustine -OEChem-04222009323D 21 20 0 0 0 0 0 0 0999 V2000 -4.2047 1.4290 -0.8042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -0.4395 -1.6893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 1.5770 0.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -2.4208 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -0.4041 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5576 -0.3288 0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 -1.8620 0.1353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 0.1909 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 0.3241 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 0.3660 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.7048 -0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 0.8634 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.5254 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 1.0312 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 1.1414 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -0.4145 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -1.3192 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -0.1043 -1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.4699 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 1.3418 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 1.5961 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO00013 Celecoxib -OEChem-04222009323D 40 42 0 0 0 0 0 0 0999 V2000 4.7676 -1.6195 -0.0537 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -1.1414 0.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -2.7198 -1.0181 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -2.6771 1.1609 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -2.5060 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.3433 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.6091 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -1.6491 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -2.4846 1.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.6098 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -0.8476 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 1.8763 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 0.3453 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 -1.0599 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.0736 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -2.0021 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -1.3212 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 2.5033 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 2.4740 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.1643 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.2401 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 4.3255 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 3.7278 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 3.6985 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.8842 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 5.6351 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 1.0660 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 0.8828 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.7316 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 2.0620 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 1.9975 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.5406 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -3.1494 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.2074 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 4.1532 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 6.2224 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 6.2376 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 5.4730 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.4879 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -2.0089 2.1834 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-04222009323D 38 38 0 0 0 0 0 0 0999 V2000 4.4010 -3.5942 -0.6984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 3.7283 -0.9656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 -0.8883 -2.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 0.9388 -1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 0.0312 -0.1702 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 0.0007 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -0.0909 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -0.0585 1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 0.3765 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -1.1258 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 1.2250 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 1.1196 1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -1.1481 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 1.0899 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -1.1778 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -0.4787 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 -2.1624 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 2.2518 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -0.0371 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 0.5338 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -1.1078 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 1.4196 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 0.3699 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -1.5500 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 -0.8135 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 1.6423 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 0.9592 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 2.0412 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -2.0487 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 1.9666 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -2.0785 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 -0.4307 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -1.5199 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -2.5159 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.7471 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 2.5588 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 1.8497 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 -0.6146 -2.8190 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-04222009333D 33 33 0 0 0 0 0 0 0999 V2000 0.7415 -0.8471 -0.0546 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 0.8242 -0.6812 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -0.4189 0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -1.2409 -0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 1.1733 -0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4667 -1.1848 -0.3706 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 2.9999 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.4380 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 -1.0055 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -1.6218 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -1.7246 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.8388 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 2.0502 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 -0.4451 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 -0.2054 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8027 -0.9036 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1549 2.1494 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -2.0651 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -0.4929 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -1.0300 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 -2.6263 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4249 -2.2308 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -2.3386 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 1.6063 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 0.3703 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 1.9143 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 2.9260 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 2.2707 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 -0.7215 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 1.3761 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3840 -0.3106 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 -1.8500 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 -0.3994 -1.8426 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-04222009333D 31 31 0 0 0 0 0 0 0999 V2000 -4.6629 -1.4162 -0.5732 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 1.1349 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 -0.6985 0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -0.0414 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 1.4385 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 2.4171 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 2.0614 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.1590 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 0.5392 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -1.9216 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -0.8473 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 1.3281 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -1.4534 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0994 0.7220 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -2.7530 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.6688 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 2.8105 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.9584 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 3.2727 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 2.2458 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 3.0126 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 1.4212 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -2.4727 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5231 -1.6978 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -1.4728 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 2.4110 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 -2.5384 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 1.3459 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8338 -3.6976 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -2.2072 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -2.9695 1.4876 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-04222009333D 42 45 0 0 0 0 0 0 0999 V2000 0.6462 -0.1889 2.7630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.0896 -1.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -0.9044 -3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 0.0030 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -1.1183 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -0.0743 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.3132 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -1.1960 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -1.8700 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 0.9030 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.2192 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.1236 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.3563 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 0.8548 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.1218 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 0.3259 -3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.1817 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -2.8556 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.8308 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 3.3566 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -1.1959 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.4937 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -3.0115 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.2187 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 3.4938 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -1.7775 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 1.7234 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.1549 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.9664 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.6113 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.8223 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0052 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.7753 -4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -2.3156 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -3.4900 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 1.5887 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 4.1312 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -2.0242 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 2.6027 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.7760 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -0.2782 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 4.3787 0.8147 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 $$$$ XEO00018 Cyclophosphamide -OEChem-04222009333D 29 29 0 1 0 0 0 0 0999 V2000 3.2423 2.7414 -0.4539 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -3.1090 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 0.4645 0.7312 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.7990 -0.8388 1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 1.1309 2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3915 -0.0904 -0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.4085 -0.2565 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 0.7183 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 -0.4345 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -1.4543 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 0.9219 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -1.1597 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 1.4935 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -1.7924 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 0.3475 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 1.4308 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 -0.0277 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9382 -0.9319 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 2.2574 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 -2.2474 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -1.9201 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 1.7320 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 0.5461 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -1.9404 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.8455 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 1.9785 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 0.7623 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 -2.2161 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.1121 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO00019 Dapsone -OEChem-04222009333D 29 30 0 0 0 0 0 0 0999 V2000 -0.0023 1.6190 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 2.3500 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 2.3490 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8311 -1.8505 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -1.8584 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 0.5999 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 0.5819 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 0.1926 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 0.1896 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 0.1932 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 0.1899 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.6214 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -0.6263 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -0.6206 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -0.6258 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 -1.0280 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -1.0339 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 0.4927 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 0.4912 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 0.4906 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 0.4882 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 -0.9333 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.9390 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -0.9324 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -0.9386 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 -2.1455 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 -2.1449 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -2.1554 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -2.1549 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00020 Decamethonium -OEChem-04222009333D 56 55 0 0 0 0 0 0 0999 V2000 -6.9484 -0.0231 0.0477 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9420 0.0073 0.0274 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.7026 0.7782 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -0.7895 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4806 -0.1312 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 0.1223 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 0.6360 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -0.6389 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -0.2798 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 0.3245 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 0.4819 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -0.4358 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0683 -0.9246 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -0.9204 1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1838 0.8879 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0550 0.8648 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 0.9475 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -0.9069 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6714 1.4155 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 1.4269 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 -1.4324 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6909 -1.4329 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4463 -0.8114 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -0.7454 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 0.7575 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 0.7828 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1363 1.3273 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 1.2490 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -1.2928 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -1.2828 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -0.8597 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 -1.0013 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 0.9911 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 0.9554 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5848 1.0893 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 1.1785 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -1.0577 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -1.1190 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9180 -0.3088 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -1.7325 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0729 -1.3596 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -0.3047 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9778 -1.3444 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2569 -1.7375 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1130 1.5105 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1815 1.5083 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0815 0.2638 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 0.2176 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 1.6721 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 1.3010 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 0.3644 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 1.3666 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2713 1.7662 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1121 -1.4935 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 -1.5621 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0748 -0.2861 0.0938 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 $$$$ XEO00021 Deferiprone -OEChem-04222009333D 19 19 0 0 0 0 0 0 0999 V2000 -1.3620 -1.9920 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 0.4496 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 0.5250 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -0.7221 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -0.7974 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 1.6889 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 -1.9789 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 0.6114 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 0.4673 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 1.7482 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 2.6029 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -2.8780 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -1.8909 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -2.1584 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 0.2645 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 1.6385 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 0.0095 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 2.6819 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -2.7141 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00022 Desipramine -OEChem-04222009333D 42 44 0 0 0 0 0 0 0999 V2000 0.0744 -0.0868 -0.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -0.7767 0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.2641 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6511 0.4527 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 1.3285 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -1.0424 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -0.5867 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 2.0190 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -0.8048 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 -1.3524 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 2.0933 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 -2.3103 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 3.4234 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 -1.7986 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -1.8660 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 3.4871 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 -3.2847 -0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1798 4.1532 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -3.0261 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 -1.2859 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 0.6340 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 1.9693 2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2454 1.0731 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 0.1613 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.1644 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.2360 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -2.2172 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -0.7088 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 1.6100 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -2.5844 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 -2.5444 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -2.4481 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 3.9581 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -1.6128 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 4.0477 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -4.2364 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 5.2370 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8201 -3.7705 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -0.1297 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9772 -1.8090 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4022 -0.4509 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -1.9627 -0.5110 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 $$$$ XEO00023 Amphetamine -OEChem-04222009333D 23 23 0 1 0 0 0 0 0999 V2000 -3.5849 -0.4599 0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -0.1762 -0.3436 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2222 -0.4574 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2121 -0.2349 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 1.2729 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -1.2846 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 1.0179 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 -1.0783 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 1.2243 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 0.1762 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -0.8349 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 -1.4935 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 0.1652 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 1.4959 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 1.9800 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 1.4674 -1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -2.2651 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 1.8413 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 -1.4374 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -0.3352 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 -1.8941 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 2.2008 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 0.3369 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END $$$$ XEO00024 Diazepam -OEChem-04222009333D 33 35 0 0 0 0 0 0 0999 V2000 0.2998 -4.4445 0.8123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 3.3083 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 1.0154 -0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 1.7954 1.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.4670 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 -0.2803 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 0.6574 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 1.9939 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 2.1785 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 0.4810 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -1.7562 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5651 -1.4316 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 1.1136 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -2.8718 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 -2.7105 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -0.3511 -1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 1.1501 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -0.5164 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 0.9846 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 0.1513 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 1.1906 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 2.9125 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 -1.8947 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -1.3598 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 0.4933 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 0.7998 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3958 2.1449 -2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -3.5692 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -0.8594 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 1.7970 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 -1.1591 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 1.5032 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 0.0237 -1.0674 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 $$$$ XEO00025 Dichlorphenamide -OEChem-04222009333D 22 22 0 0 0 0 0 0 0999 V2000 2.7868 -1.8478 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 -3.7158 -0.0511 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 1.3229 0.1003 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 0.6503 0.1005 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 2.5689 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 0.6106 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 -0.3385 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 1.9708 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 1.5749 -1.5708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 0.8345 -1.5704 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 0.2227 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -0.0475 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 0.7803 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -1.1627 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -1.4330 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 -1.9905 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 1.8588 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -2.0818 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 2.4946 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 1.1552 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 0.2111 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 1.7884 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 M END $$$$ XEO00026 Diflunisal -OEChem-04222009333D 26 27 0 0 0 0 0 0 0999 V2000 -1.4539 0.5010 -2.1801 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4044 -0.6384 0.1568 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 1.3300 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 -2.5466 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.2710 -0.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 0.4773 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 0.1880 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -0.5552 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.7893 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -0.2756 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 0.2103 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 -0.1137 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 1.0363 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 2.0688 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -0.0690 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -0.3929 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -0.3705 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2985 -1.3679 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -1.5721 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 2.6060 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -0.1355 2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 3.0956 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 -0.0511 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 -0.6277 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 2.2876 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4678 -3.2763 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 20 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00027 Dimercaprol -OEChem-04222009333D 14 13 0 1 0 0 0 0 0999 V2000 0.0764 -1.7134 0.2234 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 0.0602 -0.2710 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 0.0941 -0.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 0.0614 -0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1838 0.7690 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 0.7287 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 0.0951 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 1.8249 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 0.7378 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 0.6924 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 1.7814 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -1.5225 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 0.9056 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -0.8418 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO00028 Disulfiram -OEChem-04222009333D 36 35 0 0 0 0 0 0 0999 V2000 0.4366 1.2142 1.2884 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 1.8943 -0.1414 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 2.5308 -0.3252 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.3234 -2.1124 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -0.1632 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -0.1810 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.4383 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -1.3544 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 -1.4485 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 0.4304 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.8371 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 -1.5801 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -2.6279 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 1.4063 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 1.1106 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 0.3674 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 0.4443 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 -1.2319 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -1.3027 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -2.2267 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 -1.4253 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -1.5701 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 -0.3597 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 0.9357 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 -1.7441 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -0.0477 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 -1.0318 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -1.7229 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.7335 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.4744 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -2.6888 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -2.5581 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -3.5632 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 2.2202 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 0.9069 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 1.8475 1.3298 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 $$$$ XEO00029 Valproic acid -OEChem-04222009333D 26 25 0 0 0 0 0 0 0999 V2000 0.0361 -2.0835 0.9381 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -1.6209 -1.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 0.2266 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 0.9645 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 0.9120 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 0.3510 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 0.3283 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -1.2331 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 1.0594 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 1.0956 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 0.2489 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 2.0088 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 0.9869 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 0.8661 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 1.9763 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -0.7010 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 0.3685 1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -0.7237 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5748 0.3657 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 1.0230 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7283 0.5815 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 2.1093 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 2.1471 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 0.6655 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 1.0526 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0365 -3.0220 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END $$$$ XEO00030 Enoxacin -OEChem-04222009343D 40 42 0 0 0 0 0 0 0999 V2000 -2.1154 2.6499 -0.4619 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 2.2611 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 1.3101 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 -0.8127 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 0.1116 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 -0.5684 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -1.4794 0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -0.6745 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -1.2155 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 0.8073 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 -1.1588 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 0.7905 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 0.3609 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -0.4328 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 0.8663 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.6599 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.9148 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -2.8059 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 1.1357 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -1.2162 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -0.0191 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -3.5675 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.0828 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -1.9319 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 -1.5742 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 1.8492 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 0.3090 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 -0.5842 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -2.1742 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 1.2155 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4543 1.4244 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -0.5400 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 2.9286 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -3.3785 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.7698 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -2.1026 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -3.0580 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -3.6714 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -4.5712 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 1.4170 0.4972 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-04222009343D 32 35 0 0 0 0 0 0 0999 V2000 -0.9872 4.4647 0.6744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 -0.3473 -0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -1.7543 1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -2.3332 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -1.6664 -0.9949 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.7672 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 0.6343 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -0.6829 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 -1.5290 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -1.7555 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 -0.7951 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.0417 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 1.7945 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -0.4755 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 3.1796 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 3.0577 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -0.0231 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -1.6703 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -0.1280 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -1.7753 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5475 -1.0040 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -2.7329 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 -1.0165 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 2.1862 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 1.7216 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 0.2885 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 4.1573 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 0.6372 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 -2.2739 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 0.4650 -2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 -2.4561 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 -1.0871 -1.1747 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-04222009343D 31 31 0 0 0 0 0 0 0999 V2000 1.5998 2.3519 0.4371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 2.5083 0.3792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 0.0578 -0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 0.1053 -1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 -1.3465 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 0.7284 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -0.1211 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 -0.8494 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -0.2549 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 -0.8591 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 1.0260 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -1.1993 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 0.0222 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 1.0986 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 -1.1268 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 0.4504 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -1.2594 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 -0.9355 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 -0.3969 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3192 -1.0673 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 -1.6792 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 -2.0976 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 -1.9705 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 0.4052 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 1.2952 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 0.6522 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2225 -1.6530 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 -1.2318 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 -1.8059 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -1.2197 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4327 -1.0210 1.4991 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 $$$$ XEO00033 Ethosuximide -OEChem-04222009343D 21 21 0 1 0 0 0 0 0999 V2000 -0.2044 2.3355 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 -1.1847 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.7842 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -0.0217 0.2036 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3306 -1.2026 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 -0.1142 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 1.1937 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 0.0842 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -0.5707 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 -1.3038 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -1.7567 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 -1.9007 0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -0.1952 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 0.8007 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 0.8810 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 -0.8506 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 0.3298 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 1.4269 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -2.2432 -0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 -1.1765 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -1.4124 -1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END $$$$ XEO00034 Etodolac -OEChem-04222009343D 42 44 0 1 0 0 0 0 0999 V2000 -2.4010 1.1785 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -2.1084 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 0.0319 0.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -0.8171 0.0896 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 -0.0799 -0.2428 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3129 0.1487 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 1.3762 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 2.6270 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -1.0562 -1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 -0.5850 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 1.1531 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 2.3420 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -0.2316 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.8192 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -0.5458 -2.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 1.9886 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 -0.8067 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3319 -2.2953 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 0.0303 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 1.4128 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -2.9440 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 3.4254 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 2.9564 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -1.1796 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -2.0499 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 -1.5198 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2899 0.1187 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 2.2118 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5573 3.1895 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -1.8113 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 0.4329 -2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -0.4772 -2.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -1.2396 -3.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 3.0682 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 -2.5162 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -2.7599 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -0.3822 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 2.0532 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -2.7794 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -4.0236 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -2.5357 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 -2.2910 1.0563 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-04222009343D 46 47 0 0 0 0 0 0 0999 V2000 -7.1677 -2.9104 -0.1781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.6715 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4499 -0.2834 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 0.3151 -1.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 2.5472 0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 0.2339 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 1.2614 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -1.1288 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 0.0898 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -1.0379 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 0.8561 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -0.1950 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 2.1038 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 1.2426 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 -1.3458 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1163 -2.3052 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.0029 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 2.2960 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 1.4424 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 0.3522 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 -0.4604 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7952 0.2047 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 -1.4785 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7413 -0.8133 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -1.6549 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 1.2877 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 2.2692 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 1.0426 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -1.8294 -0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.0794 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 -1.5805 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -0.4267 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -1.1659 -1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 2.9412 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9136 -1.9265 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 -0.4179 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3601 -1.9057 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 -2.8711 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -2.0988 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -2.9508 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9446 -0.8484 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 3.2772 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -0.3261 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 0.8577 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5044 -2.1267 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2691 -0.9390 -2.0547 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-04222009343D 34 36 0 0 0 0 0 0 0999 V2000 0.1203 0.8123 -2.3583 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 4.5194 0.5816 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -1.7461 1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5378 -1.2646 -0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -1.2224 -0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -0.1262 -0.5079 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -2.1001 0.5126 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 -1.5100 0.9456 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -0.2176 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 -1.0408 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 -1.5086 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -1.5229 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 0.4352 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0701 1.2987 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 0.9512 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0999 2.6786 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 2.3308 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -2.0854 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -0.1116 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 3.1946 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -0.3221 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2084 -1.4422 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -1.0821 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 -2.5985 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -1.0742 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 -2.6128 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -2.6997 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 0.3145 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 3.3508 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 2.7336 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.0570 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 0.7214 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 0.4247 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9025 -1.8680 1.5863 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 $$$$ XEO00037 Fluorouracil -OEChem-04222009343D 12 12 0 0 0 0 0 0 0999 V2000 -2.4548 -0.8375 -0.0007 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 1.7485 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 0.3571 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 1.0774 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 -1.2139 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 0.8612 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 0.0896 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 -0.5646 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -1.5178 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 2.0437 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -1.9842 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -2.5718 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO00038 Flutamide -OEChem-04222009343D 30 30 0 0 0 0 0 0 0999 V2000 2.1686 -2.7578 0.1360 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 -1.4123 -1.0348 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 -1.2904 1.1363 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 1.4873 0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 2.6365 -0.1467 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0203 0.5821 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -0.4913 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 1.3979 -0.0827 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6201 -0.6271 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 -0.0204 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 0.2645 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -0.4681 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -0.9324 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 0.0758 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 -1.0315 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 0.9017 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6388 1.3425 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 1.8070 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 -1.4641 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -1.5340 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -1.5034 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -1.9972 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 0.3889 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 -0.5911 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 0.9714 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 -1.6867 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -1.5669 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 -0.1530 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 2.1049 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 2.8813 -0.1182 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 $$$$ XEO00039 Fomepizole -OEChem-04222009343D 12 12 0 0 0 0 0 0 0999 V2000 1.3237 0.6845 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -0.6544 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -0.0043 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 1.1249 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -0.0810 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -1.0697 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 2.1791 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6522 0.6920 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 -1.0527 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 0.0584 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -2.1321 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 1.2401 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO00040 Furosemide -OEChem-04222009343D 32 33 0 0 0 0 0 0 0999 V2000 -2.5979 2.9547 0.0275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 0.2607 0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 0.0886 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 -0.9877 0.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8239 1.5312 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 -3.3535 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 -2.6916 -0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 0.0029 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 0.2647 -1.6747 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 0.0623 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 0.2221 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -1.1037 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -1.0238 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 1.1702 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4779 1.3084 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 1.3883 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 0.8225 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -2.4205 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 1.1107 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 0.5011 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -0.1077 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -1.9298 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 1.7744 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 1.7920 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -0.9114 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 2.2342 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 1.6821 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 -0.5885 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 1.1329 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 0.5049 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 -0.6886 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -4.2366 0.6980 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 $$$$ XEO00041 Gabapentin -OEChem-04222009343D 29 29 0 0 0 0 0 0 0999 V2000 2.3571 1.7533 -0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 -0.2795 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -2.4489 0.4608 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 -0.1812 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -0.6919 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 1.2246 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -0.6125 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 1.3007 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 0.7912 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -0.0927 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.1622 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 0.3991 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -1.7034 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -0.0601 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 1.9543 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 1.5533 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -1.3330 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -0.9001 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 2.3394 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 0.7225 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 1.4761 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 0.7948 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.0356 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 0.5989 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 -1.2738 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 -0.7979 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -2.4427 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 -2.8616 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 2.1169 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO00042 Gemfibrozil -OEChem-04222009343D 40 40 0 0 0 0 0 0 0999 V2000 -0.6630 0.1444 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -1.5237 0.9762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 0.2145 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 0.1813 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 0.3825 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 1.3361 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0383 1.5104 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 -0.8246 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.4312 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -0.3489 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -0.0907 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -1.3737 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 0.9733 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1169 0.7515 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.5953 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 -0.5328 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -2.5226 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 1.8872 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.7507 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -0.5975 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.9712 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 2.3388 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 1.9483 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 2.2486 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 1.3608 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -1.0221 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1468 -1.7868 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -0.4515 -2.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 1.8562 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 2.1030 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -1.8357 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 1.9789 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9386 -2.5897 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 -0.7194 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -3.4771 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -2.3970 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -2.5947 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 2.0691 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 2.8018 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 1.6810 -0.9809 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-04222009343D 68 70 0 0 0 0 0 0 0999 V2000 -2.5584 -3.3766 -1.0960 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 -0.4212 -2.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 -4.5060 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -3.2353 -2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.2676 0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -0.7281 0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 0.3636 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -1.9266 -0.4662 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 0.9404 0.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0913 -0.8904 1.4875 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 3.4161 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6227 1.7618 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0899 2.6792 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 2.6840 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 2.4667 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 2.4584 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 3.5791 3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -0.6212 -1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 1.6904 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 2.8600 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 2.8293 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -3.3694 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 1.5976 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 3.7622 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9818 -3.3544 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -3.3603 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1436 -0.2702 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 -2.1362 2.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 3.8888 -1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7349 -3.9727 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -2.7614 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -3.9682 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -2.7569 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 3.4098 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 4.4197 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 1.8074 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 3.2557 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 1.7122 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 1.7165 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 3.2624 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 3.4452 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7896 1.8967 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 3.4334 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 1.8834 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9626 4.1315 3.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 4.1342 3.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 2.6073 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 0.0915 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -2.0133 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 1.9797 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 1.0695 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 4.7884 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 3.7688 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -4.2690 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -3.3972 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -2.1914 2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 -2.1086 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5071 4.3532 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 4.6823 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 3.4297 -2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 -4.4458 1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 -2.2812 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.4615 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -4.4382 2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 -2.2802 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 2.4033 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 4.1165 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 3.4511 -3.0906 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 29 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 30 2 0 0 0 0 22 31 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 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 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-04222009343D 58 60 0 0 0 0 0 0 0999 V2000 -4.0331 0.0044 -0.7568 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 -1.6511 -1.8388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0561 -0.1147 -2.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 0.1754 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 1.5851 2.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 -2.9908 0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -1.3025 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 3.3603 0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2639 1.8965 -0.8895 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -0.7117 -0.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -3.8089 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -5.2326 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -3.1687 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -5.2980 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -3.2375 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -4.6652 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 -1.9701 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 1.3656 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3398 3.5155 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 2.0337 0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 1.7724 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 4.6639 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 3.1085 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.8473 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 4.2522 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 2.0805 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 1.2933 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 0.0123 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4632 -0.1086 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 1.1725 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -0.8789 -2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -3.8665 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -5.8763 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -5.6427 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -3.6906 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 -2.1227 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -6.3445 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -4.7930 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 -2.8499 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -2.5932 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 -5.2713 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -4.6682 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -3.1369 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 -1.6596 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 5.1998 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 5.3910 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 1.7291 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 1.2644 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 3.6184 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 3.1534 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 3.7960 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 5.1429 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 3.7002 -0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -0.4847 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 1.6643 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8942 -1.0055 -3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -1.8744 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -0.3588 -2.3875 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-04222009343D 49 51 0 0 0 0 0 0 0999 V2000 9.1803 -0.0588 0.2206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.7674 1.3659 0.4286 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 1.3073 -1.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -0.6296 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -0.3825 0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 0.3608 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -0.9541 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 0.8940 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -0.8337 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 0.9277 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.3371 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 0.2547 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -1.7227 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -0.9664 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.3792 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -1.7286 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 -1.0632 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 1.2823 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -0.8510 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4685 0.0611 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 -0.2595 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 -0.9445 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3937 0.9506 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 -0.3905 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6502 1.5046 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5608 0.8341 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -1.7553 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 -1.2700 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 1.9158 1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 0.2697 1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -1.8422 -0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -0.1698 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 1.2257 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 1.7007 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.0251 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.4030 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -2.4451 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 -2.0950 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 1.4897 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -1.8683 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 2.3433 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 -1.3923 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -2.7523 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1956 -2.0207 -0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4102 2.1673 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 -1.9060 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 1.4858 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9259 -0.9138 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9195 2.4585 -1.0664 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 $$$$ XEO00046 Ifosfamide -OEChem-04222009353D 29 29 0 1 0 0 0 0 0999 V2000 -2.2988 3.7376 0.2524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 0.8072 0.2413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.3019 -0.6917 P 0 0 1 0 0 0 0 0 0 0 0 0 0.0199 -1.8851 -1.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 0.5011 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -0.2295 0.1493 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0488 0.0763 0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 -1.2792 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6414 -2.6678 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -2.8385 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 1.0693 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 0.0806 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 2.1496 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 0.7805 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -1.2280 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -1.1470 2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -3.4327 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -2.8213 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -2.7267 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -3.8361 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 1.3117 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 1.0401 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -0.3793 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.6055 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -0.9500 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 2.2903 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 1.9661 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 1.8182 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 0.2647 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO00047 Indomethacin -OEChem-04222009353D 41 43 0 0 0 0 0 0 0999 V2000 -6.4605 -0.6873 -0.4755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -4.1996 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0271 3.0552 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 1.9022 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 0.4661 -1.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 1.1175 0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 0.7090 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -0.5348 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 -0.2703 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 1.6927 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 0.9126 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -1.8696 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -1.3224 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 3.1540 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 1.8304 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -2.9103 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -2.6377 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 1.2091 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 1.0638 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1443 0.8612 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9085 0.9746 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4008 0.2748 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 0.3881 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9111 0.0381 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -5.2172 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 0.0632 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 1.7940 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -2.0918 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -1.1741 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 3.4082 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 3.6751 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 3.5636 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 -3.4052 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 1.0411 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 1.2433 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 0.0067 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 0.2090 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -5.1361 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -5.2341 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -6.1784 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 1.9754 -1.4246 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-04222009353D 32 32 0 1 0 0 0 0 0999 V2000 -0.9777 0.7590 -1.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 1.4883 0.8978 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 -1.1712 0.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 0.5721 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 0.8367 -0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7554 0.0459 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -0.1848 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 0.3013 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -1.6543 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4688 0.4220 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 1.1506 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -1.0258 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 0.6572 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -1.5192 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -0.6777 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 1.8966 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 0.0768 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -0.9934 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8775 -0.1128 1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 1.5548 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 -2.1743 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 -1.7744 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 -2.1864 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4958 1.4723 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -0.1126 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7531 0.3747 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 2.1902 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -1.6937 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8899 1.0675 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -2.5590 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 2.3724 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 -0.4531 0.6891 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-04222009353D 48 50 0 1 0 0 0 0 0999 V2000 2.6726 0.6347 -0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 -0.8355 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 2.2589 1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -1.8581 -2.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 0.8381 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 2.4888 -1.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -0.8225 -1.8992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -3.0392 -2.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 0.7015 0.8132 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5968 1.5991 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 0.9895 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -0.7427 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 2.4270 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 1.8304 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -1.3457 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 1.5576 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 -1.5862 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 3.3182 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 0.3450 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 2.1413 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -2.7549 -0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -2.9583 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -3.5939 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 0.4762 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 0.0785 1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -0.5615 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2931 -1.5863 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 0.9269 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 3.1134 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -1.1905 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 4.3661 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 3.0633 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 3.2339 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 3.2119 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 1.6009 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 1.8723 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -3.5466 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -4.6418 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 1.4299 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -0.3345 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 0.9190 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3067 -0.6775 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 -0.6913 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -0.2630 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2023 -1.5299 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -2.5088 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 -1.0173 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -1.8458 2.1855 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-04222009353D 33 34 0 1 0 0 0 0 0999 V2000 4.2053 -2.4798 0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 1.7490 1.7885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 -2.1844 -0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.2163 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1962 0.6219 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 0.4537 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 1.2422 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 1.5737 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 -0.0360 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 2.1893 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 2.3574 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 1.0621 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 -1.7109 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4077 0.1271 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 -0.6431 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -0.0003 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -1.5403 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5828 -0.8977 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 -1.6676 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 0.0558 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -0.2823 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 1.7180 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 1.0252 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 -0.4438 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 -0.5452 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 2.8013 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 3.0986 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -0.5766 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 0.5876 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 -2.1403 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5228 -0.9972 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 -2.3663 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -3.4322 0.1260 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 $$$$ XEO00051 Lamotrigine -OEChem-04222009353D 23 24 0 0 0 0 0 0 0999 V2000 -1.0017 2.2965 -0.1127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 1.7166 -0.0594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -0.0193 1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -0.0380 -0.9795 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -0.4162 -2.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 0.1627 1.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 0.3371 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.3938 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7176 -0.2067 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 0.6751 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -1.6959 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.2158 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 0.4419 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -1.9291 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4719 -0.8603 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 0.1451 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -2.5423 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 -2.9430 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 -1.0612 0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -0.4197 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -0.0995 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 0.4782 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 0.3309 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 M END $$$$ XEO00052 Lansoprazole -OEChem-04222009353D 39 41 0 1 0 0 0 0 0999 V2000 -1.3874 -1.1002 0.9641 S 0 0 1 0 0 0 0 0 0 0 0 0 5.0313 2.5202 0.0806 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 1.8860 -0.7246 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 1.4396 1.3505 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -0.1001 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -2.5915 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -0.8320 0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 0.7106 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -2.3469 -1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -0.6308 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -1.1198 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -0.3249 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -0.3583 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.0144 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 0.9403 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -0.8267 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 1.0247 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 -0.0278 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.0877 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 1.9492 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -2.8014 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2241 0.9836 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 1.9555 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 0.2256 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 1.5270 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 0.4523 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -1.0826 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -1.6406 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 1.4637 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 1.7175 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 0.9790 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0566 -0.7832 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 -2.5153 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 2.7089 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -3.7906 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3097 1.0131 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1111 2.7291 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 0.3266 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 -0.5743 -0.3058 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 $$$$ XEO00053 Leflunomide -OEChem-04222009353D 28 29 0 0 0 0 0 0 0999 V2000 -5.0481 1.4396 0.0330 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 -0.4143 -1.0733 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 -0.4465 1.1058 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4998 -0.2095 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 1.5961 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -0.5984 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -1.5284 0.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -0.4197 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -0.0624 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 -0.1355 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 0.8676 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -1.5283 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 1.0462 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -1.3496 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 0.3851 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 0.6195 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 0.1285 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -1.4499 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 2.0599 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 1.7767 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 -2.5373 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.5717 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 2.0569 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -2.2195 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -2.3728 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 2.2519 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 2.5328 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 2.5451 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 18 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 16 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$ XEO00054 Letrozole -OEChem-04222009353D 33 35 0 0 0 0 0 0 0999 V2000 0.0488 2.1750 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 2.3578 1.0251 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 4.2817 0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9267 -2.4767 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -2.6423 0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.7872 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 0.0797 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.0185 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -0.7463 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 0.2736 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 0.2435 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -0.8858 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 3.2701 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -1.4084 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.4229 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1391 -0.4188 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 -1.5821 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -1.2447 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -1.3506 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 3.6787 1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -1.9243 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 -2.0630 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 0.9843 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.8858 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 0.9960 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 0.8642 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.0792 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 3.3165 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4677 -2.0496 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4444 -0.2308 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -0.2844 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -2.3001 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 4.2190 1.9940 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-04222009353D 50 53 0 0 0 0 0 0 0999 V2000 -3.8155 -5.0246 0.1273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -0.7628 -0.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 1.5199 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 0.4133 -0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 2.4290 1.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 0.3090 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 1.5838 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.9476 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 0.2956 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2501 1.6411 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.8347 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -1.0010 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 1.6187 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 -1.2108 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -0.1847 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 1.0440 -1.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 1.9818 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -2.0566 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 0.4752 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -2.4696 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 3.2474 -0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -3.2933 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0218 -3.5014 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 4.0951 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 3.6430 1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 -0.7860 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -2.2238 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 2.5248 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 1.5934 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -1.0968 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 -1.8702 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 1.7448 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 2.5142 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -1.7086 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -0.8169 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 -0.7012 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 0.1398 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 1.5676 -2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4964 0.7562 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -1.9161 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 -2.6365 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 3.5803 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -4.0727 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 5.0795 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 4.2655 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8979 -0.2367 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -0.3142 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0180 -2.2788 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4803 -2.7910 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -2.7148 -1.0774 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-04222009353D 38 37 0 1 0 0 0 0 0999 V2000 -0.2651 -1.3531 -0.9465 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 -3.4034 -0.4080 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -1.6567 -0.1353 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.8140 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 0.2019 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -0.4268 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -1.2385 1.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 1.7614 -1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -1.1382 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 0.2019 -0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7410 0.5446 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 1.3305 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -0.2513 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 2.9138 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -0.4396 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6495 3.3273 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 0.1715 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -0.3317 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -2.0278 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 0.0620 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 0.4042 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 1.6022 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 3.7536 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 2.6106 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.2966 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -1.5112 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 4.1677 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 3.6166 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 2.4913 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 -0.2968 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2470 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 0.0524 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 0.7010 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -0.9840 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -0.6045 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.4079 3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.4017 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -2.8665 2.7008 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-04222009353D 35 37 0 0 0 0 0 0 0999 V2000 -3.3671 2.1305 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3541 -0.9229 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 0.0126 -1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -0.1669 1.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 0.4874 -0.8111 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -0.4496 0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 0.3132 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 0.7155 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 0.9766 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 0.4266 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 1.2659 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 1.3894 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 -0.0416 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 1.1209 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 0.0260 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -1.1220 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 0.1904 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 -2.1505 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1146 -0.8381 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 -2.0085 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -0.4103 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6435 -0.9445 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 0.1026 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -0.5462 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 1.5895 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 1.8154 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -0.8368 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -1.2765 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 1.0909 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 -3.0622 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1564 -0.7279 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -2.8093 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 -1.5699 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3561 -1.3748 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9624 0.0731 -0.1416 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-04222009353D 55 58 0 1 0 0 0 0 0999 V2000 -6.5085 3.3198 -0.2186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 0.1454 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 1.2361 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -0.6699 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 1.5613 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -0.1800 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 2.0519 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -0.3218 0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2516 1.7028 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 0.6020 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.7672 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 0.9279 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 1.6419 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 0.3718 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 -2.5394 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -2.2627 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 0.6678 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.4855 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.4880 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 1.2180 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -3.8644 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -3.5878 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -0.0493 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 2.2762 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -4.3886 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 -0.2318 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 -0.4991 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -0.3346 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -1.7279 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -0.6264 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 1.7349 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 2.2055 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -0.3403 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -0.8230 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 3.0966 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 2.0322 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.3111 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 2.7573 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.6455 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 1.8109 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 -0.4217 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 -2.1397 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -1.6607 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 1.0251 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1649 0.6880 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 3.3066 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 1.0445 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -4.4878 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -3.9943 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -5.4197 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -0.5822 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 -1.0604 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.2412 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -0.4761 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 0.4978 3.1935 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-04222009353D 33 34 0 0 0 0 0 0 0999 V2000 3.6687 2.2790 -0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.2850 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.3523 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.6045 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -0.0574 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 0.1814 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -0.3487 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -1.1458 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -0.9053 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 1.7720 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -1.5687 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 0.2809 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 0.8752 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -1.6881 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -0.4290 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -2.3979 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -1.7684 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 1.6789 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 1.3527 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -1.6681 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 -1.2479 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 1.6327 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 2.6869 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9817 1.9245 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -2.4113 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 0.5102 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9182 0.6972 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 1.9518 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -2.1995 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 0.0269 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4462 -3.4393 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 -2.3220 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 3.2200 -0.4092 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-04222009353D 30 31 0 1 0 0 0 0 0999 V2000 0.9049 0.1455 -2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -0.8952 1.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 0.2277 1.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2759 -0.5168 -0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 0.6562 0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3596 2.1846 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 0.0727 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.0422 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 -0.4479 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 2.8626 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.1045 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 0.6251 -0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -1.1637 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -1.6672 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 0.0624 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -1.0836 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 2.5450 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 2.5144 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 0.3996 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 2.6151 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 2.6080 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 3.9499 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -1.5990 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.5061 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -0.6400 -2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -2.1897 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -1.1839 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -2.5619 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 0.5139 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -1.5228 0.0296 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 $$$$ XEO00061 Methazolamide -OEChem-04222009363D 22 22 0 0 0 0 0 0 0999 V2000 -2.7934 0.6293 -0.1077 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 0.9296 -0.0311 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 1.9394 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -0.3921 -0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 1.3624 1.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -1.6285 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -1.3405 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 0.8052 1.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -0.5434 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -0.0519 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.5752 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 -3.0240 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 0.6935 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 1.1962 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -3.3130 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -3.2127 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -3.6677 -0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.5240 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 -0.0578 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 0.6828 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 2.2662 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4414 1.0293 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO00062 Methoxsalen -OEChem-04222009363D 24 26 0 0 0 0 0 0 0999 V2000 2.9262 -0.6841 0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 -0.9016 0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -2.2724 0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 -0.8986 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 1.2076 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.1757 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.2100 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -0.1768 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -0.9183 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 1.9204 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 1.5473 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 1.8883 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 0.3666 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1326 1.1929 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.2725 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -3.0330 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 3.0009 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 2.5320 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 2.9666 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 0.1183 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0913 1.6956 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -2.6084 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -4.0466 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -3.0942 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00063 Metyrapone -OEChem-04222009363D 31 32 0 0 0 0 0 0 0999 V2000 0.9339 -2.1697 1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 1.5779 -1.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 0.5188 -0.9154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -1.4643 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 -0.2332 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -1.8268 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -2.6807 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6364 -1.3462 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 -0.2525 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 0.1195 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.4842 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 1.2392 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 0.9282 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -0.4326 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 1.9278 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 1.9312 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 1.6790 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -1.0172 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -2.0672 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 -2.7043 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -2.7932 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -2.6054 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9113 -3.6140 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 -0.4255 1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 0.2543 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 1.5653 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 1.0918 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -1.3550 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 2.8088 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 2.8794 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 2.4285 -0.4641 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 $$$$ XEO00064 Mitotane -OEChem-04222009363D 28 29 0 1 0 0 0 0 0999 V2000 0.5311 -3.4877 0.0176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -2.8230 0.4328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -0.1497 -2.4626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.3987 0.0393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -0.8791 -0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0213 -0.3139 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 0.1927 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -2.1942 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 0.4058 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -0.5042 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 0.5501 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 0.7451 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 0.9348 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 0.0250 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 1.5251 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 1.7200 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 0.7444 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 2.1101 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -1.2120 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 -2.0571 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 0.5632 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -1.0383 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.4480 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.4936 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -0.1268 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 1.8402 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 2.1733 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 2.8687 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ XEO00065 Neostigmine -OEChem-04222009363D 35 35 0 0 0 0 0 0 0999 V2000 -1.6246 0.2985 -0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -0.1126 1.4808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0159 -0.8861 -0.0093 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7412 -0.4757 -0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 0.1572 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -0.9381 1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0896 -0.4902 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 -2.2830 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -0.2809 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 1.4306 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 0.6697 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 2.3811 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 2.0006 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -0.1022 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -0.9126 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 -0.4563 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 -1.1462 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 -1.7429 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 0.0085 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 0.4462 -0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -1.2820 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -0.3903 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -2.2847 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 -2.9667 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7704 -2.6087 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3842 -1.2948 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 1.7514 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 3.4177 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 2.7462 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -0.9013 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -1.9311 0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -0.2420 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 0.2211 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 -1.4675 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -0.1209 -2.1442 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-04222009363D 43 44 0 0 0 0 0 0 0999 V2000 3.0193 0.8174 -1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -1.3952 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 1.9520 0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -2.0777 -1.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 1.8926 -1.6966 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4114 0.3833 -1.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 -2.3912 0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 1.2558 -1.2954 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3486 -0.1935 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -0.1939 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -1.5566 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 0.8569 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 -1.2627 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3613 -2.5684 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 1.5330 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 1.1412 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6098 0.9962 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -1.7154 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -1.3548 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -3.9245 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 2.5036 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 2.1119 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 2.7931 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 1.8986 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 -1.5017 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 0.0103 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 -3.1712 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 0.6165 2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 -2.1765 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -1.5443 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 -0.4408 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -4.1162 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -4.7038 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -4.0267 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9516 3.0557 0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 2.3317 3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 3.5473 2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 2.8132 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0469 1.6367 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 2.0486 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -2.5504 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1667 -0.9013 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 -1.1217 0.9171 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-04222009363D 52 53 0 1 0 0 0 0 0999 V2000 2.1975 0.8553 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9262 -0.3856 1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 1.4611 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6333 -1.4052 -0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -2.5995 1.9478 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4359 -0.8420 2.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 2.6716 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -1.7569 1.4885 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9434 0.1755 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0180 1.3976 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 0.4903 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -0.9311 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 2.5652 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 1.6881 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 1.2501 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5439 -1.8417 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -1.0269 -1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 3.8086 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -0.5552 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 2.0800 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 0.2236 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 0.6668 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 -2.8583 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -2.0435 -2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -2.9590 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 -0.0718 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 1.2775 -1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -1.3345 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -0.0825 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9414 3.5584 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 -0.3207 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 4.6363 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 3.6833 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 4.0961 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 2.9392 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 2.3578 -2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 1.2757 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -0.6930 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 1.6079 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -0.0994 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -3.5899 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -2.1174 -3.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -3.7488 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 -0.4193 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -0.8543 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 0.8203 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 0.9509 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 2.2323 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 1.4537 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 -1.2667 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 -2.3466 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -1.0941 2.6588 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 $$$$ XEO00068 Nitroglycerin -OEChem-04222009363D 20 19 0 0 0 0 0 0 0999 V2000 0.0424 -1.3569 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.1938 -0.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 0.9543 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -2.6329 -0.9457 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5454 -2.7561 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 1.8382 0.1442 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2965 1.5003 -0.9379 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6890 0.1002 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 2.2897 1.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 -2.3340 0.2369 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5993 0.6429 0.1229 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7640 1.6465 0.1631 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1644 -0.4658 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 0.5245 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 0.2429 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -1.0291 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 1.0753 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 1.2205 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -0.4513 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 0.9527 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 M CHG 6 4 -1 6 -1 7 -1 10 1 11 1 12 1 M END $$$$ XEO00069 Omeprazole -OEChem-04222009363D 43 45 0 1 0 0 0 0 0999 V2000 0.2799 0.7535 -0.8523 S 0 0 1 0 0 0 0 0 0 0 0 0 5.6802 -1.1956 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 2.2559 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 -0.0818 0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 1.0085 -0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -0.8269 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 1.3692 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -0.0049 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 0.2489 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -0.6385 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.2739 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 0.3371 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.3553 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -0.8048 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.7890 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -1.8598 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 0.6219 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 1.6113 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -1.7284 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8306 -0.3083 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.4631 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 1.1362 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2567 -2.2506 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6184 1.1125 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -1.0730 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 0.4398 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.8901 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -1.6254 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 -2.3342 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -2.6025 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 1.5336 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 2.5182 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -2.6284 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -2.1717 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 2.1983 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3008 0.5521 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1989 0.9483 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 -2.8477 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -2.8993 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 -1.8507 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2495 2.0066 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7108 1.1318 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3713 1.1144 -1.5167 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-04222010073D 43 45 0 1 0 0 0 0 0999 V2000 0.2801 0.7535 -0.8506 S 0 0 1 0 0 0 0 0 0 0 0 0 5.6794 -1.1955 -0.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 2.2558 -0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1755 -0.0818 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 1.0087 -0.7845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -0.8258 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 1.3690 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 -0.0051 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 0.2481 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 -0.6395 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.2748 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 0.3372 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -0.3558 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 -0.8042 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 0.7892 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -1.8613 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9692 0.6215 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 1.6116 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9657 -1.7280 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -0.3087 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 -1.4632 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 1.1374 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 -2.2501 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6182 1.1125 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -1.0732 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 0.4397 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 1.8900 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -1.6273 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 -2.3358 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -2.6038 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 1.5331 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 2.5190 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 -2.6280 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 -2.1719 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9170 2.1997 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 0.5540 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1977 0.9493 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8888 -2.8473 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -2.8986 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8829 -1.8494 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2494 2.0067 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7106 1.1319 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 1.1140 -1.5192 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 $$$$ XEO00071 Phenylbutazone -OEChem-04222009373D 43 45 0 0 0 0 0 0 0999 V2000 0.4591 -3.0951 0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 0.8807 2.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 -0.8608 0.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.3512 0.7852 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -1.3669 1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -1.5889 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -1.9201 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 0.1041 1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -0.8724 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -1.0704 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -1.0710 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 1.6419 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -0.3314 -2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 -2.2241 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 2.7923 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -0.1248 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.7594 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -2.4299 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 4.0530 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 -0.3308 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 3.0203 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 -1.4833 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 4.1670 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -1.8441 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 -2.6622 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -1.2204 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -1.2460 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9408 0.2036 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.1384 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2674 -0.7088 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.7450 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -0.6897 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -0.4882 -3.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.9677 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 2.7654 1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.7469 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 0.9058 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 -3.3220 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 4.9467 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 0.3972 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 3.1097 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5089 -1.6443 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 5.1487 -1.1781 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-04222009373D 38 38 0 0 0 0 0 0 0999 V2000 1.1748 0.1348 -1.4334 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.1317 -2.0808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 1.3665 -2.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 1.0624 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 -1.2043 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 0.2643 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 1.4271 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -0.9781 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 1.7908 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -1.6597 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 0.0462 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 2.1763 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -2.9477 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -1.1913 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 1.2164 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -1.2612 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.1466 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -0.0922 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -0.1651 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 2.2941 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 1.1942 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 -0.7929 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5107 -1.6616 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 2.6454 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 0.9847 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -1.8852 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -0.9874 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 1.3448 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 3.0105 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 2.4941 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 -2.7526 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -3.6605 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -3.4171 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -2.1128 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 2.1899 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7634 -2.2360 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 2.0811 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9316 1.0022 1.1017 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-04222009373D 37 37 0 0 0 0 0 0 0999 V2000 -0.2193 -0.1098 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -2.1379 -0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 0.1941 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8920 1.1504 0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 0.5861 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 1.2948 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -0.9951 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -0.5395 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 2.5398 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -1.4530 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.0108 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -0.4432 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -1.2953 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 0.9187 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 0.6112 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3975 -0.7621 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 1.4516 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 0.8792 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 1.4452 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8254 1.0391 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 1.5334 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -1.8496 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -0.8338 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -0.8049 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -1.4294 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 3.0538 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 2.3148 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 3.2570 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 -0.8104 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8722 -1.5057 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7711 -2.4585 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 -2.3658 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 1.5923 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 -1.4273 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 2.5232 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 2.1464 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 0.5420 0.7479 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-04222009373D 40 42 0 1 0 0 0 0 0999 V2000 2.2418 -1.5610 1.0139 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 0.1035 -0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 1.8089 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 0.9162 0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1766 0.9701 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 0.7227 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -1.2931 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 1.3420 1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 0.0593 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -2.1562 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 1.4330 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 3.1981 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 2.0076 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -1.8872 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 0.6752 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -3.5414 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 2.6130 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -3.2652 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 1.9474 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -4.0929 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -0.0892 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 0.6840 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 2.0026 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 2.2156 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 1.5446 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 0.5298 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.3589 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 1.7224 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 1.9352 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 3.8355 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 3.4547 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 3.5528 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 2.5745 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -1.3037 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.1679 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -4.2073 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 3.5980 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -3.6868 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 2.4126 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -5.1638 -0.0581 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-04222009373D 31 31 0 0 0 0 0 0 0999 V2000 -0.0014 1.9782 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 0.6448 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 0.6452 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.0834 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0829 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.6142 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -1.4783 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -1.4778 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 0.3535 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 0.3539 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 0.3540 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 0.3540 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.1755 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 1.7288 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.7281 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -2.0441 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 -2.0433 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 -0.6951 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 0.9694 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7738 0.5801 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 0.5845 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 0.9680 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 -0.6952 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.6938 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 0.9730 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.5777 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 0.5777 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 0.9731 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -0.6937 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -3.2616 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 2.2874 -0.6653 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-04222009373D 30 31 0 0 0 0 0 0 0999 V2000 5.3314 0.1055 0.0311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.9466 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 1.4132 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 2.5708 -0.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 0.2531 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2127 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.9236 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -2.2366 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 0.1877 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.3636 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -0.0688 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 0.4194 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -3.0276 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.2393 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -0.0940 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.3943 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 0.1376 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -2.1290 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.8320 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -0.2439 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 0.6208 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -3.2104 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -3.9990 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -2.5113 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -0.2938 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 0.5763 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 2.7167 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 3.3900 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 -0.6038 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 1.1196 -0.1154 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-04222009373D 57 61 0 0 0 0 0 0 0999 V2000 9.1912 -1.7833 0.1494 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 1.6240 -0.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 -1.6400 -0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 1.0186 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 -0.9340 -0.1628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 1.7000 -0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 1.3684 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 0.2812 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 0.2594 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 1.2730 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 0.0153 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 0.9922 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 0.8058 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 0.5438 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 0.8902 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 0.6692 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 -0.3053 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1085 -2.2907 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4615 -2.5340 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3969 0.1440 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4041 -1.4136 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8599 -0.1049 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.7450 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 1.6171 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4036 0.4267 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -1.5810 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 3.0703 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7228 -0.0170 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -2.0600 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -1.2906 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7374 -0.7190 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.5248 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 1.2098 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 2.3036 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 1.2110 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 0.0665 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 -1.0019 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.0242 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 1.7618 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 1.5760 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 -0.1661 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 1.8622 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 0.1567 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 -3.0122 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1716 -2.4610 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3577 -2.5743 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8607 -3.5008 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4029 -1.5978 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5024 -1.3656 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9568 -0.0793 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4543 0.7301 0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -2.1901 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 3.2609 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6913 3.4531 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 3.6571 -0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 0.5857 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 -3.0462 1.0395 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-04222009373D 36 38 0 0 0 0 0 0 0999 V2000 4.6836 -0.2785 0.0024 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 2.9316 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 1.3377 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 0.1136 -1.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 0.1465 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 1.4752 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 1.0480 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 0.7146 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 2.9153 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 0.2312 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 -0.7419 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 0.8147 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 0.8689 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 1.6516 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 0.4076 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.4618 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -1.4420 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -1.4308 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -2.0549 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 -2.8308 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -2.8198 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 -3.5197 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 3.4640 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 3.3982 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4978 0.9457 -2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 1.0426 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 0.2267 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.3241 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -0.9190 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -0.8993 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -2.4064 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -2.4406 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -2.3666 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 -3.3759 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -3.3564 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 -4.6011 -0.0070 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-04222009373D 39 39 0 0 0 0 0 0 0999 V2000 -2.2524 1.4364 0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3266 -0.0167 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 -1.0588 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 -0.6674 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1866 -0.3582 1.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -0.2605 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 0.6907 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 0.4835 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2232 -0.0580 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -0.4488 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 0.8618 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 0.2427 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7464 0.1213 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6027 -0.4123 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 -1.4514 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0508 0.8778 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8865 -1.2005 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 1.1287 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3345 0.0895 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 -0.7424 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -1.0554 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 1.4764 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 1.1846 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 1.2718 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 0.9864 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -0.5453 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -0.8611 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -0.9078 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -1.2557 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 1.6492 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 1.3663 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -1.6329 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -0.1600 1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -2.4613 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 1.7332 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6013 -2.0095 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7670 2.1329 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3980 0.2850 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0700 -1.9715 0.9521 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-04222009373D 36 38 0 0 0 0 0 0 0999 V2000 -0.2991 -2.1848 0.3841 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -3.5281 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -1.9417 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 0.0561 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -1.5721 -0.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 0.0758 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 1.2731 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.1978 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.1560 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 1.2227 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 -2.0408 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -1.5475 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 0.0190 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 -1.2021 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -0.7360 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 0.8304 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 1.3675 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.2552 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 0.4529 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 2.5448 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 3.4323 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.5772 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -2.1407 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -3.1077 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -2.4644 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 0.3299 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 -1.4688 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -1.0400 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 1.7550 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 0.6274 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 2.1692 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 2.6635 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 4.2356 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 4.4944 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1694 2.1366 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 1.0018 -0.7634 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-04222009373D 49 52 0 1 0 0 0 0 0999 V2000 3.6146 -1.7371 0.6817 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.0811 -3.1918 -0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 0.0967 3.2111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -1.2507 1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 -0.9025 0.2525 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 0.1087 1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -1.8970 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -2.2330 1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 -2.1140 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -0.4428 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 -1.3347 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 -0.8354 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 1.5003 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 -1.7816 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 2.4416 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 0.1760 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 1.9258 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.5339 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -1.7165 -2.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 3.8008 1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 0.2409 -1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 3.2851 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 -0.7054 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 4.2225 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 0.7462 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -0.8977 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.6766 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 0.0329 -2.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 1.3200 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -2.5101 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -3.2844 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 -2.1211 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -0.2781 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -1.4689 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -2.5578 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 2.1762 2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 0.8872 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 1.2400 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -2.4467 -3.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 4.5322 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 1.0173 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 3.6130 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 -0.6557 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 5.2806 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 1.0492 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.8967 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 2.6794 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -0.2445 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 2.0447 -3.3183 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 $$$$ XEO00082 Temozolomide -OEChem-04222009383D 20 21 0 0 0 0 0 0 0999 V2000 2.6498 1.6852 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 -1.6976 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 0.7933 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 -0.6593 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 1.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -1.5299 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -1.7251 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 0.2869 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 -0.2747 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 0.2747 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 0.6761 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 1.9271 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.9581 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -0.4433 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 2.9218 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -0.0519 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -1.5450 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 -1.5476 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 1.3019 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 -0.1847 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ XEO00083 Thalidomide -OEChem-04222009383D 29 31 0 1 0 0 0 0 0999 V2000 -1.3627 -0.0566 -2.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 2.5651 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -1.9761 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 -0.5033 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 0.3778 0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -0.2925 -0.9555 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 0.6544 0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9692 0.0997 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.3851 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 0.0514 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 1.3548 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -0.8932 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 0.6439 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 -0.7154 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1199 -0.1933 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 1.1348 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -1.6556 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 0.2004 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 -1.1813 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 1.7390 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 0.5551 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -0.9831 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6513 1.4639 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9287 -0.0552 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -0.6702 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8197 2.1966 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -2.7177 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 0.5416 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -1.8857 0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00084 Thiabendazole -OEChem-04222009383D 21 23 0 0 0 0 0 0 0999 V2000 4.4521 -0.7710 0.0006 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.0932 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 -1.1290 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 1.1666 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5298 0.7016 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -0.6895 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -0.0352 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -0.0181 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 1.4228 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -1.4210 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 0.6788 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -0.7179 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -1.1728 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.8915 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 2.0476 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 2.5067 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -2.5063 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8638 1.1983 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -1.2685 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -2.2040 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 1.6666 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ XEO00085 Thiotepa -OEChem-04222009383D 23 25 0 0 0 0 0 0 0999 V2000 -0.3484 0.9498 2.1094 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 0.0526 0.3907 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 0.1092 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -1.5760 0.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 0.6587 -0.5169 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -0.6123 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 0.8877 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -2.2383 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -1.9546 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 2.0148 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 1.7084 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -1.1384 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 -1.0924 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 1.4132 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 1.3712 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -1.6666 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -3.2573 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0121 -2.7887 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -1.2307 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 2.5500 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 2.2072 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 1.6867 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 2.1426 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ XEO00086 Troglitazone -OEChem-04222009383D 58 61 0 1 0 0 0 0 0999 V2000 -4.5147 -1.7839 -0.7418 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 1.4788 -0.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 2.8248 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -3.8323 0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 0.0960 1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 -3.6813 -1.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 -1.8615 0.0927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 2.2344 0.0656 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5994 1.9012 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 0.4153 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -0.3946 0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 0.1721 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4411 2.0034 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 3.7104 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -1.7483 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 -0.5977 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -1.9402 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 -2.5166 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -2.3944 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 0.0208 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9703 -2.7655 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8565 2.3636 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 1.4331 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 2.7233 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 1.5453 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 0.9334 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 -0.3995 0.3098 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0713 2.2557 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 1.0778 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5031 -0.6646 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0561 -2.6089 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 2.4881 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 2.1642 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 0.1603 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 0.2046 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 0.9370 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 2.2679 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 3.8900 0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 3.9880 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 4.3863 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 -3.4878 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2674 -2.0806 3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -2.1290 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6091 0.1172 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4084 -0.5796 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 1.0204 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 -3.4018 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -3.3973 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 -2.1783 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9225 -4.3102 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5266 1.6920 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 0.8782 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 3.3627 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 1.2738 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 -0.4380 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 2.5378 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 0.4547 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8804 -2.1786 0.2392 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-04222009383D 74 78 0 0 0 0 0 0 0999 V2000 -6.2835 0.0835 0.9270 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5765 -2.7104 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -1.7040 -0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 3.7996 -1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -0.8624 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 0.1425 2.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 0.7334 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 4.4508 0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -0.5454 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 0.5972 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -3.9208 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2846 -4.0288 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -5.1018 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6152 -4.4570 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2694 -5.1730 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -1.6486 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 2.3297 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 2.9625 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 3.2851 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 0.7383 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 2.3418 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 1.0316 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 4.2656 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 3.0064 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 1.7120 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 1.7533 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 5.6990 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.5122 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.4366 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 1.9541 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 0.6375 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -0.1214 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 0.0561 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 -1.6165 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 -1.9857 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 4.5020 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 -2.5969 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -3.3351 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 -0.9611 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2728 -3.9463 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -4.3155 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -4.0192 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3886 -3.0915 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -4.8057 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -6.0262 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 -4.9857 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 -5.1003 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 -3.5788 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7553 -4.6665 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 -6.2110 0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.5590 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 3.0728 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -0.6973 1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.3235 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 5.0721 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 3.7600 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8817 1.4769 2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 6.4527 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 6.0256 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 5.5294 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -0.1759 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 2.5287 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.1511 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 1.2478 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 4.0377 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 4.6354 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3994 5.5039 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2454 -2.3418 2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3464 -3.6418 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 -0.3780 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3179 -1.4417 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4724 -0.3067 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 -4.7100 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3044 -5.3664 -0.5359 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-04222009383D 57 60 0 1 0 0 0 0 0999 V2000 1.3287 0.0906 1.2721 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.2132 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 2.1297 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 -0.0598 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6113 2.3761 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 0.1011 1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.1572 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9003 -1.0629 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4920 -0.9308 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2088 0.3314 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1045 -0.3416 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7741 -2.2571 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.3861 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 -1.8333 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3184 1.6068 -0.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6876 0.4785 -0.6239 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3175 -2.2069 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.4061 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -2.0792 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.8523 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 0.4565 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -2.7767 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 0.7849 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.6276 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.9671 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 1.9185 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 1.5196 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 0.2102 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -1.1522 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.8187 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -2.4488 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -3.1705 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 1.2796 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 2.2947 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -1.9286 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 2.3829 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -3.0626 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -2.4364 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -0.3763 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 1.3540 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.4524 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -2.0220 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -2.9903 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -2.4518 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -3.7925 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -2.8228 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 0.1591 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.8288 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.6132 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 0.6895 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.6233 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 2.9226 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -1.9274 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 2.5007 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 2.1369 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 2.3856 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9150 1.9091 1.5491 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 2 50 1 0 0 0 0 3 15 1 0 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 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 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 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 0 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 0 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-04222009383D 42 45 0 1 0 0 0 0 0999 V2000 1.1403 -1.6348 -2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 1.0514 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -1.9766 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 2.7847 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 2.4464 1.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -1.6752 1.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 -1.6931 -0.1926 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.7482 2.7597 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 1.4958 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.7408 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9053 -1.1554 -0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2531 -2.8313 1.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2115 -2.8522 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 0.3904 -0.7317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3213 -0.6944 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 0.4936 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 1.2122 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -0.8722 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 1.7088 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -1.0216 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 0.3694 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 1.5763 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 0.1308 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 1.7281 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.9216 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.7853 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -1.0465 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -3.7653 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -2.7889 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 0.7980 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 0.9351 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 2.2742 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -0.7959 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.1209 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -1.7203 -3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 1.0398 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 -0.3093 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 -0.5599 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 2.7985 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 3.6113 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 0.8917 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 1.9201 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 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 6 10 1 0 0 0 0 6 12 1 0 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 0 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-04222009383D 44 47 0 1 0 0 0 0 0999 V2000 5.0614 1.1501 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 0.1485 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 0.5840 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9839 -0.6954 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5151 -0.7803 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2462 0.4358 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0948 0.3353 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9554 1.7926 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.8059 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 1.7758 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -1.1612 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -2.0728 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 0.7312 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 0.3642 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -2.1589 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -0.8743 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 1.5065 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -0.9297 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 1.4358 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 0.2188 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.6750 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 -0.7504 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 0.3544 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1534 0.5204 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 1.7938 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 2.7297 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 -2.6878 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -2.1275 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.0029 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 2.6014 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -1.3215 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -1.6102 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -2.9540 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -2.1013 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 1.6589 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.7696 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.0912 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -2.4285 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -2.9658 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 0.8680 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 2.4755 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -1.8813 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 2.3416 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2408 1.0380 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 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 0 0 0 0 4 5 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 12 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 14 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 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-04222009383D 42 45 0 1 0 0 0 0 0999 V2000 -4.9401 -1.1744 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8571 -0.1348 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.6758 -0.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6433 -0.5947 0.2927 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5246 0.7795 0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2261 -0.4418 -0.5345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9753 -1.8030 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 1.7930 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -1.7829 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 2.0683 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 -0.3164 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 1.1746 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -0.7077 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.3650 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 2.1624 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 0.8780 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 -1.5076 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 0.9386 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -1.4320 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5147 -0.2099 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 0.6094 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.7606 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -0.3677 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 -1.8168 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -2.7366 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 2.7041 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 2.0584 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -2.0095 0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -2.6075 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 2.9514 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.0872 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 1.3836 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1042 1.5115 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -0.7587 2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 0.1296 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 -1.6164 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 2.4451 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 2.9638 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -2.4807 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 1.8973 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -2.3341 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 0.7897 0.5371 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 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 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 14 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 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-04222009393D 31 32 0 1 0 0 0 0 0999 V2000 -2.0773 1.8281 0.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 0.6046 1.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -0.7151 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 0.9564 -0.3677 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 0.1312 0.1415 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8570 -0.5212 0.2559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5350 -0.5651 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 1.5317 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -1.1849 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 0.6636 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 -0.1059 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 -1.6450 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 0.9138 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 -0.0373 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -1.8550 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 0.2110 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -1.2265 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 -0.3854 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -1.6509 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 2.2649 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 1.6162 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -2.0580 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -0.5054 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 -2.2109 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 -0.8086 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 -2.3011 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 1.6265 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -0.3091 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -2.0310 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -1.6459 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 -2.7273 0.6586 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 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 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 $$$$ XEO00093 Isoflurophate -OEChem-04222009393D 25 24 0 0 0 0 0 0 0999 V2000 -0.0015 0.9621 0.2076 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 0.9498 -1.3634 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.3130 0.6213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 0.5354 0.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 2.2860 0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 -0.3142 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -0.7001 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -0.2317 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -1.5668 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -0.7039 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -0.9036 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7588 0.5597 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -1.5128 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -0.4931 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 0.7862 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -0.9020 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -1.5911 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 -1.6130 1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -2.4688 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -1.4901 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -0.9230 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 0.2561 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -1.8633 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -0.8724 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 -0.1011 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO00094 Progesterone -OEChem-04222009403D 53 56 0 1 0 0 0 0 0999 V2000 5.5193 -0.1943 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -0.2507 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 0.9512 0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3077 -0.2438 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0467 0.9463 -0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6905 -0.3711 0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1518 -0.4560 -0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6031 0.0988 0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6068 -1.5287 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -1.6282 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 2.1533 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 2.1632 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 1.6284 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.8486 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -0.3066 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 2.1357 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -1.6553 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.6683 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.6330 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -1.6330 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 0.9011 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -0.3272 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -1.9304 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 0.8817 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 0.9952 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -0.3333 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.1162 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -1.5603 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -2.4141 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.8175 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 -2.5134 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.0076 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 2.4836 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 3.0892 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 2.1911 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 1.9412 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 2.0657 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 0.5632 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -1.1975 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.3621 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.2528 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 3.0064 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.6512 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -2.6078 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 0.0706 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.6600 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -0.5891 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -2.4457 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 -1.7721 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.8437 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -1.7651 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 -2.6714 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -2.3109 0.5558 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 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 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-04222009403D 49 52 0 1 0 0 0 0 0999 V2000 -5.1688 1.0642 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 -0.1426 0.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -0.7358 0.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7810 0.5499 0.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6213 -0.7773 -0.3126 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2144 0.4455 0.1817 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6735 0.4721 -0.4175 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9904 1.7417 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 1.7829 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 0.2436 0.7739 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0022 -1.8482 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 -2.0834 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -1.2435 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -0.9044 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -2.1048 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 0.7693 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.5542 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 0.8119 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 1.4369 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -1.0888 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 0.0565 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 -0.7663 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -0.7247 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.3087 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 1.6770 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 2.6847 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 2.0656 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 2.5906 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 0.3777 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -2.7575 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0056 -2.1153 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -2.9414 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 -2.2096 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 -1.3852 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -1.7424 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -2.1230 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 -3.0415 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -0.0294 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 1.7114 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 0.8240 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 1.4748 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 2.5611 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.1670 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 1.8480 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.6934 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 2.1630 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2829 1.6420 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 -2.0795 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 0.7930 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 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 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 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 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 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 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-04222009413D 43 45 0 1 0 0 0 0 0999 V2000 -0.5402 0.6609 1.0826 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -2.1944 -1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 1.6026 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 -0.5119 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -2.0152 1.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -0.8786 0.0727 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -1.7828 -0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -2.1792 0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -0.9926 1.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1535 1.4644 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 0.4391 -0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6744 -2.0731 0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8408 -1.8263 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 1.7308 1.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 2.7834 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 0.4262 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 -1.7785 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0615 -1.4271 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3056 0.0677 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 0.8483 -1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 0.6182 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 2.2249 -1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 1.9949 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 2.7983 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -1.3276 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 0.5810 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -3.0788 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 0.8051 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 2.3598 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 2.2624 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3127 3.4790 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 2.6302 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 3.2850 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -1.5698 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -1.7709 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 1.6146 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 -2.0218 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9951 -3.1784 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 0.4121 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5368 0.0230 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.8506 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 2.4423 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 3.8704 -0.3715 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 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 18 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 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 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-04222009413D 30 31 0 1 0 0 0 0 0999 V2000 -1.3618 -0.3949 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 0.2260 -1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 2.0267 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -2.6676 0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 2.3204 0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 0.2504 0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 0.6541 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -1.0571 -0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 1.0989 -0.8668 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7330 0.8934 -0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5826 0.6779 0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7020 -0.3072 0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0201 -1.6279 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -1.0747 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 1.1372 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -1.5583 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.5973 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 2.1233 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 0.7435 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 1.4960 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 -0.1712 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -1.8594 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -1.6113 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 0.5118 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 2.1030 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -1.7331 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -3.4976 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -2.5884 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -2.0224 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -0.4364 -0.1699 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 9 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 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 6 11 1 0 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 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 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-04222009413D 53 56 0 1 0 0 0 0 0999 V2000 -0.5052 0.0041 1.4359 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 -0.8064 0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -2.3093 -1.1699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 0.3200 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 -0.4150 -0.0940 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8103 0.8867 0.0768 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4119 0.8246 -0.5585 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3988 -0.3391 0.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9779 0.0059 0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8393 -1.5447 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -0.4217 -0.4394 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3846 -1.6858 0.1046 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7791 1.9689 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 1.4696 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.1624 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -0.7949 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 0.9677 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 2.1181 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 -1.4394 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -0.0655 2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 -0.8597 -1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -1.3245 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 1.1969 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 0.0813 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 1.0656 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 0.6532 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -1.3482 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -2.4934 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -2.3750 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 2.9441 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 2.0850 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8786 1.5346 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 2.1120 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 2.9673 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 2.4247 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 -0.0941 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -1.7877 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -0.8173 -2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 2.0213 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 3.0793 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -1.2872 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 -2.4670 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 0.5336 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -1.0998 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 0.2916 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -0.3410 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -1.9354 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 -0.6525 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.7244 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6612 -2.0052 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -1.5892 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 -3.1633 -1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 2.1958 0.2431 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 2 49 1 0 0 0 0 3 12 1 0 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 0 0 0 0 6 7 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 15 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 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 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 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-04222009413D 42 44 0 1 0 0 0 0 0999 V2000 -2.0256 -1.2930 -1.1701 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 1.9566 1.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -0.6601 1.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 1.3847 0.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 1.3613 -1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 -0.0589 -0.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 0.7985 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 0.5800 -0.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 0.5307 -1.1697 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7193 -1.4719 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 -0.2761 0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0592 1.3167 -0.4702 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0645 1.5037 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -1.4497 -1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 -2.8048 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1907 0.2645 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 0.6699 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 -0.1875 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -0.2097 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 -1.0432 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 0.4744 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 -1.1954 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 0.3220 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2063 -0.5129 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 0.9756 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -0.5196 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 2.2727 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -2.2434 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 -1.6153 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -0.4942 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 -3.6533 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 -2.8667 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -2.9451 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -0.0335 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8879 -0.3245 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 0.1528 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 -1.2322 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 -1.6127 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 1.1255 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 -1.8503 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0397 0.8532 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 -0.6326 1.6774 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 8 12 1 0 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 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 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 $$$$ XEO00100 Pyridostigmine bromide M END $$$$ XEO00101 Nafcillin -OEChem-04222009433D 51 54 0 1 0 0 0 0 0999 V2000 2.2171 1.3192 1.6253 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -0.7338 -2.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -0.2082 0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 1.8650 -0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 -0.0053 -2.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -2.3036 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 0.7044 -0.7686 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 0.8860 -0.3578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 1.7852 -0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2793 -0.1981 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9681 -0.0959 0.0618 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1490 1.3695 -1.0302 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0720 0.2466 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -0.2713 2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -1.4197 1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2676 0.6504 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 0.2278 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 -0.2233 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 0.6084 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -1.4957 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 0.1291 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 -1.9670 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 1.8985 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 -1.1610 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 0.9539 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 2.7044 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 2.2331 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 -3.5528 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -3.9458 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 2.7789 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -1.0767 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 2.1040 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -0.3814 3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 -1.1364 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 0.6235 2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 -2.3465 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -1.4784 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -1.4147 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 1.0257 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 0.2617 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 -2.9573 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 2.3063 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1636 -1.5492 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 0.6062 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 3.7003 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4629 2.8610 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 -4.3075 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -3.4879 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -4.9115 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -3.1957 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -4.0124 -0.6544 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 8 12 1 0 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 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 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 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 $$$$ XEO00102 Azacitidine -OEChem-04222009433D 29 30 0 1 0 0 0 0 0999 V2000 -1.3610 -0.5442 1.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 2.3520 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 1.5578 0.3599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -3.0676 0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 2.2986 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 0.1982 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 0.6838 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2632 -1.4889 -0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 -0.9798 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 0.9761 -0.7980 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7891 0.5875 -0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6084 -0.6947 0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6446 0.5801 0.4835 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5096 -1.9398 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 1.1291 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0581 -1.0888 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -0.5592 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 0.4013 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 0.4863 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 1.3881 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 -0.8285 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 -1.8970 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -2.0773 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 2.5400 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 1.5850 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -1.7989 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2847 -3.8492 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -1.9389 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 -0.3428 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00103 Betamethasone -OEChem-04222009433D 57 60 0 1 0 0 0 0 0999 V2000 1.4455 0.1156 1.3147 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 0.0989 1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 2.1711 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 1.6051 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 0.6715 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3146 -0.0751 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 0.2978 -0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8677 -0.9558 0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5079 -0.8884 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2948 0.3483 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0409 -0.1252 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8103 -2.1012 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 1.5042 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -1.6648 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4562 1.6595 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7615 0.4278 -0.6252 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2868 -2.1956 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 0.5449 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.1331 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.9294 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 0.7111 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -2.1380 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 0.7153 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 1.5529 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -1.0842 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 0.3904 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.4052 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 0.0712 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0439 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -0.7869 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -2.2279 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -3.0546 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 1.3955 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 2.4244 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -2.1676 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 2.4228 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -3.0349 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -2.4163 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -0.1010 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 1.5850 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 0.3629 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.0866 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 -3.0641 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 -1.5465 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 -3.1796 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -2.1252 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 0.1127 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 1.7658 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 0.4968 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 1.0559 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 2.5644 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 2.9390 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.0620 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 1.0454 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 -0.6347 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 2.2557 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 0.0414 -0.4969 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 2 50 1 0 0 0 0 3 15 1 0 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 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 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 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 0 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 0 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 $$$$ XEO00104 Perflubron -OEChem-04222009433D 26 25 0 0 0 0 0 0 0999 V2000 -3.2449 -2.5059 -0.4285 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 1.2825 -1.4455 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 2.4594 -0.1157 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 0.8203 1.9598 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 1.7186 1.0297 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9608 0.9364 -1.8448 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -0.8756 -1.1610 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.5627 0.7834 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 -0.7586 2.0104 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 1.4358 0.6146 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -0.3068 1.4579 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 -0.9085 -1.4957 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -2.1800 -0.0959 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -0.1118 -1.1649 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 -0.6101 0.9322 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.0724 0.7799 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.2801 -0.5622 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 -0.3651 -1.3709 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 1.1875 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 0.7652 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4054 0.3432 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -0.5982 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 0.1901 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 -0.9044 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 -0.6507 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 -0.0083 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 26 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$ XEO00105 Dihydroergotamine -OEChem-04222009443D 80 87 0 1 0 0 0 0 0999 V2000 -1.4666 2.4629 0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.2012 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 -1.0090 1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 1.6077 -2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 3.4968 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 1.0014 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 0.5805 2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 1.7916 -1.8733 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0350 1.9557 -1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -2.7014 0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 1.6464 2.0946 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2606 1.3082 1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9114 -0.2187 -0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1200 0.7811 -0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8811 1.8696 3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.0555 -0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2916 2.5433 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3396 1.6631 -1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6677 0.5639 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 0.4275 3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 1.5997 4.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 -0.1781 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 1.6921 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 2.5612 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 0.0219 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -1.3094 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -1.2828 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 2.4858 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 -1.6597 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -1.0895 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 3.9921 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 2.7239 -2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -2.6611 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -2.0609 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 -1.7534 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -2.0581 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -3.3991 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -3.0770 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -2.9377 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -1.8852 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 -3.6570 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 -2.6045 -3.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 -3.4904 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 2.5398 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -0.7277 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 1.2987 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 2.8786 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 1.1515 3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 0.5116 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 1.1985 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -0.1053 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 0.9968 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -0.5337 3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 0.4246 3.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 1.3764 5.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 2.4745 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 3.2989 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 3.1299 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 0.7090 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.3901 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 1.0947 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.8848 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -1.1336 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 4.6517 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 4.1108 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 4.3689 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.3055 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 2.2169 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 3.2189 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 3.4991 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -1.8737 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -1.6452 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1715 -3.3358 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -4.1873 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -3.6358 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 -3.1417 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -1.1961 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -4.3597 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -2.4750 -4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 -4.0533 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 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 9 17 1 0 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 0 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 0 0 0 0 14 25 1 0 0 0 0 14 46 1 0 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 0 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 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 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 $$$$ XEO00106 Echothiophate iodide M END $$$$ XEO00107 Dimenhydrinate M END $$$$ XEO00108 Methamphetamine -OEChem-04222009443D 26 26 0 1 0 0 0 0 0999 V2000 -3.2594 0.1452 -0.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 0.2856 -0.4459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9478 -0.2401 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 -0.1763 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 1.7557 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -1.2584 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 0.9629 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -1.2371 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -1.1997 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 1.0217 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -0.0596 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -0.2950 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -1.2882 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 0.3172 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 1.8970 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 2.3868 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 2.1299 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 0.4416 -0.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -2.1496 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 1.8091 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 -1.3618 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.5083 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 -1.9462 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -2.0413 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 1.9090 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -0.0138 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO00109 Megestrol acetate -OEChem-04222009453D 60 63 0 1 0 0 0 0 0999 V2000 -3.1584 -0.0658 1.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 0.4667 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 0.3167 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -1.0196 1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 0.5277 -0.6396 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8569 -0.7568 -0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6001 -0.5822 -0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2358 0.5489 -0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0849 0.0029 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0744 1.6511 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -1.8465 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.8596 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 0.6838 -0.3006 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1644 -1.4230 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 0.9824 -2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -1.8419 -0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 -0.6748 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 1.7717 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 0.8650 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 -1.8927 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 1.0812 -1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 1.8119 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.7506 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2595 2.2776 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 0.4511 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3953 -3.2311 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 -0.6022 1.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 -0.6108 3.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -0.9891 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -0.3053 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 0.2389 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 1.4212 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 2.6029 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -2.8351 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -1.9024 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 2.2931 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 2.6059 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -1.4682 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5895 -2.1726 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 1.1754 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 0.2423 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 1.9147 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -2.7624 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 1.5912 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 2.7670 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 1.1236 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 0.3682 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 2.0678 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 2.4947 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 2.1752 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1573 -1.6940 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 2.3379 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 2.9403 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2979 2.6187 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -3.4969 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -3.2189 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -4.0394 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.4122 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 -1.2233 3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -1.0408 3.6488 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 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 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 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 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 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 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 $$$$ XEO00110 Acetylcysteine -OEChem-04222009453D 19 18 0 1 0 0 0 0 0999 V2000 -1.4080 2.1982 -1.0440 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -1.5653 -0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -0.8563 0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 0.1470 1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -0.1767 -0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 0.0695 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7835 1.5538 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -0.8129 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -0.1164 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -0.4408 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -0.2376 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 2.1575 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 1.7234 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -0.3930 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -0.2028 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -1.5059 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 0.1477 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 1.4597 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -2.1315 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO00111 Erythromycin M END $$$$ XEO00112 Isosorbide -OEChem-04222009453D 20 21 0 1 0 0 0 0 0999 V2000 0.1199 -1.3674 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 1.6680 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 -1.0137 0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7022 -0.2010 0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 -0.4826 0.6864 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5277 0.7924 0.5149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6940 0.0008 0.5118 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7637 0.3324 -0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2368 -0.7970 -1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 1.0681 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -1.0008 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 1.2997 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0523 0.4577 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 1.1141 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.4227 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 -1.5850 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 0.6546 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 1.8339 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -1.7115 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -0.5304 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00113 Levonorgestrel -OEChem-04222009453D 51 54 0 1 0 0 0 0 0999 V2000 4.6433 -0.7052 -0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 -0.1240 0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -0.3568 -0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3715 0.9190 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0561 0.8519 -0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7917 -0.3604 0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5818 0.0623 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4872 -1.5446 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 2.0484 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -1.6738 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 -0.4903 -0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7146 1.5361 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 2.1422 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.6718 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 2.0549 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 0.8352 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -1.6234 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 -1.9423 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 -0.0093 1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -1.5890 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 0.9552 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 -0.2461 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7508 -0.0680 2.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 1.0346 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.7192 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -0.1602 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -1.3780 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 -2.5056 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 2.9792 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 2.2558 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 -2.0299 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.4585 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -0.7489 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 1.6157 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 2.1655 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 3.0012 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 2.3303 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.1430 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -0.7934 -2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 2.0100 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 2.9770 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 -1.5487 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 -2.5983 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 -1.7162 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2439 -2.6128 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 -2.5379 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6405 -1.5797 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -2.3628 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7245 -1.7732 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7501 1.9155 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -0.1201 4.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 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 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 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 26 1 0 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 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 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-04222009453D 46 49 0 1 0 0 0 0 0999 V2000 -3.6667 0.8997 0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 -0.1009 1.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -0.3535 1.5395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -0.6237 -0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5412 0.5399 -0.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7834 -0.5319 0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4643 0.8223 -0.1636 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0092 0.4615 -0.6008 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1503 1.9009 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 1.9498 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -1.9900 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -1.6690 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5423 -0.9473 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -2.0832 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8612 1.0821 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 0.7443 -2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 1.5156 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -1.4030 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 -0.1644 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -1.2030 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 1.2684 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -0.1145 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 -0.5311 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 0.4218 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -0.6286 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 2.1163 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 2.7125 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 1.8936 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 2.9271 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -2.7963 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -2.1734 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -2.5954 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -1.8722 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 -2.0621 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -3.0557 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 0.3685 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 2.0688 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 1.0461 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 0.5693 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 0.1110 -2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 1.7850 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 2.5590 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -2.2621 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 -1.3400 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -2.2167 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 2.0718 1.1766 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 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 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-04222009453D 53 55 0 1 0 0 0 0 0999 V2000 -0.5787 -1.9919 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.6957 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -0.9279 0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1208 0.3156 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8900 -2.1827 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -1.0355 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 0.3922 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 0.1842 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 1.5429 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 1.4881 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.7572 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -3.4921 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -2.3886 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.5706 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 -0.7035 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 2.7258 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 0.4844 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 1.6193 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 0.5330 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.1832 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 0.1800 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -0.1965 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 -0.2391 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.7687 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.2077 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -1.9361 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -1.1023 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 0.0339 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 0.2416 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.5337 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -3.3855 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -3.7904 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -4.3100 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 -3.3038 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -2.5009 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -1.5994 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -1.6018 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 2.6890 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9006 2.8083 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 3.6379 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 2.5365 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.5317 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.1492 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.8995 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 -0.8046 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 3.3882 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.1713 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.5326 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 0.5287 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 -1.1779 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.9806 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 -0.5086 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 0.7361 0.0304 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 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 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-04222009463D 47 50 0 1 0 0 0 0 0999 V2000 1.7543 -1.4304 -2.6861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -1.2622 2.7499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 0.8795 -1.5973 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 0.3238 2.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 -1.0327 -0.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 0.9148 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 2.8642 -0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 0.4906 -0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 1.0770 0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 1.1885 0.7731 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 -0.7215 -0.2674 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 1.9220 -0.1372 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9993 0.0752 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -0.0338 0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6794 1.8605 1.0216 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7225 0.9759 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 0.9650 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -1.3056 -2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 0.0306 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 1.7591 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.9778 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -0.3934 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 1.5068 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.4193 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 2.8661 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -1.9574 -1.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6931 -1.8816 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -2.9519 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -2.8761 1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -3.4113 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 2.9060 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 -0.9552 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5343 2.8181 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 1.9533 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 1.1128 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 0.5102 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -1.2391 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -1.9658 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 -1.7995 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 0.3341 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -1.0084 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 2.8653 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3521 3.3115 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 3.5063 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 -3.3817 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 -3.2453 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -4.1851 0.4693 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 10 15 1 0 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 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 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 $$$$ XEO00117 Copper sulfate M END $$$$ XEO00118 Danazol -OEChem-04222009473D 52 56 0 1 0 0 0 0 0999 V2000 5.2669 -0.9766 -0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 0.1560 0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 -1.1220 0.5146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 0.7469 0.2625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8681 -0.3556 -0.5661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7606 1.0790 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1147 -0.2115 -0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6065 0.0283 -0.6329 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0245 -1.6391 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 -0.3721 0.1111 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5693 -1.4075 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 1.8640 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.1918 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 1.1355 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1711 1.2908 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 0.0045 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 2.5130 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -1.2852 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 0.2953 -2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -1.0766 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.3608 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -1.0017 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 0.2319 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -1.8002 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 -1.6498 2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 0.3900 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 1.4376 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -0.4932 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -2.0005 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -2.4447 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 -1.2644 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -2.3305 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 2.4897 1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 2.5192 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 3.1036 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 1.8967 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 1.5354 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 1.3219 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.8893 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -0.8217 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 0.2041 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 2.9374 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 3.2960 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -1.8065 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -1.9841 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 1.1329 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 -0.5784 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7457 0.5339 -2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 2.2635 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1376 -0.7785 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 -2.8390 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -2.1582 3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 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 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 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 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-04222009483D 68 71 0 1 0 0 0 0 0999 V2000 1.6855 -3.3699 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 1.4528 2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3843 1.1684 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -0.8845 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.9320 0.4172 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0600 0.0790 -0.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2677 -1.0097 -0.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9218 0.4148 -0.3529 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3176 0.4374 -1.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2512 -0.1226 0.7744 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2522 -0.6434 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4237 1.4727 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.5082 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -2.0647 0.2252 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9115 -2.1869 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -1.6536 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -2.0322 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 1.8194 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.2422 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5855 0.4731 0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7255 -0.2665 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 0.1534 -2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 2.1812 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 1.1112 1.0193 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6706 0.1483 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 1.9814 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0331 0.7706 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 0.2361 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -0.5894 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.3088 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 0.6554 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 0.3124 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -0.7168 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 1.7760 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 2.2486 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 1.4213 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 2.5013 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -1.9239 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 -2.8268 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -2.7853 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -2.1273 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -1.9039 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -2.4063 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -2.7553 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3984 2.6200 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 1.8097 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.3026 -2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -1.1960 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 0.5288 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 0.0246 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -0.3006 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -1.0118 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 0.0687 -3.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -0.7746 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6199 0.9638 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 3.1435 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 2.3362 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 1.0912 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7967 -0.9369 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 0.5098 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -3.5013 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 2.4684 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 2.1936 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3996 2.4916 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 1.4658 2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 0.4982 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 1.8622 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7617 0.8299 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 1 0 0 0 0 2 24 1 0 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 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 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 0 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-04222009483D 43 46 0 1 0 0 0 0 0999 V2000 0.2983 -0.8199 2.4620 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 1.0226 0.4262 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2722 2.5205 0.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.3572 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8983 -2.1604 -2.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 0.0582 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5964 -0.7927 -0.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -1.5216 -0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0052 -0.6840 1.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0043 1.3817 0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1994 0.8867 0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1036 -0.0334 0.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3584 2.4097 -0.9723 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0340 1.5229 -0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4503 0.2454 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.9952 1.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1916 -1.8131 0.5747 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4483 -1.5490 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -1.2050 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 -1.0266 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -1.0619 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 -0.7543 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -1.0009 -1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -0.2652 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 0.9207 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 1.0651 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 2.3017 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6751 1.5395 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0015 2.1656 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 -3.0396 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -2.7416 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -2.0194 2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -0.2676 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -0.1742 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 -1.1822 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -1.2365 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 1.7599 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 0.6572 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1819 -2.0690 -3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 2.8434 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 1.4011 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0456 2.7463 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2343 2.8284 0.6429 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 9 17 1 0 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 0 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-04222009483D 74 80 0 1 0 0 0 0 0999 V2000 -1.6347 -0.5692 1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 2.9435 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 0.7117 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7766 0.8124 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 2.5005 2.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.1211 1.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 2.1550 -2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 -0.5542 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 -5.0574 -1.1457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -5.0440 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 2.1982 0.9481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 0.6454 -3.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 1.9842 -1.8113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 0.9151 0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0367 0.6999 1.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5963 -0.3560 0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1686 -0.2998 1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3247 -1.5645 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 -1.5553 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 2.1493 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 2.1235 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 -0.5468 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2541 0.3075 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -0.7865 1.4785 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5049 0.7154 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3957 -0.5974 0.9554 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4077 0.7836 -0.8729 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1353 -2.7367 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 -2.7212 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 2.0826 -1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -3.8517 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9061 -3.8445 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 0.1942 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 0.9782 1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 2.0381 -1.1937 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3146 1.5431 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 0.7590 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 -5.8077 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 1.4333 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2279 2.0663 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1763 3.5965 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 1.6773 -3.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 1.2001 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 0.3026 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 -0.2320 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -0.6103 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 1.9597 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 2.7069 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -1.3564 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -0.1172 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4126 1.5453 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6998 -1.4483 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -0.0461 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -2.7701 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -2.7386 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 2.1220 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 2.9602 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.3086 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 1.0477 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 2.8905 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -2.2349 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1914 -0.4024 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -6.6825 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 -6.1519 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0360 1.9830 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3277 1.2244 -2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3575 2.9858 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 2.3716 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0925 3.9810 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 3.7751 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0060 4.1258 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 1.7199 -3.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 1.4479 -4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 2.6459 -3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 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 6 24 1 0 0 0 0 6 61 1 0 0 0 0 7 30 1 0 0 0 0 7 35 1 0 0 0 0 8 26 1 0 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 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 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 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 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 0 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-04222009483D 83 85 0 1 0 0 0 0 0999 V2000 -0.2481 -1.5435 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.2262 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 0.4791 2.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 -3.6608 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 3.0045 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.6479 -2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 0.0746 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 -3.3663 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 2.2906 -1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 4.6550 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 -1.5561 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -3.7443 3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 -1.3551 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -0.6804 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 2.2729 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -3.6565 -2.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 5.4195 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 2.8934 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.0504 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2427 1.4238 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9786 -0.7591 -0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5548 0.1783 1.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3141 1.7359 -0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6412 0.4919 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.9586 -0.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0964 1.6431 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9272 -3.3750 -1.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4343 -3.1227 -1.3342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4606 1.4101 0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9594 -3.7821 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7099 2.3830 -0.9905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1001 -3.3866 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4360 3.8217 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0719 3.9387 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4357 -1.0908 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -4.1564 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 5.3284 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -0.8806 0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 0.5901 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 1.5124 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.8138 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 2.2954 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -1.5892 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -0.0930 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 2.5018 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.2667 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.7186 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -3.2821 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 1.0334 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -0.2830 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -4.4451 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -2.0454 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 1.5445 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 3.1249 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 2.5414 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -4.8736 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 2.1137 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -2.3168 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.2160 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 4.1580 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 3.7447 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -3.9635 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -5.2328 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 6.0939 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 5.5441 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -3.4350 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -3.1950 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -1.4860 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -2.8739 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -0.5141 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -2.4018 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 2.5131 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 4.3864 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8726 0.6593 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 0.9504 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 4.7238 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 6.3289 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -4.2477 4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -1.3396 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 1.4714 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 1.1938 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 3.4922 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 3.2180 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 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 6 27 1 0 0 0 0 6 69 1 0 0 0 0 7 29 1 0 0 0 0 7 70 1 0 0 0 0 8 30 1 0 0 0 0 8 71 1 0 0 0 0 9 31 1 0 0 0 0 9 72 1 0 0 0 0 10 33 1 0 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 13 38 1 0 0 0 0 13 79 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 14 50 1 0 0 0 0 15 23 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 28 1 0 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 0 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 0 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-04222009483D 46 48 0 1 0 0 0 0 0999 V2000 3.4190 3.7987 0.1519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 2.0378 -2.2091 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.9145 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -3.4098 1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 0.7756 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -1.1656 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 -0.1646 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6707 -1.2335 0.9717 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9857 -0.6758 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -2.2532 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 1.2108 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -2.3134 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 2.2276 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -2.8873 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -2.3061 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -1.0214 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -3.0472 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -0.4778 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -2.5036 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -1.2189 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 1.7698 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 1.8676 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 2.6394 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 2.8691 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 3.6408 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 3.7557 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.2495 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -0.9530 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -0.1339 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -0.0201 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -1.5215 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.9689 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -3.1776 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -2.4737 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.4280 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -3.7665 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -3.1889 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -0.4652 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 -4.0498 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -3.0806 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -0.8006 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 1.2045 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 2.5508 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 2.9614 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 4.3310 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 4.5355 0.3193 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-04222009493D 38 40 0 1 0 0 0 0 0999 V2000 4.3759 -2.8607 0.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -1.2636 1.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.5640 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 2.0851 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 0.5101 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.0327 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 0.5146 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 1.4084 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 2.3920 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 0.3141 1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5689 1.5738 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8682 1.7394 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.3919 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.2411 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -1.6662 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 1.6830 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 1.4114 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3725 0.0641 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -0.0155 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -1.0009 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 -0.3008 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -2.3150 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -1.6150 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.6221 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.4445 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 2.3811 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 1.0672 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -3.2486 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -2.3136 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 1.5863 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 2.2823 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 3.3332 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -0.7725 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 0.4568 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 0.8252 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -3.0993 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -1.8554 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -3.6456 -0.2425 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 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 9 17 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 25 1 0 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-04222009493D 68 70 0 1 0 0 0 0 0999 V2000 2.0116 -0.6918 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 0.4901 0.7406 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 -2.4480 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 -2.2230 1.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 0.7153 2.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 1.6344 0.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1863 1.4685 -0.5162 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8174 0.3016 1.1289 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2405 2.8400 -1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5322 2.3703 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 0.7189 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 0.4859 1.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 1.0766 1.1408 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8158 2.1060 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 0.4805 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 3.6279 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 3.3923 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 3.7111 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -0.2860 -0.3662 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0896 -0.0072 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -0.5594 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 -1.9297 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 -1.1849 -0.7542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5721 -2.9027 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 -0.2746 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 0.3108 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -3.0654 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -4.2618 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -2.3355 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -3.5601 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 2.2783 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 0.8606 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0268 -0.0445 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 2.6500 -2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 1.2574 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -0.2625 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 1.2126 2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 -0.3908 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 1.5751 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 2.6596 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.4313 -1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -0.0763 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 4.4236 -2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 3.9943 -1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 3.2542 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 4.6823 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 3.9068 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -1.2320 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.9338 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -0.2031 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 0.3456 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -1.2280 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.3750 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 -1.3616 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 0.5743 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 -0.8300 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -2.1033 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -3.7583 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -4.1654 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -4.9888 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -4.6825 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -2.2950 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -1.3401 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -2.9829 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -3.0099 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -4.5678 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -2.8941 0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -3.5987 -1.1974 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 19 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 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 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 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 0 0 0 0 13 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 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 $$$$ XEO00126 Raloxifene hydrochloride M END $$$$ XEO00127 Mifepristone -OEChem-04222009493D 67 71 0 1 0 0 0 0 0999 V2000 1.9822 4.3175 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -6.1968 -1.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 1.1974 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.9533 0.3386 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0771 0.8019 1.0228 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1749 -0.3688 1.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4663 2.9988 0.1772 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7024 1.3975 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 1.5077 2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.8890 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 0.1112 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4495 -0.9301 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 -1.4268 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 2.5644 1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -2.2704 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -2.7269 2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 0.4024 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -3.2415 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 2.6931 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 -2.9321 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 -4.5246 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4444 -4.0342 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 0.7079 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 0.3587 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -5.0239 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 2.4449 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 0.9725 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 0.6230 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 0.9299 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 2.1427 -2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 2.1002 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4393 0.5622 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.3932 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -0.0232 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5091 1.1167 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 2.1805 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 0.9506 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 1.6309 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 -0.3374 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 3.6785 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 2.9883 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -1.0575 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -1.6150 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 3.1636 0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 1.8369 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 3.2410 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -2.5635 2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 -3.4497 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 4.9343 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -3.3644 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -2.2391 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -5.2304 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 -3.6224 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -4.5662 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 0.7429 -2.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 0.0821 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 1.1966 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 0.5835 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 1.8680 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6769 1.3091 -3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 3.0093 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 2.9847 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 2.4639 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 1.5937 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -0.4953 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 0.5959 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2366 1.0718 2.0926 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 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 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 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 0 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 $$$$ XEO00128 Salmeterol xinafoate M END $$$$ XEO00129 Finasteride -OEChem-04222009493D 63 66 0 1 0 0 0 0 0999 V2000 -4.4299 1.1024 0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 -1.2194 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3663 0.2925 -0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -0.6786 -0.5924 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 1.4272 -0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3188 0.4372 0.1289 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1287 1.2039 0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5886 -0.2497 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0488 -0.5338 0.2751 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5776 0.9648 -0.5947 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8892 -0.9799 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -1.3035 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 2.7851 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 2.2629 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4307 2.5004 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 0.5671 -0.3350 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5537 1.9794 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 0.5120 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -0.5676 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -1.8618 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8723 0.4946 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 -2.0551 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 -0.9685 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5312 -1.3516 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -2.6120 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 -1.7370 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7241 -0.4109 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 1.2687 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 1.3085 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -0.3046 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 0.6722 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.0856 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.7247 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -1.4030 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -2.2896 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 3.5367 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 3.1660 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 3.2560 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 2.3042 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 2.9837 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 2.9321 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 0.5165 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 2.7133 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 2.1201 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -0.2399 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 0.3212 2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 1.4883 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -1.4218 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -0.6640 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 0.3349 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -2.7088 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0048 1.0700 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2826 -3.0234 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -1.1014 -1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -3.2990 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6309 -3.1511 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 -2.3624 -2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 -0.8713 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5195 -2.3290 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -2.3413 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7644 -0.0447 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6680 -0.9301 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6975 0.4643 0.2610 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 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 16 1 0 0 0 0 9 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 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 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 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-04222009493D 46 49 0 1 0 0 0 0 0999 V2000 5.0126 -1.1769 0.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -0.5234 1.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 0.5812 0.4328 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6659 0.7138 -0.2354 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8566 -0.5751 -0.1741 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1316 -0.6154 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1322 -1.8776 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 -1.8646 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -0.5445 -0.6098 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0010 1.7622 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 1.9230 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 -0.3247 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 1.1352 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -0.4642 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 0.7250 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 1.9653 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -0.4979 -2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 -1.7901 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 0.7249 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 -1.7959 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 3.0511 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1873 -0.5314 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.3564 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 0.8642 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -0.7057 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -2.0345 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -2.7363 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 -1.9367 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2023 -2.7775 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 2.5760 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 2.1753 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 2.8461 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 1.8798 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 1.1998 2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 1.5865 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 -1.3146 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -0.4581 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 0.4372 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 -1.4188 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -0.3804 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 0.3345 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -2.7538 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.6356 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -2.7222 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 3.9554 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0228 3.0649 -1.2678 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 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 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 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 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 $$$$ XEO00131 Zileuton -OEChem-04222009493D 28 29 0 1 0 0 0 0 0999 V2000 0.4383 1.2572 -0.8216 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 -0.9953 1.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 1.3749 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -0.2243 0.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2188 0.7925 1.4642 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6634 -0.5218 -0.8649 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2329 -0.2890 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -0.5993 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.1824 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 0.7496 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -1.9630 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.1683 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 1.5338 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3684 -0.3931 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 0.9434 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 0.6850 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 0.1323 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -2.2167 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -2.2165 -2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0097 -2.0654 -1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -2.7072 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -2.2143 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 2.5810 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -0.8413 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.5382 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 -0.3754 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 1.4422 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 0.2232 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00132 Cidofovir -OEChem-04222009493D 32 32 0 1 0 0 0 0 0999 V2000 2.9703 -1.5983 -0.2593 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 0.3086 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 3.9351 -0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -1.4919 1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 -1.7917 -0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -2.6384 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 -0.6258 1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.8428 0.2651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 -1.2517 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -1.8878 -0.6399 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 1.6147 -0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4793 1.8321 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 2.6326 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 0.0676 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 1.1221 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -0.3593 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 0.2766 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -0.9873 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.6802 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.7565 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 2.8370 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 2.5165 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 2.5993 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 0.1664 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 0.6823 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 2.0644 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 0.4755 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 4.5644 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -2.3062 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 -2.6605 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 -1.7117 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -2.7634 -0.1359 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 2 11 1 0 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-04222009493D 47 48 0 1 0 0 0 0 0999 V2000 -0.1418 -2.6904 -0.1559 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 -0.7029 1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 1.9686 -1.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 1.1330 0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 2.3628 0.6155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -0.3931 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 1.4642 0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 0.1422 0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 0.9006 0.3368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -0.6601 0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 0.6225 -0.9228 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8274 0.1402 -0.6689 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7643 0.4217 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5989 -1.0345 0.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3366 -2.3466 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 -1.1615 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1994 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 -1.4530 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -0.3274 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 0.3737 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 -0.4463 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7669 -0.5089 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 0.4314 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 0.2555 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 0.3088 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 0.0016 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3814 -0.1055 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 1.2923 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -1.1655 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2376 -2.6839 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 -3.1238 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5347 -2.2579 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 2.2295 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 1.2862 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 -1.9502 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 0.8851 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5039 1.1500 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 -0.9876 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2636 -1.2157 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -1.6334 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6834 -1.0343 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -1.2722 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 0.9376 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 1.1817 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0403 1.0595 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1791 0.8242 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9146 -0.3422 -0.4471 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 3 11 1 0 0 0 0 3 33 1 0 0 0 0 4 12 1 0 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 8 13 1 0 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 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 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-04222009493D 32 34 0 1 0 0 0 0 0999 V2000 1.9998 -0.5205 -0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 2.2652 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 2.1355 -0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.6031 -0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 -0.2591 -0.1379 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -1.8913 0.3913 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 1.5466 -0.5513 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 0.8118 -0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 -1.4234 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.9876 0.8516 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0575 0.4149 -0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1742 1.0172 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3045 -0.2641 -0.3829 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7054 -1.4672 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 0.2870 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 -1.5695 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 -0.7403 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -0.4420 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 1.7148 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 0.3255 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 1.1833 -1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.0958 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -0.1521 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -1.6864 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 -1.3126 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 2.8579 0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.0980 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4627 -2.2408 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -2.7275 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 2.7078 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 -2.3596 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6254 -1.1820 0.4170 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 10 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 14 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 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 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 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 $$$$ XEO00135 Ferric citrate M END $$$$ XEO00136 Gallium nitrate M END $$$$ XEO00137 Venlafaxine hydrochloride M END $$$$ XEO00138 Fenofibric acid -OEChem-04222009503D 37 38 0 0 0 0 0 0 0999 V2000 -6.5659 -2.3601 -0.1210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -0.0031 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2486 -1.3048 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.6284 -1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 2.6785 0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -0.4536 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 -1.6911 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 0.6872 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 0.3648 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -0.7925 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 1.1144 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9626 -0.5825 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 1.6842 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -0.2068 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 2.0600 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 1.5057 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1698 0.5374 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5279 -0.1515 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 0.3736 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -1.0557 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8703 -0.5305 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2586 -1.2452 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -2.4365 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -1.4652 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -2.1749 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 0.8781 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 0.4539 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 1.6184 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 -1.6089 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 2.4366 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -0.9734 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1577 3.0968 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0081 -0.0067 2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 0.9282 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 -1.5153 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 -1.6057 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 -0.6678 -2.1097 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-04222009503D 70 72 0 1 0 0 0 0 0999 V2000 3.5556 -0.3648 1.3922 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 1.7073 2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 1.6248 -0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 1.4305 -2.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 -1.4993 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 0.0765 2.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 0.8047 1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 0.9726 1.0822 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.8097 0.4646 0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 -1.6799 -4.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 0.4516 1.6914 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0920 -0.3003 1.2373 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1603 0.6864 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 2.1911 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -1.7075 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 3.4674 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 2.1854 -0.6549 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0180 -2.6088 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 4.7132 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4809 3.6442 2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 3.3503 -1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 -0.7539 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 1.1980 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 0.9490 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 2.6545 -2.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 -3.4155 1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -2.6353 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -0.1460 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4934 -1.6692 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4329 -4.2488 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -3.4686 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8249 -0.4535 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 -1.9767 -2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -1.3688 -2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2547 -4.2753 0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.1216 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -0.3897 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 1.4978 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.1876 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 2.1146 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 2.2622 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -1.6543 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 -2.1955 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 3.4070 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 0.6477 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 2.4878 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 3.9529 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0045 3.9993 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 4.6163 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 5.6071 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 4.8711 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 2.7844 3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 4.5295 2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 3.7747 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 2.2111 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5106 0.1512 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7869 1.3837 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 2.3982 -3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 3.2584 -3.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -3.4018 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -2.0128 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 0.5708 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 -2.1553 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 -4.8763 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 -3.4889 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 0.0272 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -2.6915 -2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -4.9237 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -2.3431 -4.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -1.2392 -4.3858 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 2 11 1 0 0 0 0 2 55 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 7 24 2 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 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 $$$$ XEO00140 Zoledronic acid -OEChem-04222009513D 26 26 0 0 0 0 0 0 0999 V2000 -0.3683 1.6247 0.1243 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -0.7651 -0.0927 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5571 -0.4625 1.5393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 2.3207 0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 2.0384 -1.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -2.3344 0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -0.7877 -1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 1.9763 0.7238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 0.0091 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -0.7294 -0.3134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 0.1939 -0.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -0.1584 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -0.9986 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.3510 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4443 0.1873 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 -0.7632 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -2.0702 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 -0.8272 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -1.4181 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -2.1272 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.8142 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 3.2921 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 2.9585 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 -2.8777 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -1.0505 -2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 -0.9802 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00141 Brinzolamide -OEChem-04222009513D 44 45 0 1 0 0 0 0 0999 V2000 0.3779 1.9156 0.2123 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 1.2981 -0.5663 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8382 -0.3542 -0.7189 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 2.9006 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 2.2729 -1.1591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9963 0.2262 -1.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 0.5548 -1.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -1.7855 -0.8849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 0.8905 0.8366 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8178 -1.9944 0.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 0.2080 0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -1.0986 1.3614 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1831 -0.0653 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -0.4696 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 0.8035 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 1.5523 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -1.0543 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 1.5418 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -0.2049 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -2.6285 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 0.1345 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 -3.5866 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -1.0570 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -1.6889 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0304 -0.5238 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.5330 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 1.0510 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 2.5823 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 -2.7130 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -2.0485 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 2.1226 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 2.0520 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -3.1792 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 -1.9108 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2115 -0.3749 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.4469 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -4.3930 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 -3.0689 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 -4.0421 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 1.2160 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8970 -0.3620 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -0.9275 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -1.5517 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -1.6755 -1.4710 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 10 12 1 0 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-04222009513D 39 41 0 1 0 0 0 0 0999 V2000 -0.9996 1.2212 -1.9654 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 1.3731 -2.1001 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1539 2.1719 0.0905 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -0.4647 1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -2.2307 -0.4379 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 0.1732 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2755 -3.2364 0.3458 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -3.5614 -0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -0.2105 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 0.0832 0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1314 1.2132 0.1432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2421 -1.0819 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 0.6549 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0004 2.4174 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 0.7041 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 1.1878 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 0.6066 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 0.8303 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 1.7060 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 1.1249 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -2.4114 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 1.6745 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 0.3450 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.2638 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -4.0265 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 1.6211 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -1.5041 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -0.7585 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 2.1166 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 2.9149 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 3.1654 0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -1.2769 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 0.1958 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 2.1335 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 1.1023 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -1.7188 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2955 0.3907 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 -0.7054 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -4.9707 0.7555 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 4 10 1 0 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 0 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-04222009523D 45 48 0 0 0 0 0 0 0999 V2000 8.6389 -0.4437 0.0493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -2.5274 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 2.0871 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 2.7634 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -0.5182 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 0.3910 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 0.1625 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -0.0620 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -0.0663 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -0.2912 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -0.2493 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 0.1804 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -1.1692 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 1.1909 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 1.1911 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 -1.0227 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -0.8120 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 1.5775 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 0.5235 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 0.9978 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 -1.2160 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -1.7943 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 -0.2057 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 0.8764 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4069 -1.4489 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7872 -0.1147 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -1.5883 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 1.4704 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -0.2384 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 1.2429 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 0.9954 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.6199 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 0.4734 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -1.1313 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.3764 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.0813 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.1323 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -1.8480 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 1.7938 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 -2.1612 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 -2.8496 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -2.7096 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 1.9140 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -2.2251 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 0.1524 0.0337 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-04222009523D 54 56 0 0 0 0 0 0 0999 V2000 6.1672 -1.9222 -1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 0.2152 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.8872 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 0.6104 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 -1.6924 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 -0.8175 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -0.5638 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 0.5901 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -2.5110 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -2.8848 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 1.2814 -2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2123 1.4127 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 -0.4971 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 1.7723 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 0.6770 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8356 1.8159 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 0.6739 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 3.1034 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 0.3400 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 0.9909 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 1.3584 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.9684 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 1.0477 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 -1.2792 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 -0.2711 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 -0.5949 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 -1.2456 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0826 -2.6653 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 -1.2887 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8147 -0.7781 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -1.7974 2.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7862 -3.3965 1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 -2.8363 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -3.8245 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 -2.4820 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -3.1333 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 1.1916 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 2.3513 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 0.8154 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2179 1.3960 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 1.0167 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 2.4642 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -1.3845 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 2.6803 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 3.2870 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 3.1214 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 3.9547 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 1.2461 3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 1.0021 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 2.3922 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 -1.7592 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 1.8483 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -2.3187 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0113 -2.1299 -1.4876 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-04222009523D 62 66 0 1 0 0 0 0 0999 V2000 -3.7151 2.6509 -1.4982 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 0.4674 1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 2.2879 -0.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -2.8021 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -0.6609 -1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2867 -2.5933 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 0.4790 2.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 -0.6465 -0.4848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5960 0.6266 -0.5855 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8501 0.3465 -1.0167 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8276 -0.0023 -0.1191 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5168 -0.5924 0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9007 1.2585 -0.9847 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4538 1.5838 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 -1.5475 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.8634 0.3318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0478 -0.8450 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6329 1.6610 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 -1.4078 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 1.4288 -1.4581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4215 1.7862 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -0.9255 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 0.5275 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -1.6612 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 -1.6351 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -2.1876 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.7338 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 2.7158 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7463 0.9439 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 -1.2229 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3172 0.0959 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5243 1.0780 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 -0.1455 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -0.0270 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 1.1775 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 1.3776 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 2.6306 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.0619 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -2.4963 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0375 -2.3631 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 2.2715 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 2.2651 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -2.3777 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 -1.6073 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 -0.8540 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.9897 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -1.3047 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 -2.7256 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3655 -1.6073 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -2.6285 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -3.5922 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -2.9956 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 -2.0094 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 1.1076 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 2.7305 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 1.3101 2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 2.3537 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 3.7354 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 2.7739 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 1.9235 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 -1.8463 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 -2.8409 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 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 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 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 0 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 $$$$ XEO00146 Clarithromycin M END $$$$ XEO00147 Fulvestrant -OEChem-04222009533D 88 91 0 1 0 0 0 0 0999 V2000 -7.4439 -0.0369 -1.3479 S 0 0 2 0 0 0 0 0 0 0 0 0 -12.7341 -0.9439 -0.5938 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.6977 1.2330 -0.7058 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.4187 1.3808 1.9591 F 0 0 0 0 0 0 0 0 0 0 0 0 -13.4586 -0.7986 2.0666 F 0 0 0 0 0 0 0 0 0 0 0 0 -14.8029 0.2517 0.7069 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6827 4.9673 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2275 -5.8909 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5641 -1.4108 -1.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 2.0281 -0.0591 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0076 2.6105 0.4434 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7771 0.5386 -0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1554 -0.2362 0.9040 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3865 1.8833 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 4.0818 0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2402 3.0117 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 -0.0562 -1.0575 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4414 0.3552 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 4.3767 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1838 2.5103 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 -1.7432 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 -1.4982 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 0.0026 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5383 -2.3242 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.0068 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8196 -2.5994 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5688 -3.7188 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 0.0819 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 -3.9835 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2124 -4.5434 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 -0.0119 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 0.0158 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.1037 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 -0.0881 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.1242 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9624 -0.0290 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6259 0.0866 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0685 0.1102 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0910 0.1856 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5211 0.1815 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5567 0.2546 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 2.1319 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5889 0.4062 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 -0.0829 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3517 2.2417 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 2.1052 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9746 4.1992 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1565 3.0044 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 2.7831 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 0.5149 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6101 -0.0853 2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3152 0.0847 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2821 4.9149 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 5.0101 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 1.4784 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0911 2.9565 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9776 3.0331 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -2.0102 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 -1.4638 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 0.9198 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 -0.8306 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 5.8720 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -0.9208 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 0.8396 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2990 -2.2069 2.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0786 -4.1572 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 1.0245 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -0.7272 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3270 -4.6170 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 0.8121 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -0.9388 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -0.8047 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 0.9487 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 -6.1030 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -1.0317 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 0.7231 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 -0.9437 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 0.8168 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -1.0488 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 0.7036 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 -0.8709 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9693 0.9011 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4091 1.0048 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4708 -0.7659 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2635 -0.7888 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2098 0.9662 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9424 -0.6712 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9117 1.0998 1.2403 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 7 15 1 0 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 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 13 21 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 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 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 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-04222009533D 68 71 0 0 0 0 0 0 0999 V2000 0.7647 2.2115 2.8010 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 2.6326 4.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 2.6295 2.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -0.8198 1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -1.9610 -1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 -1.6352 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -4.2488 -2.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 0.4950 2.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -0.0459 1.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 -1.2732 -0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 0.0752 0.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 -1.1526 -1.6819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 4.0618 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 3.5939 -0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 5.4287 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 3.0313 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 4.2325 -3.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 3.3974 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 3.3646 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 2.7427 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 2.9719 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 2.9391 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -0.1266 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -0.7553 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 -1.3162 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 -0.6321 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 -2.0755 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 -0.5660 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -2.5159 -2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -2.4728 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -2.9426 2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 -3.7375 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -3.2032 -3.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 -4.2073 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -4.6047 1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 0.1180 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5761 -1.0720 -2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -0.4432 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -2.1183 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3957 6.1782 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8516 5.3755 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 5.8021 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3263 2.9286 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 2.0391 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 3.3233 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 3.2896 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 4.9847 -3.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 4.5667 -4.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 3.5663 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 3.5003 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 2.8177 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 2.7658 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 0.0806 3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -3.2571 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.7261 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 -2.6461 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 -4.1137 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 -3.6300 -4.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -2.4992 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -4.8818 3.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -5.5897 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 0.6336 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -1.5427 -2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5780 -0.3937 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -2.9898 -1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -2.3080 -0.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -1.3239 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -4.6579 -2.9632 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-04222009533D 48 53 0 1 0 0 0 0 0999 V2000 -0.7505 3.2326 2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 1.4582 -2.6928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -1.9061 1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -3.9194 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 1.3952 -0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -0.9817 -1.2692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 3.3792 0.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 2.2619 0.1205 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0017 0.0674 -1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1537 1.5441 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 -0.1217 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9386 0.5430 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 2.9669 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 0.0650 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 1.9613 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -1.0199 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 3.3523 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 -0.8911 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3172 0.3467 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -0.8550 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -2.1908 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -1.5770 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 3.8354 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -1.8841 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 -0.3333 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -3.2178 -1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 -1.2793 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -3.0337 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -3.1983 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 3.0263 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 0.0661 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 1.0275 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 2.2843 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -1.5953 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2114 4.0743 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 3.5988 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 0.0249 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.0819 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5043 -2.3117 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -2.3145 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 4.8750 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 3.7682 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 3.2115 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3463 -0.1193 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -4.1251 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -1.7953 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 -3.0585 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -3.7981 2.6888 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 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 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-04222009543D 36 38 0 0 0 0 0 0 0999 V2000 4.5224 0.6036 -0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -2.8270 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 0.2207 1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 0.2245 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 -1.5593 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 2.2937 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 -1.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2461 -0.9086 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -0.7155 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -2.7112 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.0226 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -0.6758 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -0.6760 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 0.7069 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -0.2101 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -0.2105 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 -3.9723 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 1.3919 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 1.3920 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 2.7699 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 2.7698 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 3.4588 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 -0.8503 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -0.8506 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 -0.0293 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 -0.0302 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -4.0386 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -4.0388 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -4.8405 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 0.8696 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 0.8695 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 3.3065 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 3.3064 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 4.5316 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 2.8084 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 2.8089 -0.8603 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 $$$$ XEO00151 Imatinib mesylate M END $$$$ XEO00152 Gefitinib -OEChem-04222009543D 55 58 0 0 0 0 0 0 0999 V2000 -5.7668 0.3787 2.1969 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.4026 -0.5639 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 3.9138 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 0.9841 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1811 -0.9472 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 3.1706 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -1.2093 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -3.9953 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -3.3559 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 3.4141 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 3.1433 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 4.1940 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2337 3.3454 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.8996 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 3.9266 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 1.9878 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -0.2513 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 -1.7975 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -0.5330 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -1.2100 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -2.7828 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -2.4651 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -2.1519 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 -1.0034 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -4.2162 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9801 -1.2502 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -0.4761 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 -1.3245 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7214 -0.2715 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 -1.1204 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2195 -0.5937 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 4.3954 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 2.6671 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 2.3423 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 4.0955 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 5.1941 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 4.1848 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 4.1553 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 3.4868 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 1.9152 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 2.9357 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 4.7218 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 2.9760 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 1.7953 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 1.9703 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.2392 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 -3.2099 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -0.7299 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 -5.1946 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 -0.2245 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -1.7226 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0155 -0.9804 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 -0.6707 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 -2.3207 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7560 -1.3680 -2.2246 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 $$$$ XEO00153 Docetaxel M END $$$$ XEO00154 Levofloxacin -OEChem-04222009543D 46 49 0 1 0 0 0 0 0999 V2000 -1.6954 -2.8989 -0.2014 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 1.7595 0.2511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -2.4088 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 -1.2542 -0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 0.6276 0.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 -0.3486 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 1.3746 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 -0.1342 -0.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 -0.9730 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 -0.1080 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 2.7168 0.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3384 -0.5623 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 0.2982 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 0.5071 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 -0.2358 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7244 0.6021 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 2.6867 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 -1.0234 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 -1.8632 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2037 1.1260 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -2.0994 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 3.2138 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 -1.2731 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8641 0.5237 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 -0.0847 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 -0.1688 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -2.0249 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -0.9472 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 0.5161 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 -1.0645 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 3.4113 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5117 -0.7883 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 0.7619 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5444 1.6263 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2296 0.6763 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 2.4267 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 3.6756 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 2.0351 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -3.1218 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 4.2158 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 3.2678 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 2.5534 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7696 1.5447 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5060 -0.0455 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3880 0.5669 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -1.3448 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 46 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END $$$$ XEO00155 Ezetimibe -OEChem-04222009543D 51 54 0 1 0 0 0 0 0999 V2000 -7.0846 -1.4757 1.9034 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9957 0.9111 0.9707 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 -2.3232 -2.4107 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -2.6239 0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 5.6215 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -0.8071 -0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -0.7954 -1.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0254 -0.0622 -0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8234 -1.7590 -0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -1.4853 -1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 1.4692 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -0.9851 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 -0.9732 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -1.8877 -0.2472 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8211 2.2244 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 2.1334 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -1.9903 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -0.1295 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5452 -1.1354 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 3.6149 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 3.5240 -1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 4.2647 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 -2.1594 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 -0.2985 1.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 -0.8907 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 -0.7053 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9036 -1.3133 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -0.1961 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9332 -0.0107 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 0.2438 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 -0.1621 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 -0.4249 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -2.4575 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -2.3600 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 -0.4020 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -0.2572 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -2.6257 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 1.7316 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 1.5755 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -2.6756 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 0.6641 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 4.1804 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 4.0245 -2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -3.2572 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2110 -2.9499 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 0.3581 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2919 -1.2279 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0413 -0.8754 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3677 0.0029 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 0.3354 2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 5.9701 0.5697 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 4 14 1 0 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 0 0 0 0 7 10 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 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-04222009553D 31 32 0 1 0 0 0 0 0999 V2000 -4.6881 -0.1815 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 0.7631 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 1.2333 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.3998 0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6726 -0.5832 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 0.3324 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -0.9290 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 0.4888 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -1.8237 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -1.9969 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -0.0026 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 1.4004 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -1.0854 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -0.0133 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 0.6153 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 1.2271 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 0.9551 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -1.3498 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.4581 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -2.6692 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -2.9753 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.0263 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 1.0106 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -0.6925 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 2.3786 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -2.0491 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 2.1010 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 1.4135 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 0.6414 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 1.7622 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 1.2902 1.0226 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 0 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 $$$$ XEO00157 Erlotinib hydrochloride M END $$$$ XEO00158 Cholic acid -OEChem-04222009563D 69 72 0 1 0 0 0 0 0999 V2000 -0.3172 -1.7887 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 2.1741 -1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -1.1584 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 -1.1438 0.8067 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4428 0.9117 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 -0.0179 0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0922 1.0482 -0.2834 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2311 1.0707 0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9101 -0.3361 0.3863 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2789 -0.3863 1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2842 0.2970 -0.6975 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4494 -1.4136 0.0749 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9318 -1.4897 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 0.7504 0.6441 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9284 2.3261 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 2.2013 0.0274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3379 1.8420 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 2.1370 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -1.7515 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.1791 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -0.3370 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7888 0.4569 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -0.2018 2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -2.0152 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.9026 -0.8366 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7112 0.1046 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -1.8617 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0735 -0.5432 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6395 -0.1517 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 0.7994 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.2744 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.5010 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -0.0217 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 -2.1924 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -2.4465 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -1.5099 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.8043 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 3.0382 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 2.8329 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 3.1712 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 2.2443 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 2.2057 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 2.4407 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 2.8735 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -2.5832 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8718 -1.7764 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -0.6148 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 0.1598 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 1.1298 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 0.0058 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0239 0.4873 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 1.2363 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -0.1557 3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5208 0.7148 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -1.0402 3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -2.9746 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7099 -2.1258 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3762 -0.8946 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -2.6821 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 1.1937 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4007 -0.1475 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.2718 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -2.2626 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -2.1806 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4392 -2.3708 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3321 -2.0212 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -0.1828 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 -1.6299 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7737 -0.8982 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 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 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END $$$$ XEO00159 Bortezomib M END $$$$ XEO00160 Ritonavir M END $$$$ XEO00161 Griseofulvin -OEChem-04222009573D 41 43 0 1 0 0 0 0 0999 V2000 2.4502 -2.9483 -0.5177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -1.3861 -0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -1.4171 1.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 1.9529 0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3769 0.1201 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 2.7567 0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 -0.9787 0.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -0.4149 -0.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9518 -0.3264 -1.6485 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2528 0.4762 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 0.8817 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -0.8312 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.2220 -2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 0.6211 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.7114 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 -0.0349 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 -0.6786 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 1.4502 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -1.2854 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 0.8838 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -0.4741 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -0.6661 3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 3.6984 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3308 -0.9098 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 -1.3541 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 0.3867 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 1.5395 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 1.2595 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1504 -0.3783 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.1976 -3.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -1.0120 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.4968 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.9931 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -0.8557 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 0.4085 2.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 3.4621 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 3.7052 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 4.6918 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 0.1337 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -1.4087 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 -1.4160 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 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 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 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-04222009573D 65 69 0 1 0 0 0 0 0999 V2000 1.8866 1.4195 -0.7931 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6703 -2.7258 -2.2653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.1521 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -2.5735 -1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 -2.5999 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -0.1311 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 2.4489 -0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 2.6062 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 -1.4144 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0465 -0.4167 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5770 -0.5605 1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2227 -0.3362 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1101 -1.0201 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7659 -0.5737 2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 -1.1501 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -0.8451 1.8825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4994 -1.2123 -1.3578 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8099 -0.5008 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1911 0.3591 2.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -2.9030 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.2464 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 0.4247 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 -2.0222 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 0.2391 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -1.9336 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -0.1878 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2659 1.3691 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -2.2585 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 0.7513 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 0.6020 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 1.5905 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 2.0557 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 2.9562 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 4.2054 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 3.9389 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 0.6053 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.5826 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -1.4206 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 0.3205 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -0.1648 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 -1.8819 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -1.7789 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.8742 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 0.0949 3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 1.4030 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -3.1774 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 -3.5752 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -3.1545 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 -0.7329 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 0.9883 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 1.2415 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -0.0144 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 0.3127 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.3758 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 -2.6224 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 -1.9367 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -0.7873 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -3.0538 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.0125 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -3.0757 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7808 -1.3669 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.9163 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 2.7731 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 5.1782 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 4.5541 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 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 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 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 0 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 0 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-04222009583D 43 44 0 0 0 0 0 0 0999 V2000 3.4717 -2.4998 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 2.9361 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 -1.0962 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -3.2666 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 -2.6460 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -0.8967 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -0.3500 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 0.9221 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -1.0188 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 0.9803 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 1.6219 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.4139 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 1.6365 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -1.2614 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -2.3902 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 1.5274 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 1.7069 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 1.0319 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 0.9298 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 -0.5201 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 0.5011 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 3.9012 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 -1.3353 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 1.2614 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 2.7005 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -1.4393 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -0.9439 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 1.9047 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 2.2317 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 1.0264 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 2.4343 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 1.4905 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 1.4060 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 -0.9887 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 -0.5500 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 0.6009 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -0.5596 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 1.0498 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -2.0115 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 3.5721 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 4.8268 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 4.1054 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -3.1807 -1.2733 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 $$$$ XEO00164 Azithromycin M END $$$$ XEO00165 Obeticholic acid -OEChem-04222009583D 74 77 0 1 0 0 0 0 0999 V2000 -1.5149 -1.8338 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 1.4723 -3.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -0.1720 -2.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5637 -0.9120 -0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.6093 0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4522 0.7621 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5934 -0.6891 0.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4388 0.4332 1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9907 0.9491 0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8221 -0.3059 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8373 0.0161 0.4877 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7005 -1.7807 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5781 1.9524 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 1.7710 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.6525 0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3703 -1.9587 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.5211 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 2.2357 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.1876 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 0.4512 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 1.1500 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 0.6902 1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9247 2.1375 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 0.9982 -1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9925 -2.8709 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 0.1355 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.2109 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -2.8272 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 0.2900 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -0.3347 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -0.6695 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 0.7599 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -0.5790 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -0.2528 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 0.2324 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 -2.7195 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 2.1092 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 2.8793 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 1.8293 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 2.6327 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -1.6714 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -2.7626 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.3328 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -1.8362 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -2.0014 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 2.4276 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 3.1188 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -0.0814 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -1.0836 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -0.4550 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 1.3011 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 0.5361 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 0.3270 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 2.0751 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 1.2219 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.4657 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 1.9663 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 3.0928 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1267 0.6549 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -3.7797 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -2.9740 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -2.6751 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.6462 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -0.9216 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 2.5099 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 2.6532 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 2.6719 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -2.6625 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 -2.0512 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -3.7824 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 2.1859 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -0.2164 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 1.3498 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6259 -0.5721 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 62 1 0 0 0 0 2 24 1 0 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 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 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 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 22 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 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 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 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 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 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-04222009583D 40 41 0 0 0 0 0 0 0999 V2000 -5.9857 0.2503 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 -0.2502 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -0.5216 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 0.5213 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -1.9786 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 1.9783 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -0.3171 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 0.3171 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -2.5717 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 2.5722 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 -0.2252 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 0.2240 -1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -0.2247 1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 0.2257 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9478 -0.0330 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 0.0319 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -0.0325 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 0.0337 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 0.0632 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 -0.0632 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9048 -2.1014 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -2.5725 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 2.5719 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 2.1008 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -3.6117 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -2.5699 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 -2.0283 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 2.0290 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 3.6120 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 2.5710 1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.2990 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 0.2968 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -0.2986 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0374 0.3004 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 0.0401 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4808 -0.0428 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 0.0416 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.0386 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2981 0.2935 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 -0.2930 0.7938 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-04222009583D 50 50 0 0 0 0 0 0 0999 V2000 -7.6972 -0.2658 -0.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -2.0283 0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5608 0.0576 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -1.1479 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -2.4758 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.0840 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -2.5156 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -1.2481 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 0.1491 -2.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3776 1.3186 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.1048 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.4601 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 1.0688 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 2.2189 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 3.5843 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 2.1336 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 0.9482 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3067 1.0034 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -0.1289 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -1.5021 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5516 0.1350 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6335 -0.8657 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 -1.0519 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2949 -1.1543 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -3.3003 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -2.6324 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2775 -2.7104 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -3.3664 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.7033 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 1.0574 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 0.1777 -2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 1.3141 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 2.2441 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 1.3703 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 2.0456 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -1.9058 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.5509 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -2.1524 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 0.1189 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 3.8110 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 4.3847 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 3.6373 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 3.0627 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4625 -0.0097 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 1.9831 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 -1.7895 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3472 -2.2831 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8901 -1.5251 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 1.1650 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4525 -0.8824 -0.9294 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 $$$$ XEO00168 Decitabine -OEChem-04222009583D 28 29 0 1 0 0 0 0 0999 V2000 1.4670 -0.2280 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4622 1.8584 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -2.7862 -0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 2.4317 -0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 0.3368 -0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 0.7082 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -1.4613 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4438 -1.0655 0.3299 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 0.7707 0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3733 1.1291 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -0.4127 -0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6916 0.7977 -0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6185 -1.7498 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 1.2297 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 -0.9900 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -0.5689 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 0.5430 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 0.4993 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 2.1752 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -0.4327 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 1.6714 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -1.8092 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 -1.9216 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 2.6104 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -1.6696 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -3.6265 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -2.0522 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2556 -0.4589 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00169 Melphalan -OEChem-04222009583D 37 37 0 1 0 0 0 0 0999 V2000 4.1840 -3.6966 -0.2067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 3.6223 -0.6556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 0.3445 -2.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 -1.5115 -1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -0.0026 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 0.6054 0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 0.0254 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 0.1114 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 0.0812 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -1.1942 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 1.1649 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 0.5978 0.1643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6325 1.1774 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -1.0984 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7231 1.2056 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -1.0704 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -2.2226 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 2.1778 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 -0.3173 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -0.8941 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 0.7557 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 -0.9271 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -1.6111 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 0.8593 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 1.6080 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 1.6127 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 2.0824 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -2.0227 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 2.1071 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -1.9544 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 -1.8202 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 -2.5320 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 2.5223 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 1.7454 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -0.3206 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 1.2291 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 -0.2503 -2.9456 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 6 12 1 0 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 $$$$ XEO00170 Posaconazole M END $$$$ XEO00171 Potassium perchlorate M END $$$$ XEO00172 Dimethyl fumarate -OEChem-04222009593D 18 17 0 0 0 0 0 0 0999 V2000 2.8136 0.7360 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -0.7359 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.4584 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 1.4582 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 0.3837 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -0.3844 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -0.2554 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 0.2552 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 0.2992 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -0.2982 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 1.4673 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -1.4680 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -0.2859 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 -0.2870 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 1.1849 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 0.2868 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 0.2882 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -1.1835 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00173 Cannabidiol -OEChem-04222009593D 53 54 0 1 0 0 0 0 0999 V2000 -0.8107 -1.0808 -1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 1.3439 2.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 0.5280 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0824 -0.1171 0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4373 0.0054 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4902 -1.5161 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 -1.5914 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 0.1266 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4298 -2.2333 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 2.0271 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.3732 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 0.8482 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -3.7063 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 2.7614 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 0.5735 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2923 -0.1494 -1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 1.0721 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 0.8127 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 2.6721 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4723 -0.2741 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 0.0405 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8583 -1.0477 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3253 -0.7223 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 0.2601 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 0.3242 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 0.4637 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8581 0.2687 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 -1.7824 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4843 -1.8587 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -2.1494 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 -3.8908 1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 -4.1653 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 -4.2131 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 2.4840 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 2.5195 -2.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 3.8476 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.5423 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 1.6346 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 0.9079 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 1.7867 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 3.7564 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7503 2.1498 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -1.2389 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -0.3875 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 0.1335 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 1.0072 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -1.5291 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 0.6474 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 -2.0112 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6817 -1.1574 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5995 0.2200 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9589 -1.5136 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5436 -0.6350 -1.0226 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 0 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 0 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 $$$$ XEO00174 Propylthiouracil -OEChem-04222009593D 21 21 0 0 0 0 0 0 0999 V2000 2.2642 -2.6325 0.1699 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 2.3532 0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 -1.0910 -0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 0.0398 0.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 0.0059 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 0.1021 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -0.0498 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.2725 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 -0.1216 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4707 -1.1692 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 1.2907 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 0.8736 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -0.8720 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 -0.9254 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 0.8360 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -1.9532 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 2.2249 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -1.0150 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 0.7576 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9219 -0.1629 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 0.0082 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END $$$$ XEO00175 Dienestrol -OEChem-04222009593D 38 39 0 0 0 0 0 0 0999 V2000 -3.9398 2.9039 -0.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 2.9039 0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -1.6066 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -1.6066 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.4135 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 -0.4135 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -2.6639 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -2.6642 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 0.5579 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 0.5578 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 -0.3072 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -0.3072 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 1.6803 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.6802 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 0.8152 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 0.8153 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 1.8090 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 1.8090 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 -2.7746 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -2.7751 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -3.5591 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -3.5594 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 0.4685 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 0.4684 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -1.0745 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -1.0745 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 2.4472 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.4471 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 0.9098 -2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 0.9100 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -2.9796 2.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -1.8880 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -3.6151 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -3.6154 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -2.9804 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 -1.8885 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 3.4870 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 3.4869 -0.3372 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 $$$$ XEO00176 Methimazole -OEChem-04222010003D 13 13 0 0 0 0 0 0 0999 V2000 -2.2486 -0.8433 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.7909 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.4165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -0.4711 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 0.5701 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 2.1175 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -0.7476 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 1.3843 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 2.6508 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6528 2.0700 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 2.6526 -0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 -2.4244 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -1.2760 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 M END $$$$ XEO00177 Sulindac -OEChem-04222010003D 42 44 0 1 0 0 0 0 0999 V2000 -6.0158 -0.1468 -0.5535 S 0 0 1 0 0 0 0 0 0 0 0 0 1.8176 -4.2629 0.1823 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 0.4621 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 0.5893 -1.7442 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7404 0.0925 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 0.5542 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.6598 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 1.6224 0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 1.1605 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -0.3019 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 0.4854 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 1.9134 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -1.9941 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -1.2584 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 3.0672 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 1.4106 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -2.9665 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -2.6016 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 0.5217 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 1.2534 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 1.1039 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 0.4641 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 0.7772 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 0.6276 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 -1.9135 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6883 -0.4187 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 1.3438 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 2.9976 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 -2.2961 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -1.0475 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 3.2211 0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 3.5203 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 3.6078 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -3.3751 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 1.4935 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 1.2260 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 0.6548 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 0.3860 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 0.4813 -1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -2.1148 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5488 -2.4757 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -2.2156 0.2918 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-04222010003D 49 49 0 0 0 0 0 0 0999 V2000 -3.0720 -1.1978 -1.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 2.8332 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 3.4844 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -0.9878 0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -2.7807 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -3.4137 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 -2.9637 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -3.1597 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -0.8137 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -2.3597 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -1.6829 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -1.4139 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 0.4304 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 1.2414 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -1.0917 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 0.6898 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.6682 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 1.5683 1.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 2.4221 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 2.3217 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 2.7488 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 2.4571 -2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -3.2152 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 -1.7056 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 -3.0305 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 -4.4962 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -2.5400 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -4.0354 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -3.5994 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -3.6413 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 -1.2656 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 -2.7349 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 -1.0453 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 0.6149 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 0.7198 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 -1.4861 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4701 -0.6796 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 -2.1690 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -0.6446 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 1.2064 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9665 1.1305 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 0.8952 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 1.3881 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 1.2398 2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 2.5685 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 3.6089 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0349 2.8663 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 2.9009 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 1.3694 -2.9714 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 $$$$ XEO00179 Orlistat M END $$$$ XEO00180 Quinine -OEChem-04222010013D 48 51 0 1 0 0 0 0 0999 V2000 0.4877 -1.0294 2.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 2.6471 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 0.1243 -0.7436 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6109 -2.6686 -0.8151 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 1.3043 0.5548 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6685 -0.4430 0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7674 0.2701 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0195 0.6337 -0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4069 2.3155 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -0.1147 -1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 1.5844 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -0.4413 1.3593 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1849 -0.2706 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -1.1951 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 -0.0921 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -0.5854 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.5246 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -1.3726 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 0.7646 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -3.2139 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -0.7717 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 1.3399 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 0.5704 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 3.1686 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.8101 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 -1.4866 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -0.4640 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 0.7853 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 1.4365 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 3.1128 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 2.7903 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.2232 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -1.1951 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 1.8160 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 1.9803 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.5904 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 -1.1339 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -1.1578 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 -0.7885 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 0.7436 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 -3.0377 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 1.4164 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -4.2615 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -1.3540 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 0.9467 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 2.6652 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 3.1455 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 4.2205 0.1201 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 $$$$ XEO00181 Dasatinib -OEChem-04222010013D 59 62 0 0 0 0 0 0 0999 V2000 6.7400 -0.1413 -2.7242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.5807 0.2677 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.4327 -1.4393 0.5753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -2.1261 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 -0.7641 -0.3783 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 0.1302 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 2.0068 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 1.6695 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.5325 0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 0.9312 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 0.0920 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8236 -1.6475 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 0.0955 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 -0.8381 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3376 0.9635 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1218 -1.5484 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 0.6591 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3022 -0.6364 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8648 -0.2159 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6044 0.3451 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 2.4311 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 3.9011 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -0.2729 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -0.4560 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.0402 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.8248 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7118 -0.0527 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 -0.9105 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 -0.1538 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0997 -0.1821 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 0.0689 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 -0.2832 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7460 -0.2973 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1141 -2.2874 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -2.3083 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3062 -0.5062 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3289 0.8019 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7949 -0.3020 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -1.5382 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 1.6974 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 1.5178 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9353 -2.2091 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3963 -2.2068 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1566 0.0177 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5548 -0.0189 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 -1.2856 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2131 -1.9614 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -1.5056 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 4.4440 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 4.2142 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 4.1760 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 1.7376 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 1.0598 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 -0.1958 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7807 0.1281 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4144 -0.8018 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 0.9786 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5237 -0.3741 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8267 -0.3983 -0.1415 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-04222010013D 31 32 0 0 0 0 0 0 0999 V2000 0.9774 0.7272 2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 2.8978 -0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 0.6166 -1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -2.8526 0.5331 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3612 -1.7694 -0.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 -1.8045 0.0313 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4428 0.5106 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 0.1659 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 0.4770 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -0.6470 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 1.6983 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 -0.6151 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 1.7301 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4275 -0.4301 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.1152 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 0.1490 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 0.5733 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1894 -0.4133 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 -0.1490 0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 -0.7497 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -1.5551 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 2.5978 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -0.1128 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 0.3648 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.6291 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -0.1573 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -1.2390 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 -1.4353 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0981 0.1675 -2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 2.7073 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 1.5254 -1.0340 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-04222010023D 59 59 0 1 0 0 0 0 0999 V2000 -4.0152 -0.4171 1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 2.2320 -0.3959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 4.4487 -1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -1.7116 -2.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.3725 -2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -0.4871 0.4504 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2198 1.0027 0.0836 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5568 -0.8768 0.7251 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5163 1.0722 -0.7458 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3281 -0.1864 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -0.7495 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 1.5327 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -2.1758 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 2.5646 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 3.0958 -1.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1871 -3.1028 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 3.0979 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 1.7160 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -2.8440 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 1.7288 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 -3.7378 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1954 0.3406 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 -3.4930 -1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 0.4105 2.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -2.0881 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -1.0512 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 1.5905 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -1.9625 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 1.1126 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -0.8449 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3622 0.0403 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.1619 2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -0.3470 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 1.0412 -1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -0.6649 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0776 2.2256 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -2.4809 2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 3.0642 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 2.5285 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -4.1001 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 3.8080 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 3.4859 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 1.0293 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.3070 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -3.0291 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -1.7969 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 2.3805 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 2.1731 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 4.4451 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.5800 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 -4.7913 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.1134 2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -0.3106 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -4.1866 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -3.6868 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.8329 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 1.0303 3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7006 -0.5916 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 -0.8071 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 15 1 0 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 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 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 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-04222010023D 74 76 0 1 0 0 0 0 0999 V2000 8.5802 1.9693 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3492 -0.6615 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 1.0590 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.1350 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3210 -0.3907 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2252 -0.1553 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9175 1.0959 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 1.2113 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -2.5069 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 -0.8550 -1.5861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1626 -0.6449 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -1.2990 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -3.0399 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.0233 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -0.0180 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -2.3498 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 0.0386 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 0.0171 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 0.9139 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -0.4674 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 1.0829 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 0.2167 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 -0.3615 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 1.7446 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1362 -0.2367 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 1.5468 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -0.2452 -0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7364 1.7403 -0.9652 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1250 1.1990 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 2.5548 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -0.5032 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -0.1347 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 1.7348 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 1.4379 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 2.0224 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 1.4331 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -3.2754 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -2.4271 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -0.7183 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.5790 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -2.0795 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -0.3772 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -3.3407 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -3.9491 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -1.9266 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -2.4792 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 -0.4046 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.0102 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -2.9681 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -2.6113 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.6390 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.9865 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 0.4036 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.9993 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 0.5241 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 1.9091 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -1.4419 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5116 0.1610 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 -1.4147 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 1.1043 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 1.9870 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 2.6935 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8558 -0.0700 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3844 -0.9472 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6961 -0.7030 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -0.9173 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 2.7984 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 1.2325 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5967 1.8349 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1593 2.0740 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 3.5350 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 2.4634 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9484 -0.5803 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 1.4461 -2.3384 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 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 28 1 0 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 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 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 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 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 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-04222010023D 37 37 0 0 0 0 0 0 0999 V2000 3.5447 -1.8498 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -2.8600 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 -0.4871 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 2.9856 -0.2512 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6739 1.9434 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 0.4415 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4371 1.9379 -0.2175 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0221 -1.0688 -2.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 0.4450 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 1.7392 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -0.7591 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 0.2001 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 2.4857 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -0.5150 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -0.7074 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.5300 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.6879 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -1.7047 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.7014 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -1.6911 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5193 -0.4881 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -0.9068 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3749 -0.3445 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4454 1.3971 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 1.6024 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 2.3316 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -0.7624 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 0.9789 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 0.1924 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 1.9277 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 2.6810 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 3.4492 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -0.4035 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 1.6010 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -2.6458 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 -2.6736 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -1.3637 -0.4202 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-04222010043D 50 50 0 0 0 0 0 0 0999 V2000 6.1548 -1.5357 1.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -2.3834 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 0.6629 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -0.3212 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 -1.3160 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -0.0723 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 -2.1467 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 -1.3537 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 1.3671 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 1.7271 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 0.7080 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 -2.1643 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 0.1969 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 0.9178 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 2.3797 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 0.3600 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 0.9818 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 0.3066 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 0.8385 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 2.2870 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 -0.0047 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 -1.4356 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6967 0.2296 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -0.8811 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4672 -0.7947 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9257 -1.9771 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 -2.6738 -1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 -2.9148 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7303 0.6607 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 2.1772 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 1.8114 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1486 2.1796 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 2.5448 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 1.2984 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 1.7414 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 -2.8995 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -2.7256 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -1.5681 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -0.8206 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 2.9302 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 2.9124 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 2.4899 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -0.6961 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 2.0277 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 -0.7439 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 2.9425 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 2.5712 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 2.4775 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3016 0.3561 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 -2.4677 2.0560 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 $$$$ XEO00187 Levetiracetam -OEChem-04222010043D 26 26 0 1 0 0 0 0 0999 V2000 -1.6080 0.0129 -1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 -0.7536 0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 0.0188 0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3881 -2.0416 -0.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -0.3064 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 0.3256 -0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1787 -0.1961 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -0.5715 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.1295 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 1.6489 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8419 -0.8530 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 2.8456 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 0.4157 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 0.3866 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 -1.3296 1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 0.8421 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -0.8294 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -0.0575 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -1.6538 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 1.8548 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 1.5683 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3684 2.9618 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 2.7413 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 3.7635 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -2.1033 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -2.9039 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00188 Sirolimus M END $$$$ XEO00189 Topiramate -OEChem-04222010043D 43 45 0 1 0 0 0 0 0999 V2000 3.4330 1.8092 0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -2.5125 -0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 -0.5604 1.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2538 -1.9764 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 0.9332 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 1.1766 1.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 0.6140 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 3.0503 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 1.7223 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 1.3696 -1.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -1.1380 -0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0283 -0.3362 -0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4553 -0.7839 0.0910 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1724 0.0423 1.0467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8495 0.4276 1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 -3.0506 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 1.7346 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 0.3742 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -3.8913 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -3.8875 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3079 1.7271 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 3.1555 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 -1.1068 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9205 -0.8799 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 -0.7748 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 1.4081 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 0.5178 2.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 1.2880 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 0.1195 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -4.2918 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -3.2869 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -4.7190 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -4.7018 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 -3.2730 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -4.3060 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 0.7114 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 2.0987 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0186 2.3341 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 3.7877 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 3.6057 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 3.1674 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5852 0.4948 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 1.4921 -2.3395 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 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 18 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 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-04222010043D 62 66 0 0 0 0 0 0 0999 V2000 -3.9882 2.3983 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7648 0.8986 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.7200 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -1.0513 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 0.0584 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9182 1.6708 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -3.3469 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.7696 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.6890 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 1.6345 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 2.5981 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 2.5605 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 3.6884 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 3.8289 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -0.6690 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 1.1993 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -1.5833 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 0.1860 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -1.1383 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -2.9189 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 -2.2336 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2021 0.6860 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 1.3910 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 -0.1597 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 -2.3718 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 1.7892 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 0.2928 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.6756 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 0.9247 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -2.0442 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -2.0655 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 -0.0406 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -2.7681 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 1.1265 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 2.1134 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 3.0466 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 2.8244 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 2.0903 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 4.6295 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 3.3731 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 3.9555 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 4.7097 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -3.7329 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 1.4062 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 2.1275 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 0.3993 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 -1.2165 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -2.8628 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -2.8585 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6132 -1.8424 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 2.8260 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 1.1664 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3314 -0.3756 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5731 0.2235 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 1.9359 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -3.7790 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 0.6599 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1343 1.9831 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7764 0.3096 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 -2.6169 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 1.0395 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -3.8531 0.1282 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 $$$$ XEO00191 Everolimus M END $$$$ XEO00192 Dutasteride -OEChem-04222010073D 67 71 0 1 0 0 0 0 0999 V2000 -3.7848 4.0485 1.1012 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 2.5362 2.3553 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 2.9765 0.3973 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8294 -0.6661 -1.7656 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -1.7492 -2.4690 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 -2.1926 -0.5108 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -2.2332 0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8065 1.5560 -1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2983 -0.0230 -0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.0627 0.7784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -1.4422 1.1538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6993 -0.9490 0.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2282 -1.3679 0.3987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4923 0.1266 0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8739 0.2929 -0.7229 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9402 0.5279 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -1.2036 1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2820 0.7325 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -2.7867 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -1.9527 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -2.5584 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -0.2888 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7393 -1.7616 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -1.7568 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -0.3965 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 1.7475 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -1.2038 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5302 2.1771 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6549 1.2222 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 0.4521 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 1.7676 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -0.5082 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7364 -0.1433 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 2.1324 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 2.8125 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1695 1.1770 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6247 -1.1646 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -0.7831 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1536 -1.9761 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.6951 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9451 1.1313 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 0.9190 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -0.4485 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 0.3065 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 1.8104 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -3.0797 2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -3.5860 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2184 -3.0234 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -1.4770 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -3.4061 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -2.5129 3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 0.2628 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 -2.1155 1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 -2.3832 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -1.3372 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -1.7448 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -2.8084 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 0.1015 -2.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8652 -0.3712 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5787 -1.4477 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 2.4715 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0342 -0.7021 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 3.2119 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.8062 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -1.5467 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 3.1548 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 1.4804 -0.9665 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 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 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 40 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 27 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 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 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 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-04222010073D 36 37 0 0 0 0 0 0 0999 V2000 -2.8405 -0.4591 -1.2818 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 -1.2489 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -0.0693 -2.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -1.2033 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7754 1.0582 -0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 0.9442 -0.3464 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 0.8437 -0.8315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -1.3361 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 -1.1103 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -1.8115 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -2.2630 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 1.7154 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -2.7382 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -2.9639 1.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 2.2786 -0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 1.8898 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -1.5769 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 3.0269 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 2.6383 2.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 3.2068 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -0.4797 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 -0.3416 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.4085 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 0.8682 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -2.4496 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 -3.2929 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -3.6838 2.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 2.1793 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 1.4492 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -2.3615 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 3.4741 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7565 2.7777 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 3.7898 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 0.3448 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 1.5461 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 1.4867 -1.7973 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 $$$$ XEO00194 Omacor M END $$$$ XEO00195 Crizotinib -OEChem-04222010093D 52 55 0 1 0 0 0 0 0999 V2000 -2.3827 0.9514 2.6113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 1.7695 -2.6109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 3.3547 2.1900 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -0.7214 -0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.8210 -0.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8931 1.2551 -0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -2.1014 -0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -3.7158 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 -3.1226 0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 0.2441 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 0.3128 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 0.1550 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0043 1.4202 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 1.2689 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -0.6541 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -1.9181 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -2.7687 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -2.2016 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 -1.2986 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -3.3860 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -1.6021 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 0.2550 0.0347 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7967 -2.8128 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 1.4736 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 0.5909 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 1.8469 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 2.2068 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 2.9723 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 3.3323 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 3.7150 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 1.1814 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 0.4930 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -0.6481 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -0.8192 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5316 0.2239 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 1.4028 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 2.4039 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 2.2464 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8527 1.1418 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 0.3634 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 0.3275 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -3.8472 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.3634 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 -4.1364 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 -0.2005 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 0.4706 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 1.5811 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 -0.1349 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 3.9218 -2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -2.7141 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -4.0140 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 4.5910 -0.0980 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 4 22 1 0 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-04222010093D 48 50 0 0 0 0 0 0 0999 V2000 0.1657 1.1150 1.4113 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8995 -1.4283 0.5251 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 3.1488 -0.3259 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 2.7851 0.8497 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4545 2.5188 -1.3079 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -3.2530 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 0.5451 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -1.0095 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -1.1134 0.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 2.6213 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7793 0.4166 0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -2.4126 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.3323 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -3.3515 1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.9445 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.3061 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -0.4389 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -0.7823 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -1.2222 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 0.8970 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9347 0.5465 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 -1.7880 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8287 -0.6672 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.4519 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.8694 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 0.6700 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.4651 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -0.1364 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 2.3041 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3128 1.2531 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 0.1690 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6809 3.3396 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -3.5516 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 -4.3240 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -2.9390 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -3.9214 -1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -3.0763 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -2.2663 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 -2.2578 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 1.5176 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 1.3348 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -2.8277 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9449 2.4834 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -2.2595 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 3.1439 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4808 4.3750 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1169 3.3103 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3693 2.8800 -0.6753 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 $$$$ XEO00197 Bivalirudin M END $$$$ XEO00198 Adrenocorticotropic hormone M END $$$$ XEO00199 Doxycycline -OEChem-04222010113D 56 59 0 1 0 0 0 0 0999 V2000 -0.3344 2.5318 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.7878 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 0.6242 3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.8853 1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -1.1794 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -0.8354 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -2.4633 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -3.4606 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.1415 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -3.5006 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 1.3889 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9637 1.8304 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.4863 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4693 0.4333 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7220 0.9902 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3160 2.0946 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0558 0.7354 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 0.6173 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.0339 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 0.8396 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -0.4650 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.1922 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -1.4631 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -0.2397 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 3.1255 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 0.7846 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 2.5107 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 0.7857 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -1.3594 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.8984 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.3305 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.4012 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 2.4083 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.7652 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.5573 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.5943 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 2.5245 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.7679 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 4.0681 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 3.3491 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 3.3632 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 0.1231 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 1.6188 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 2.7477 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 3.2542 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 2.6580 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 1.3195 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 -0.2913 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.0284 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -1.3803 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -1.0102 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -0.3632 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -2.2679 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -2.9969 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -4.4885 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -3.1234 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 14 1 0 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 9 15 1 0 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 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 34 1 0 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 0 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-04222010113D 56 59 0 1 0 0 0 0 0999 V2000 2.5914 -0.7645 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -2.7046 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.4970 3.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.9068 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.3311 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.6557 -2.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 2.6293 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 3.3074 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.3482 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 3.4533 -0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -1.4318 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9469 -1.7735 0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2355 -1.4889 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -0.4377 1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7293 -1.1214 -0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3269 -2.0242 -0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9837 -0.6463 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -0.5394 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 1.0072 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -0.7450 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 0.3303 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 0.3160 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.3778 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.3627 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -2.9795 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -0.6881 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -2.7162 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -1.0834 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 1.5087 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 2.7992 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 0.4527 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 1.5517 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.4445 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -2.6960 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 -2.2862 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -0.5560 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.7393 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -3.9344 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -3.2257 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -2.5533 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -0.0850 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -3.5467 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -1.5409 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -2.8806 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -3.4612 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -2.9353 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -1.6178 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -0.0146 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -1.3965 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 1.4349 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.1584 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 0.4811 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 2.4352 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 2.9930 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 4.4375 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 3.3010 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 16 1 0 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 9 15 1 0 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 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 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 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-04222010113D 56 59 0 1 0 0 0 0 0999 V2000 -4.4756 -1.9659 -2.3378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -0.5329 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -2.7355 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.0266 3.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 2.1249 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 1.7864 2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 0.1957 -2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 2.9646 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.9973 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 -1.5375 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 3.3123 -1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.4325 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8750 -1.6167 0.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2522 -1.5272 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -0.2816 1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7441 -1.3240 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3048 -1.8879 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8001 -0.3592 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -0.1976 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 1.0771 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 -0.6097 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 0.0524 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 0.6496 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 1.2487 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 0.6015 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -2.6398 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -0.6428 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 -2.8251 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -1.4703 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 1.7493 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 2.5960 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 0.5040 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 1.6996 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -2.3828 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -2.4658 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -2.4239 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -0.6716 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.0538 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -3.5928 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 -2.8939 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -2.0552 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 0.2343 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -3.5745 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -2.8287 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -3.6510 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -3.0563 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 -2.1227 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -0.4485 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -1.7773 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 1.7820 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 1.6681 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5876 0.4983 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 2.5874 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 2.9395 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 4.2556 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 3.6198 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 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 10 16 1 0 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 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 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-04222010113D 57 60 0 1 0 0 0 0 0999 V2000 0.3543 2.6174 1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 0.5267 -2.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 2.8462 1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 0.2107 -3.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -2.1043 -1.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.6278 -1.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -0.5784 2.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 -2.7786 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -3.3277 1.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 1.2608 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -3.4647 0.9308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 1.3497 -0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9635 1.6986 -0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2187 1.4898 0.5921 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5431 0.2751 -1.3122 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7323 1.0888 0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3758 2.0016 0.2129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9887 0.4898 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.3331 -2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -1.1412 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 0.7331 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.3274 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -0.4931 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -1.4339 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 2.7721 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -0.4511 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.7485 1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 2.5881 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0969 1.0579 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -1.5870 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -2.8270 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -0.3899 1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -1.5558 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 2.3290 -0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 2.5803 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.6140 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 1.7638 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 3.7197 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 3.0376 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4038 2.1979 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 3.4068 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 -0.2013 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 3.6559 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 1.6542 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6086 2.6929 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 3.3881 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 2.7723 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.6607 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 0.0053 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 1.3323 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -1.6911 -2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -1.5535 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 -0.3624 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2553 -2.4340 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -3.0109 0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -4.4292 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -3.4316 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 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 10 16 1 0 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 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 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-04222010113D 37 40 0 0 0 0 0 0 0999 V2000 2.4050 -1.8146 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 1.8164 0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 1.9620 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 -1.9684 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -2.4066 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 2.4040 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -0.0057 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.2094 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 0.2046 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -0.7029 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 0.6990 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 -0.3916 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.3918 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 0.8644 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -0.8616 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.5530 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -1.5548 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3888 -1.2945 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 1.2957 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 -1.2342 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 1.2408 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4574 0.9388 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -0.9338 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -0.3250 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 0.3327 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -0.8513 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 0.8378 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 -2.2910 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 2.2902 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 2.2285 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -2.2198 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 -1.6441 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2573 1.6500 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 0.6091 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 -0.5984 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 2.1186 -1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -2.1248 -1.8948 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 14 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 37 1 0 0 0 0 5 17 2 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 16 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 21 2 0 0 0 0 15 20 2 0 0 0 0 18 23 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 22 24 2 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 32 1 0 0 0 0 24 35 1 0 0 0 0 25 34 1 0 0 0 0 M END $$$$ XEO00204 Piroxicam -OEChem-04222010113D 36 38 0 1 0 0 0 0 0999 V2000 1.7063 -1.7201 0.2766 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -1.7610 1.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 -2.9244 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 2.5400 0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 2.0355 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 -0.8888 -0.6500 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0111 -0.1999 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -1.3224 0.3387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -0.5675 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 0.7922 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 0.4512 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 1.2378 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -1.0253 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 -1.0274 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 1.7078 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 0.8621 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -0.0963 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 1.2666 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -0.1709 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 1.0475 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 1.0865 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4358 -1.2456 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1518 -0.0776 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -2.0844 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 -0.5309 -2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -0.5866 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -2.0845 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 2.7787 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4085 -0.4317 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 1.9906 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 -1.1189 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 2.7579 0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 1.9867 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9640 2.0215 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 -2.1806 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -0.0707 0.2098 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-04222010113D 36 38 0 1 0 0 0 0 0999 V2000 1.6646 -1.7255 0.2514 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 -1.3172 0.3173 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -1.7611 1.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -2.9424 -0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 2.5564 0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 2.2242 -0.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -0.8103 -0.6777 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.9500 0.0217 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 1.2205 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.6545 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 0.7233 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 0.5364 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 1.2536 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -1.1909 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -0.9339 -2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 1.5737 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 1.0327 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 -0.3255 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 1.0530 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 0.1362 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -0.4389 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 0.8888 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 -1.1205 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 -2.2627 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 -0.3802 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -0.5449 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.9824 -2.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 2.6544 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 -0.7227 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 1.7274 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 -0.9242 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 2.8314 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1645 1.6658 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1271 -1.9032 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0578 -1.5783 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8205 -0.4149 0.2932 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-04222010113D 37 39 0 1 0 0 0 0 0999 V2000 -2.0219 1.1064 1.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -0.8277 -1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3171 1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 1.2152 -0.1005 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6687 1.9062 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 0.7788 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 0.0534 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 -0.1459 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -0.5013 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 3.0722 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 1.4659 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 -1.0207 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.0602 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 0.1383 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -1.4564 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 -2.0881 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -1.0072 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 -0.1420 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 -2.0813 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -1.7499 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 -1.0933 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 1.9540 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 1.2139 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 2.3410 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 2.7368 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 3.6095 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 3.7832 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -1.0578 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0447 0.8792 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 -1.9890 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -2.9205 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -1.0004 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 0.3723 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -2.9109 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5630 -2.4928 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -0.6268 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 -1.3237 0.3676 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 $$$$ XEO00207 Oxaliplatin M END $$$$ XEO00208 Acyclovir -OEChem-04222010133D 27 28 0 0 0 0 0 0 0999 V2000 -2.4641 0.0296 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.0019 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 0.0593 1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3931 0.9500 -0.6713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 2.2424 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 -1.2357 -0.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -1.0433 0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -3.1485 -0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 0.1088 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6871 0.5894 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 0.9298 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 2.2226 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 0.3504 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7632 -0.3384 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 -1.7933 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 -0.9251 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 -0.1385 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 1.4907 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 3.0907 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -1.0764 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 0.5553 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -1.5553 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 -1.2341 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -1.7824 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 -3.7702 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 -3.5688 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 -0.3468 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00209 Clozapine -OEChem-04222010133D 42 45 0 0 0 0 0 0 0999 V2000 5.2439 2.8353 0.8560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 0.9168 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 1.7023 -0.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 1.0722 -0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -1.6397 -0.8514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 2.1397 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 0.4969 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 2.0346 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9719 0.4275 -0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 0.3196 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 -1.1426 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 1.6402 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -2.0295 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 0.7093 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 -0.5110 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -1.6459 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -3.4133 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -3.0154 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 1.7381 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -3.9034 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 -0.6639 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 1.5681 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 0.3641 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 1.2187 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 2.3157 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 2.9961 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -0.4770 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 1.2788 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7354 2.9977 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 0.2065 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -0.3981 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0495 2.6038 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 0.8674 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 1.4329 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 -0.9795 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -2.3827 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -4.1265 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -3.3834 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 2.6960 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -4.9720 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -1.6113 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 0.2022 -0.1130 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 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 24 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 $$$$ XEO00210 Allopurinol -OEChem-04222010133D 14 15 0 0 0 0 0 0 0999 V2000 1.6437 -2.0319 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 0.7603 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 0.2723 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 1.8715 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 -0.4802 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 -0.5573 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5707 0.7649 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -0.8849 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -1.2815 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.5668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 -2.3518 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 1.5535 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 0.1614 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 2.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO00211 Pemetrexed -OEChem-04222010133D 52 54 0 1 0 0 0 0 0999 V2000 -2.5104 0.6308 -2.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -2.8944 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -0.8438 2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 -0.7494 2.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 3.6874 -0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 2.2728 -2.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 1.1949 2.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -1.3375 0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 2.4762 -0.9835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 2.8911 1.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 4.3708 0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 -1.3046 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 -0.1545 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 -2.6138 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 0.9242 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3238 -2.5131 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -1.1104 0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2728 1.7427 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 0.0382 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 0.0038 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 -2.7936 -1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 -2.1388 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 -2.3252 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 1.2873 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 1.4001 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -2.6996 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 -2.0450 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 -2.2242 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -0.8715 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 3.2384 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 2.4605 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 -1.4762 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -1.0404 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 -3.4053 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 -2.9450 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -2.0459 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 -0.5428 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 0.0650 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -0.2757 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 1.5784 2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -3.0824 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 -1.9323 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -0.7566 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 1.7172 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 1.3710 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2572 -2.9166 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -1.7824 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 2.8160 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 4.9835 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 4.6291 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8904 -0.7049 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 4.3809 -1.4546 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 8 17 1 0 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 $$$$ XEO00212 Sildenafil citrate M END $$$$ XEO00213 Aspirin -OEChem-04222009323D 21 21 0 0 0 0 0 0 0999 V2000 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO00214 Dipyridamole -OEChem-04222009333D 76 79 0 0 0 0 0 0 0999 V2000 5.0685 -1.8310 -2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -0.0906 2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 1.8294 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 0.0940 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -2.9420 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 2.9416 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -1.9105 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 1.9101 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 0.4838 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -0.4842 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.8508 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.8512 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -4.1272 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -3.1940 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 4.1269 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 3.1934 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -5.0824 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -4.1537 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 5.0822 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 4.1532 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -5.4269 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 5.4265 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -1.7712 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 1.7707 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 0.5612 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.5617 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 -0.7562 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 0.7558 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -2.1471 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 0.3469 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 2.1477 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -0.3463 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -2.7244 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 0.8978 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 2.7234 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 -0.8955 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -3.8413 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -4.6356 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -3.6409 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -2.2901 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 3.8411 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 4.6352 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 3.6403 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 2.2895 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -5.9980 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -4.6182 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -3.6551 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 -4.4064 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 5.9979 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 4.6183 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 3.6548 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 4.4058 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -5.9945 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -6.0655 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 5.9939 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 6.0652 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -2.8399 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -2.0439 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 1.1072 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 0.1092 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 2.0453 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 2.8411 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 -0.1087 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 -1.1077 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -3.6836 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -2.8816 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 1.7779 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.1837 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 3.6829 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 2.8797 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 -1.7754 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -1.1813 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 -2.2382 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 0.3010 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 2.2355 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 -0.2965 3.1494 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-04222009483D 32 33 0 1 0 0 0 0 0999 V2000 0.9179 0.5315 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 3.2516 0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -2.8368 0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0002 -0.0735 -0.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -0.5506 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -1.0751 0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 -1.4472 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -0.8733 -0.1225 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7139 -0.6970 -0.2456 N 0 5 0 0 0 0 0 0 0 0 0 0 2.4910 -0.1125 -0.6492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4293 -0.6519 0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1682 -0.7776 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.9803 0.3408 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7880 2.3039 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5482 0.7051 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -1.6939 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 0.9375 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 -0.2184 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 2.2977 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 0.2740 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.5024 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6532 -0.2222 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -1.8182 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 1.1458 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 2.2269 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 2.6841 -0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 1.5458 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -2.2562 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 2.8968 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 2.3326 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 3.0728 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 2.5525 0.3692 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 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 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 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 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-04222009503D 30 32 0 1 0 0 0 0 0999 V2000 -1.8517 -4.1698 -0.4699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.2557 -2.3268 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 1.3563 -2.2087 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 1.7932 -1.9571 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 1.9856 0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 3.6194 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 1.5290 1.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -0.7467 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 -0.3270 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5279 -1.7354 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 0.6662 -0.2072 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5029 -0.2523 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -0.2941 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.1597 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 0.1807 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 0.8967 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -1.6529 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -0.6706 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 2.4432 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -2.5085 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 -2.0170 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 -0.8713 2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8913 -0.1618 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 0.3145 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -2.0364 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -2.5152 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -2.0482 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0977 1.8500 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 -0.2952 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 -2.6698 0.7526 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 0 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 $$$$ XEO00217 Acetaminophen -OEChem-04222009313D 20 20 0 0 0 0 0 0 0999 V2000 3.8509 0.4516 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 1.4041 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -0.7171 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.4231 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 0.9047 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -1.4570 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5841 1.1986 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.1629 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 0.1648 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 0.1782 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9735 -0.5420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 1.7577 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -2.4963 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.7086 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.2370 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -1.9726 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0655 -1.1463 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 0.1844 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0445 -1.1886 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 1.4176 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO00218 Caffeine -OEChem-04222009323D 24 25 0 0 0 0 0 0 0999 V2000 0.4700 2.5688 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -0.4436 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 0.1412 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 1.0797 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -1.9372 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 0.2592 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.0264 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 1.4220 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -0.2495 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.1998 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -2.6960 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 1.2061 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 2.1881 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -1.5787 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -3.1973 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -2.7596 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 -3.1963 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 0.7801 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 1.8092 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 1.8083 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 3.1651 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 2.1027 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 2.1021 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO00219 Prednisolone -OEChem-04222009383D 54 57 0 1 0 0 0 0 0999 V2000 3.0274 0.1722 1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 -1.8096 -1.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 0.3014 -0.7019 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0132 -1.9690 0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1048 -0.4832 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8945 0.0399 -0.1886 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9244 1.1740 0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4500 1.0744 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1171 -0.2860 -0.0586 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1510 0.4892 0.6069 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2544 -1.2923 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 2.4381 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -1.4997 -0.3150 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5869 -0.4234 -0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1815 2.0247 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 2.2699 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 0.0186 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 2.1490 -0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 0.8325 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4273 -0.1749 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -0.5393 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 -1.6815 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 0.8070 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -1.4531 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -1.7135 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 -0.4655 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 1.1052 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3257 1.1088 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -0.2444 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -1.3354 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -2.1270 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 3.2706 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 2.7646 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.3857 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 2.3654 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 2.5298 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 3.2024 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3727 2.3550 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.0030 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 0.8917 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -0.8693 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 2.2304 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 2.9958 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3545 -1.5275 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6897 -0.3926 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 0.2015 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -2.6364 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 0.6609 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -2.5989 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 1.7174 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0185 -2.2067 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 -1.2779 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -2.6500 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 -1.3306 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 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 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 29 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 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 0 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-04222009393D 32 32 0 1 0 0 0 0 0999 V2000 -5.6487 1.8392 0.5707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1225 -0.7375 -0.7207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 0.9864 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -2.7009 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 0.8392 -1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -0.5362 -0.0210 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4962 1.2406 -1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -0.2485 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 0.3025 -0.4580 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2974 -0.2614 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3259 -0.1677 1.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1271 -0.0428 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.4926 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -0.9644 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 0.9908 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 0.3097 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -0.8493 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.1061 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 0.1858 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 0.2009 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.6296 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -1.0347 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -1.4876 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -1.5032 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -0.7328 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -1.7751 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.7242 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 0.9159 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -1.5844 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.9267 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -3.4334 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -0.2982 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 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 8 10 1 0 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 $$$$ XEO00221 Trichlormethiazide -OEChem-04222009383D 28 29 0 1 0 0 0 0 0999 V2000 -4.8016 -1.9280 0.8883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -0.9315 -1.7863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -2.8402 -0.0042 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 2.0150 0.1052 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 0.1902 -0.1818 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 2.8986 -0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 2.4718 1.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -0.9826 -0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 1.4875 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6699 1.2642 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -0.9845 0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 0.3628 1.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 0.0341 0.4265 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1081 0.6268 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.6778 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 0.8863 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -0.1762 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -0.5051 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 -1.7283 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -1.4832 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 0.3001 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 1.2268 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -1.9529 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 1.9146 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1185 0.2447 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -2.7561 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 1.3102 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 -0.0417 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 8 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$ XEO00222 Reserpine -OEChem-04222009383D 84 89 0 1 0 0 0 0 0999 V2000 -1.5548 2.9755 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 0.4039 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 3.2462 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 3.6875 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -0.2662 -2.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 0.5421 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 -0.1021 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 -1.1014 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6153 -0.7853 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -2.1828 0.0356 N 0 0 1 0 0 0 0 0 0 0 0 0 4.7974 -0.0243 0.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 0.6751 -0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7838 -0.4496 -1.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7371 0.2063 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.9741 -0.7355 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4838 -1.1362 0.8797 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6021 -1.7463 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.6591 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 1.7912 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4803 0.6331 -1.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9567 -1.0529 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -3.4462 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -2.0592 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -3.3311 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 3.0677 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 -1.6127 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -0.3340 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 3.0530 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -2.1673 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 -0.0456 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 0.4152 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4394 -1.4275 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -0.1562 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 4.2648 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -0.2420 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -0.5851 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 -0.0809 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 -0.2628 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -0.7669 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 1.8371 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 -0.6057 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1430 -1.2571 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -1.2468 3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1910 0.3608 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.8563 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -0.1515 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 0.9746 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 0.0927 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 2.3244 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -1.4731 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.5895 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.5367 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -1.0634 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -1.4221 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 1.6185 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 0.9381 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -3.7996 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 -4.2282 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -4.1904 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.3588 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.8384 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 2.6708 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.5695 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 4.1143 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -3.1574 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1968 1.3967 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 -1.8569 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 5.2374 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 4.0194 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 4.3069 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -0.7167 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 0.1906 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 2.5189 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 1.7857 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5591 2.2480 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 -1.6394 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3604 -2.0362 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0770 -0.9697 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 -2.0722 2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -0.3047 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 -1.5091 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 0.0571 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 1.1321 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 0.7614 2.7439 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 20 1 0 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 0 0 0 0 13 17 1 0 0 0 0 13 18 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 19 1 0 0 0 0 15 25 1 0 0 0 0 15 49 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 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 $$$$ XEO00223 Rifampin -OEChem-04222010083D 15 15 0 0 0 0 0 0 0999 V2000 0.7178 3.2108 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -1.8792 -0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 -1.1089 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 0.5607 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 -0.5621 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 0.8196 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.3831 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 1.3264 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 -0.7777 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -0.2065 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 1.5175 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 -2.4628 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -0.8125 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 0.4030 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 0.4040 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 M END $$$$ XEO00224 Isoniazid -OEChem-04222009353D 17 17 0 0 0 0 0 0 0999 V2000 1.8074 -1.4510 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 0.7510 -0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 0.2716 -0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 0.6185 -0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -0.1299 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -1.2013 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 1.1419 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.3392 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.9500 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 1.2884 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 -2.2084 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 2.0119 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -1.7512 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 2.2585 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 1.6434 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 0.8490 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 1.3490 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO00225 Quinidine -OEChem-04222009313D 48 51 0 1 0 0 0 0 0999 V2000 -0.4127 -0.7919 -2.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 2.6459 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 0.3886 -1.4762 N 0 0 1 0 0 0 0 0 0 0 0 0 2.5640 -2.7327 0.6697 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 1.1543 1.0076 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6536 -0.3607 -0.7199 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5751 0.1180 0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 0.5687 0.6178 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4090 2.3376 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 0.0924 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.8473 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.3112 -1.4073 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5083 -0.5213 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -1.1339 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 -0.4615 2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -0.5700 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 -2.4796 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -1.4203 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 0.7953 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 -3.2318 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -0.8655 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 1.3237 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 0.4919 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 3.1167 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 1.4860 2.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -1.4059 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 0.5889 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -0.7355 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7916 1.3899 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 2.7703 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 3.1290 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -0.9798 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 0.5924 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 2.3724 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 2.1335 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.7260 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 -1.4246 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -0.2759 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -1.2899 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2667 0.4058 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -2.9573 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 1.5014 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -4.2949 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -1.4970 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 0.8291 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 4.1891 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7649 2.6457 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 3.0047 1.6725 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-04222010133D 42 45 0 0 0 0 0 0 0999 V2000 1.4643 -3.4187 -0.2901 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6642 0.2992 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 1.2583 -0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 1.1902 0.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.0141 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 0.8110 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -0.2147 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 1.8309 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 0.8273 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 0.1456 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 -1.2529 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 2.2264 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -1.6976 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7479 -2.3837 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 1.3118 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 0.3363 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -3.6005 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 2.6191 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.7091 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 -4.9528 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 2.9652 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5753 2.0046 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -1.1292 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -0.4589 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 1.2869 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.0248 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2629 0.3819 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0952 1.6866 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 2.7302 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 2.1296 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9519 2.5158 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 1.7849 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 3.1337 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -2.3123 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -1.5557 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 3.3964 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 -0.0337 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -5.5305 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -5.5014 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -4.9014 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 3.9810 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 2.2546 -0.1293 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 25 1 0 0 0 0 6 26 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 29 1 0 0 0 0 8 30 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 11 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 $$$$ XEO00227 Rifapentine M END $$$$ XEO00228 Nitric oxide M END $$$$ XEO00229 Temsirolimus M END $$$$ XEO00230 Calcifediol M END $$$$ XEO00231 Troleandomycin M END $$$$ XEO00232 Phenytoin -OEChem-04222009313D 31 33 0 0 0 0 0 0 0999 V2000 -0.1232 1.0446 2.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 3.8139 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 1.4870 -1.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.7126 0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 0.4648 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 -0.3745 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.3787 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 1.4069 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 2.7937 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 -1.3398 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -1.1878 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 -0.1727 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -0.3436 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 -2.1033 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -1.9559 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 -0.9363 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -1.1116 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 -1.9015 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 -1.9177 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.2719 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 3.5143 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -1.5167 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 -1.2290 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 0.5660 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 0.2728 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -2.8559 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -2.5830 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1297 -0.7798 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -1.0805 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -2.4962 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 -2.5151 -0.3730 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-04222009313D 33 34 0 1 0 0 0 0 0999 V2000 1.6753 0.9487 2.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -2.8786 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -0.9355 0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 -0.7400 0.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 0.8005 -0.1836 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4167 0.2690 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 2.3450 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 0.3866 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -1.2501 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 0.3104 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -1.7683 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2586 2.8191 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 -0.3530 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 0.7555 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -0.7282 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 0.3804 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 -0.3615 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.6218 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 0.6085 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 2.7540 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 2.7787 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -1.5860 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 -1.7036 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 -1.2774 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 2.3401 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 2.7108 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 3.8936 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.6620 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 1.3297 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -1.3060 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 0.6716 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 -0.4762 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0822 -1.2797 0.9796 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-04222009323D 41 43 0 1 0 0 0 0 0999 V2000 -0.3624 -2.7842 0.0617 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -0.4159 -0.4424 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 3.3031 0.6950 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 2.1233 1.2521 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 2.4991 -0.8468 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -3.8311 0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -2.9262 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 0.6741 0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -1.7923 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 -2.3659 1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 0.0540 0.8261 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -0.1290 -2.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -1.0292 0.8258 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5951 -1.3080 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 -0.0926 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 -0.9877 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 -1.4097 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 1.0359 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -0.2727 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1943 0.9507 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2003 0.0919 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 2.1949 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 -0.1997 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 1.3654 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4231 0.8012 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8685 2.3663 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 2.0842 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -0.8762 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 -2.6981 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 0.9880 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -1.9520 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -0.8412 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -2.3702 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 1.9954 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -1.1949 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9205 1.5966 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 0.7604 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -0.9255 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4057 0.5818 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 3.3651 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 2.8636 -0.2095 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 $$$$ XEO00235 Budesonide M END $$$$ XEO00236 Candesartan cilexetil -OEChem-04222009323D 79 84 0 1 0 0 0 0 0999 V2000 2.7308 2.3318 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 2.6908 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 3.2865 1.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 2.6116 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2953 -2.7073 0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 3.0459 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -0.3840 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 -1.2275 -0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 -3.4202 1.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -3.9552 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -4.3685 1.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -4.7169 1.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 2.3863 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 2.5815 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 1.1110 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 2.5488 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 1.0780 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7531 1.2756 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 2.8183 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 0.6818 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -0.3556 1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 3.1545 0.5758 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4352 0.1294 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 2.0402 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -1.5012 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4367 -0.5671 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2097 0.9672 -1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 2.6212 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 2.8593 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -0.7573 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -0.5724 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 4.6707 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 2.3344 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -0.9578 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 -0.9525 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 -0.7678 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -1.1593 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0875 -3.8207 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 -2.2314 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -0.2484 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 -2.3926 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5744 -5.0771 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -0.4097 -2.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 -3.1927 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 -1.4817 -2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 3.2527 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9546 1.8058 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 3.5328 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 1.0249 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 0.2349 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6538 3.4234 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 2.6198 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 0.1218 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8308 1.8651 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 1.3161 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 0.4110 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 0.5699 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 -1.1700 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 2.8396 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 0.5690 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 3.9267 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 -0.7677 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 -0.4204 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4974 2.9962 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 5.1396 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 5.0978 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 4.9612 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 -1.1055 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 -0.7524 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0152 -3.9262 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 -3.6529 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.5990 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 -3.2226 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1583 -5.9498 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6255 -4.9806 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 -5.2479 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 0.3006 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5959 -1.6065 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 -4.7967 2.6330 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-04222009323D 59 62 0 1 0 0 0 0 0999 V2000 2.5186 0.2269 2.6055 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 -3.8109 -0.8857 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 3.5110 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0646 2.2688 -2.1814 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4729 3.7123 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -0.3828 2.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 0.2276 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9458 1.5771 -1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1073 -0.5217 -1.4457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 1.6527 0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 1.1133 0.7475 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -0.8384 -0.3203 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7915 0.7438 0.4419 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -2.2163 0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -4.3419 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 0.6012 1.1125 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4081 1.6013 1.2615 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2036 2.4811 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5661 1.5982 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 0.6976 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -0.2775 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 0.5314 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 2.6334 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 0.1716 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -0.1763 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 -1.7812 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -1.0983 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 -1.5480 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6829 -3.0815 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -2.3807 -2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5236 -3.3798 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 1.2929 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 -2.2498 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 1.8532 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1152 2.3351 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9987 0.6724 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 -3.4179 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 -0.2692 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 2.0880 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -0.3533 2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -1.2698 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 1.4702 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 0.7136 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1854 1.2183 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 -1.4903 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 -0.2797 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -3.8500 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0153 -2.6004 -3.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -4.3903 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 -1.9351 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 2.3400 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6105 1.0546 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0359 2.5947 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 2.8143 -0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 1.8767 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8048 3.1309 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -5.2600 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0710 -4.1507 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6965 1.1548 -2.0194 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-04222009323D 48 49 0 1 0 0 0 0 0999 V2000 5.6865 1.6202 1.4891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 1.1166 0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 -1.8990 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 0.6111 -2.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -1.5882 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 -1.0080 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.5616 -0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7816 0.0041 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -3.7668 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 1.7991 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 2.0603 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 -1.0680 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 -0.4264 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 2.9196 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 1.3723 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -0.8402 -1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 0.4068 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.6173 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -0.0082 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 1.0249 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 0.0133 1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 0.8352 0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -0.7804 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -2.1112 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7438 -0.6068 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 -1.8198 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -2.9675 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -0.5438 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 0.3494 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -1.9839 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 -4.5083 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -4.2531 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -3.5055 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 2.1950 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 1.1280 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 2.5538 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 2.8414 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 2.5869 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 3.7965 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 3.2570 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6178 0.7465 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2926 0.7651 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5486 2.1285 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.2833 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 -1.2511 1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 0.1916 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 1.6716 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 -0.1462 2.7874 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-04222009333D 38 39 0 1 0 0 0 0 0999 V2000 5.7083 0.2573 -0.1519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 1.9860 -0.2817 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -1.6817 1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 0.4470 -0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8534 1.3785 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 1.4734 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2348 0.3991 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 -0.9551 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 0.1734 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 0.5834 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 -1.3543 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 3.3354 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 1.9849 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 0.1298 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 0.5399 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -2.6392 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 0.3130 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -2.9249 1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -3.4459 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 0.9200 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.9713 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 2.3662 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 2.1211 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 0.4851 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 0.0291 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.7416 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 -0.7187 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 3.3401 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 4.0165 0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 3.7614 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 0.9699 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 2.3212 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7441 2.6325 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.0483 -2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 0.6795 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -3.0113 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -3.5136 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -4.4507 0.0999 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 $$$$ XEO00240 Clindamycin M END $$$$ XEO00241 Cyclosporine M END $$$$ XEO00242 Diethylcarbamazine -OEChem-04222009333D 35 35 0 0 0 0 0 0 0999 V2000 -0.8974 -0.2528 -1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -0.5880 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 0.0140 0.3943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 0.1013 0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -0.0525 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -1.2993 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 0.7776 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -0.4323 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -0.2454 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 0.8146 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 1.0438 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -0.6189 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5476 2.4717 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -1.7336 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -0.9023 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 0.5914 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 -1.6139 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -2.2094 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 1.6964 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.0747 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.0262 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 0.4286 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 0.2298 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 1.1102 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1841 1.7217 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 0.8085 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 0.9537 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 0.0931 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -1.0879 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 2.7441 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 2.6076 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 3.1660 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -2.4424 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2352 -1.3537 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5627 -2.2838 1.8395 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 $$$$ XEO00243 Pimecrolimus M END $$$$ XEO00244 Ivermectin M END $$$$ XEO00245 Felodipine -OEChem-04222009343D 44 45 0 1 0 0 0 0 0999 V2000 0.4997 -2.0723 2.1072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -4.3137 0.4607 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 1.3336 0.1888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.5967 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 2.0032 2.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -1.7309 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 2.5531 -0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 0.2730 0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2730 1.6000 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 0.3593 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -0.8085 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 2.6577 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 1.4596 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 1.6780 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 3.9880 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 1.6260 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -0.7906 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.9224 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 -0.6648 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -2.9020 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 -1.6443 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -2.7629 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 1.3608 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2973 -1.6391 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 0.9557 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 0.0936 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 3.3621 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1735 4.7858 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 4.2024 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 4.0303 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 2.4660 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 0.7391 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 1.8293 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 0.1940 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -1.5360 -3.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 -3.5162 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 2.3730 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 0.6610 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 -2.5836 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 -1.7391 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7215 -1.3676 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 0.9641 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 -0.0476 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7954 1.6357 -1.1911 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-04222009483D 44 46 0 1 0 0 0 0 0999 V2000 0.8127 -0.5305 1.0470 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 1.9384 -2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1164 -1.8059 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 -0.4801 1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 2.4440 1.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1594 -3.4891 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 0.7498 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 1.9689 -0.4201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5725 2.8271 0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 1.0059 0.9417 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8293 -1.4420 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -0.6204 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2349 2.1188 0.0479 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2954 1.6814 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -2.8717 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -1.4983 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 -0.9379 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 2.1473 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 1.9144 -0.3056 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0064 0.4636 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -0.2708 -1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 -0.0926 1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -1.6066 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -1.4285 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 -2.1854 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 1.3404 1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 -0.6650 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 3.1321 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -3.4302 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -3.4212 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 -2.8963 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -2.0263 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -2.0365 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -0.5048 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 1.7159 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 2.1960 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8621 -2.0269 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 2.7374 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 3.7907 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 0.1684 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 0.4817 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -2.1915 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -1.8675 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 -3.7236 1.0227 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 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 19 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 26 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 17 1 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 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-04222009343D 61 63 0 0 0 0 0 0 0999 V2000 3.1470 0.0558 -4.0837 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 1.3631 -0.3981 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -0.9169 -1.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 1.3435 -1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 1.8834 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 0.8376 1.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -1.2547 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -2.3243 0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -0.1965 0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 2.5797 0.5136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -3.4350 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4497 -4.7719 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -3.2928 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -5.0103 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 -3.5336 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -4.8746 1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 -1.1463 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 2.2808 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 3.7187 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 4.4938 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 2.3773 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 2.8861 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 3.1019 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 3.6104 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 3.6484 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 1.2418 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 0.2599 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 -0.9365 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 0.5865 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -1.8454 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -0.3223 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.5383 -2.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -0.8695 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 -3.4107 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -4.8198 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 -5.5860 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -4.0202 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -2.2989 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -6.0133 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -4.3028 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.7251 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 -3.5034 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -5.6878 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -4.9835 2.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -2.3880 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 -0.4850 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 4.9599 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 5.3277 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 1.9020 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 2.8070 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 3.1800 -1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 4.0829 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 3.2489 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 4.2803 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 2.8498 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 1.5115 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -2.7952 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -2.2564 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 0.2111 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -1.1387 3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 -1.4029 1.8831 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-04222009353D 33 33 0 1 0 0 0 0 0999 V2000 -4.4457 -1.0032 0.4113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 -1.9114 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -0.4411 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 0.8194 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 0.7393 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 0.5935 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 0.5152 0.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6076 -0.7760 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -1.6299 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.2281 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 1.1791 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 0.1549 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 1.1057 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 1.3495 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -0.9233 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -0.2527 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 1.0242 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 1.6907 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8243 0.8896 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -1.1167 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 0.0879 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 -1.5849 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -2.4814 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 -1.9688 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -1.3895 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -0.1099 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.5855 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1208 -0.2449 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.4534 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 2.3792 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 0.9294 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 1.3895 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -1.9305 0.3782 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-04222009353D 60 64 0 0 0 0 0 0 0999 V2000 -2.8657 -2.3022 -1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -0.0407 0.9757 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 -0.1004 -0.9194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -0.3878 2.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 1.7149 1.7173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 0.5728 3.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 1.8344 2.7687 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -1.4076 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -2.4446 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 -1.7338 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6049 -3.1571 1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 -3.1341 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0232 -1.3695 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 0.5930 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 2.0239 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 0.3847 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 2.9575 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.1677 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 4.4341 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -1.0551 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 1.1916 -1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 5.3393 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -1.2567 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.9901 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -0.2342 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -0.4436 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -0.1497 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 -0.9546 -1.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 -0.3654 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -1.1702 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 0.3788 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 -0.8757 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -2.0012 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -3.1727 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9897 -1.0333 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5893 -1.7007 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 -4.1732 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 -2.5983 2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5675 -3.3306 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 -3.8867 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 2.2329 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5181 2.2054 1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 1.4424 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -0.1631 -2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6054 2.7296 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7033 2.7704 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 4.6230 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 4.6826 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -1.8814 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 2.1496 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 6.3892 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 5.1950 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 5.1365 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 -2.2181 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 1.7980 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -1.1908 -2.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2054 -0.1411 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7123 -1.5675 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 -1.0436 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 0.3576 3.9363 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-04222009353D 87 93 0 1 0 0 0 0 0999 V2000 -6.5254 -1.7467 -1.6377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.5805 -3.4460 -2.3610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 0.1500 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3570 1.3719 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -1.0299 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 1.0866 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.7866 1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.6581 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 2.8191 -0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -0.4097 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 3.9226 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4386 0.0460 -0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 3.9487 -0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5740 -0.8327 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.7239 -0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5260 0.1565 1.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3298 1.3911 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -1.9795 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 0.4737 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -1.8695 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 0.4860 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 1.7814 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7047 -0.3456 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.1812 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.8485 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -0.5963 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 -1.4873 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0790 -0.1631 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 0.0228 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -1.7804 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -0.9700 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -1.3429 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.2124 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.0380 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -1.8412 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -0.4720 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4919 -1.2808 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 0.2746 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 -2.4466 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9681 -1.1225 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 2.8424 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5337 0.5997 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4828 -2.2641 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 0.3381 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4805 1.4029 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 4.5732 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3571 -1.0616 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2846 -0.5192 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7733 2.5338 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 -0.7534 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7773 1.3538 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 2.3121 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -2.8788 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -2.1051 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.3254 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.6104 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -1.8500 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -2.7676 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.4557 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 1.4318 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 1.3474 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4100 2.2899 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 0.2760 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 1.0472 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4863 0.7220 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 0.7455 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -2.4624 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -1.9704 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 0.7938 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 0.6360 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -2.5662 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -1.8786 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 0.9208 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 -3.3375 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0366 -0.9657 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 2.0526 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 1.2732 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2869 1.8285 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9549 0.7462 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 5.5320 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 -1.7355 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7334 -1.2234 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6096 -1.0886 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0871 -0.1119 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0332 2.1542 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5012 3.1254 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 3.2028 -0.6627 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-04222009353D 64 68 0 1 0 0 0 0 0999 V2000 -2.8686 -1.9996 -1.2348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -3.9187 -1.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 0.1125 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 1.3697 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -0.7938 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 0.8158 -1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.5179 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7230 -0.3496 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 2.6276 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 4.6461 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 0.5950 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5130 0.3041 1.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3213 1.5464 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 1.5121 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -0.5619 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 0.4396 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 -1.7295 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 0.7774 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1801 -1.5201 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 0.6772 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.5879 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -1.7627 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.3994 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.7263 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0766 -0.1692 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -1.6223 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 0.3772 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 2.6426 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 3.8517 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -1.6914 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 0.3082 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -2.8012 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -1.4380 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7772 -2.6388 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 3.8986 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0049 -1.2735 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 -0.5714 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 1.6249 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 2.4656 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 1.9506 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 0.9799 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 0.6726 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.2538 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 -2.5762 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -1.9893 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 1.5383 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 1.1037 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -1.3577 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7323 -2.4185 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 1.6472 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 0.4041 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 0.5290 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -2.3806 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 1.1835 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 1.7914 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 4.1067 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -2.4968 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.0608 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 -3.7385 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2690 -1.2965 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 4.3018 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0420 -0.9498 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8549 -1.5046 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8407 -2.1650 -1.0111 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-04222010013D 43 45 0 1 0 0 0 0 0999 V2000 7.7679 -0.2564 0.2267 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 -1.8083 0.9242 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -1.2917 -1.1931 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 -2.0654 -0.0828 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4661 1.3359 0.6517 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9114 -1.3217 0.1938 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 -1.0701 -1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 0.0290 -0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -0.0016 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.1058 0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 2.4476 -1.2833 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 1.5254 0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 -1.2230 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 -1.2427 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 1.2812 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 1.1711 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 1.2894 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 1.1309 -0.9778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1250 -0.0281 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 0.6579 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 0.2566 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 0.1239 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5059 -0.7532 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2758 -1.2259 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1261 0.9958 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4310 0.5052 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 -1.7165 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 -0.8509 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -2.0943 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -1.2736 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0149 -2.0741 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -1.3357 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 1.4902 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 2.1100 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 1.6876 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 2.0072 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 0.4333 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -0.1297 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 1.4674 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 2.7875 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 3.1258 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9617 2.0530 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7577 -2.7723 -0.1317 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 11 18 1 0 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-04222009573D 50 50 0 0 0 0 0 0 0999 V2000 7.9777 1.3595 1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0170 -0.1977 -0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8986 -0.8277 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2894 -0.1446 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 1.3333 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 0.0349 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 2.0538 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.3311 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -2.2043 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -1.0618 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 -0.6273 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 2.2288 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -0.0284 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -0.6280 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -2.0586 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 0.0152 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.4843 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 0.2675 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -0.1363 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -1.5465 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 0.7688 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 0.5524 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 -0.6423 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -0.2504 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 1.4764 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2339 1.7733 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 3.0493 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8045 2.2063 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -2.0955 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -2.8651 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9368 -2.7301 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -1.6100 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -1.6520 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 -0.1192 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -1.6385 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 1.6871 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 2.8562 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 2.8974 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 0.9743 0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -2.1352 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 -2.5069 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 -2.7086 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.0467 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -1.4955 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 1.2881 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -1.6851 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -1.8275 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -2.2676 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 1.7555 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9541 1.2649 1.2192 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 $$$$ XEO00254 Tacrolimus M END $$$$ XEO00255 Rosuvastatin calcium -OEChem-04222009583D 61 62 0 1 0 0 0 0 0999 V2000 -4.4655 -2.2422 -1.0501 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -3.1721 1.7821 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 4.0649 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 1.6068 -2.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4573 -3.2480 -0.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1211 -2.6407 -1.4225 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -2.2287 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 -1.3940 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 1.0410 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4021 -1.0570 0.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -0.9764 0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 3.2135 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 1.7346 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 2.1332 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 1.1517 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 3.0452 -0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8088 1.0188 -0.9381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9633 -0.2208 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 1.9522 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 2.2330 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 3.8572 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 3.5939 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9714 0.0918 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -0.2909 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -0.9864 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6831 -0.3990 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.9720 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 -0.7391 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -1.2300 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -1.2899 -2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -2.7103 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -1.4775 2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.4630 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 3.7115 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 1.7002 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 2.7633 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 3.5528 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.4138 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 2.3325 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 1.8323 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 3.6331 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 4.9460 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 3.4886 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 4.6821 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 3.1812 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 3.2123 -1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.1308 0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 0.5634 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 4.6310 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.8853 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4945 -1.1321 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9423 0.4010 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 0.0198 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -2.1757 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 0.0099 2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 -1.9348 -3.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -0.9667 -2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -0.4365 -2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -3.4759 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -1.2878 3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 -3.0824 -1.1106 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 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 17 1 0 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 $$$$ XEO00256 Paclitaxel M END $$$$ XEO00257 Penicillamine -OEChem-04222009363D 20 19 0 1 0 0 0 0 0999 V2000 1.1897 -1.9466 0.0341 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 -1.2349 0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 0.4015 -0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2653 1.8866 0.5862 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -0.1039 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 0.4205 0.6283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1958 0.2675 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 0.4183 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 -0.1089 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 0.1378 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 1.3546 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -0.1471 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 -0.0936 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -0.0162 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 1.5042 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 0.1927 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 2.2988 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 2.1892 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -2.1006 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 -1.5688 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END $$$$ XEO00258 Primaquine -OEChem-04222009373D 40 41 0 1 0 0 0 0 0999 V2000 -2.5851 -2.8603 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -0.0521 0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 1.4442 -1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.1552 0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.1688 0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3965 -0.6686 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.1505 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -1.9312 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -0.1773 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 0.6856 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 0.9423 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -1.4537 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 0.7633 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -1.6228 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -0.5173 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 1.8931 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 3.1442 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 3.2201 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -3.9466 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -1.8381 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -1.5244 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 -0.0468 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -0.4805 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 0.9956 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 0.8551 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -2.7785 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -2.3290 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -1.2859 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 1.3339 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 -0.1403 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 -2.3059 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -0.6545 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 1.8043 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 2.2100 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 0.8513 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 4.0283 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 4.1715 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -4.0945 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -3.8378 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -4.8539 -0.9663 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-04222009373D 43 46 0 1 0 0 0 0 0999 V2000 4.9965 -1.7255 -0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 0.4643 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -0.6087 -0.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 3.0014 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 0.7976 -0.1592 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 -1.4396 0.6412 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6548 -1.4755 -0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8562 -0.0058 1.0821 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2828 -0.0620 -1.1707 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4132 0.2307 1.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 0.1681 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -0.1700 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2885 1.2163 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 0.1560 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 0.9126 0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2252 2.2973 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 0.1035 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 0.2500 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 -0.7549 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -0.4923 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 -1.4974 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -1.3660 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 -2.2127 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -2.2760 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 0.2928 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 0.1919 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -0.3391 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.2869 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 1.2089 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -0.4559 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -1.2554 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 1.8613 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 1.8191 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9946 0.3978 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.0610 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 2.8891 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 2.2591 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 0.8939 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -0.8654 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 2.5809 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 -0.3956 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 -2.1786 1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6268 -1.9455 -0.4615 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-04222010023D 57 57 0 1 0 0 0 0 0999 V2000 4.0191 -2.6709 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 1.8261 0.8402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -4.5658 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 1.3856 -2.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 1.0297 -2.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 -1.1145 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2351 0.4108 0.3557 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5621 -1.3359 -0.6598 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5821 -0.3549 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 0.7602 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4737 0.8455 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -1.6733 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2893 -2.6053 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 2.3219 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -3.1652 -0.5321 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2022 -2.9973 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -1.5717 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 3.2126 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9674 -1.3814 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 2.8553 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 0.0215 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 3.5864 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 3.2416 -1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7570 0.1601 2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 1.7787 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -1.5941 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 0.8924 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -1.1349 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 -0.7873 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 0.0090 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 0.4422 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 0.3732 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 -1.2912 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -2.9962 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 -2.7449 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 2.6969 2.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -2.7201 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -3.3058 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9797 -3.6862 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -1.3134 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -0.8629 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6332 4.2526 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 -1.5968 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7380 -2.1172 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 1.7783 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 3.1206 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -4.6742 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 0.7660 1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 0.2364 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 4.6699 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 3.3489 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.5141 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 3.8236 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 -0.5519 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4552 -0.0186 3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1750 1.1696 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 0.4414 -2.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 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 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 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 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-04222010033D 70 73 0 1 0 0 0 0 0999 V2000 -7.7386 -0.5336 -1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1896 -0.1153 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -2.0281 -1.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9595 1.6211 -0.0368 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3718 1.1049 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 0.8933 1.0505 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1489 -0.3890 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.5437 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 3.1413 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.3264 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3323 1.2273 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 1.2150 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 3.5417 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 2.7153 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 2.8188 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 0.7332 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3173 0.3329 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 -2.3108 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -0.2408 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7291 -0.8275 -0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2050 -2.8150 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -2.9081 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 0.6981 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -0.1973 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 0.2248 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 -1.6373 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8022 -0.4356 -0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1526 -2.3548 -0.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6281 -1.9578 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -2.2995 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6798 1.5935 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 1.2740 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 -0.6908 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 -1.0462 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 -1.1275 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -1.0749 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 3.7246 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 3.4601 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 0.8369 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 1.3421 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 0.1677 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 1.8241 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 4.6041 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0871 3.4412 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 3.0213 2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6264 3.0316 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 3.4275 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 3.1800 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 3.0062 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 1.1328 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -0.6986 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 -2.8801 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 -0.6390 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 -0.3237 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -2.1013 1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 -3.7321 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3488 -2.2574 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0611 -3.8881 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 1.7354 0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7817 0.4331 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 1.3146 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -0.0356 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 -0.0404 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -3.4421 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0752 -2.3891 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -2.3673 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -3.3730 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 -1.8191 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 0.8532 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -2.5008 -2.6258 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 2 27 1 0 0 0 0 2 69 1 0 0 0 0 3 28 1 0 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 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 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 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 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-04222009493D 65 67 0 1 0 0 0 0 0999 V2000 2.0839 -0.8703 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 0.4837 0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 -2.3787 -0.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 -2.4733 1.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1382 0.7137 2.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 1.4649 0.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3206 1.3659 -0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9412 0.1007 1.0606 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0709 2.7668 -1.0756 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8861 0.6396 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7012 2.1800 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2403 0.2199 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 0.7942 1.0472 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9805 1.8653 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 0.4660 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 3.5272 -1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 3.2389 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 3.6388 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1826 -0.2777 -0.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1883 -0.2964 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2749 -0.4865 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4955 -1.0899 -0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4288 -2.1296 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -0.1937 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -3.0439 -0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8818 0.3313 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -3.7395 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -4.0670 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -2.7504 -1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 2.0966 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 0.7695 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -0.2380 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 2.6217 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 -0.3512 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 1.1785 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 0.9297 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -0.6851 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 1.2528 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 2.4064 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 1.4393 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -0.0790 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 4.3477 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 3.8248 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 4.6305 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 3.7875 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 3.2103 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.2464 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 -1.1244 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 -0.6969 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.1080 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 -1.1465 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 0.4705 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 -1.2200 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4767 0.6844 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 -0.7428 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 -2.4412 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -4.3934 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -4.3774 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -2.9314 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -3.5712 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 -4.6955 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -4.7245 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -2.2535 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -3.2805 -1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -1.9971 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 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 22 1 0 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 11 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 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 0 0 0 0 9 33 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 14 2 0 0 0 0 11 17 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 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 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 0 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-04222009383D 39 40 0 0 0 0 0 0 0999 V2000 -2.6987 2.5018 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -2.1358 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 0.3515 -0.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8404 -0.9052 -0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8224 1.4185 -0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2723 -2.4149 0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3815 0.6079 -1.6816 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -0.3313 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -0.1509 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -0.1025 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 -1.2361 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 1.1031 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 1.2718 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 -1.0674 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7514 0.1866 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -1.1049 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 1.1476 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2945 0.3616 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4122 3.3649 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -2.9217 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 0.0555 -2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 0.3682 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -1.3085 2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -2.2209 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 1.9535 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 2.0000 1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -2.7382 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -3.1115 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7431 2.9157 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 3.5850 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 4.3018 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -2.3133 0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -3.3698 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 -3.7236 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4501 -0.9600 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 0.1809 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 0.7505 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 1.5430 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -0.1541 -2.2191 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-04222009383D 56 59 0 1 0 0 0 0 0999 V2000 3.1144 -0.2859 -1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 2.1443 1.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3267 1.6729 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 0.5839 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4227 -0.0344 -1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.1629 0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9976 -1.0770 -0.0738 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4048 -0.9389 0.5376 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1203 0.2887 -0.1144 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2007 -0.3456 -0.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2023 1.3572 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 0.4571 0.3689 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2481 1.5819 -0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8852 -2.2363 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 -1.8232 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -2.2201 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 0.4723 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -0.8879 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6438 -2.0894 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 1.5233 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7469 0.8977 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 0.4683 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8187 1.5076 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -1.0370 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3417 0.1333 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 -0.2757 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -1.2116 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 -0.7923 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 0.0413 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 1.1932 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 2.2693 -0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 2.3364 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -3.1835 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -2.3707 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 -1.9801 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -2.4726 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 -3.0685 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -2.4588 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 1.4674 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.4542 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.2458 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 -2.0002 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 -3.0161 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0152 1.3502 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 2.5298 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0849 0.3299 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 1.9601 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 0.7560 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -0.7647 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 2.2162 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1788 1.7970 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 2.9701 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0341 -2.0073 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -1.0838 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -0.6856 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8615 1.2578 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 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 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 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 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 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 $$$$ XEO00265 Epinephrine M END $$$$ XEO00266 Spironolactone -OEChem-04222009383D 61 65 0 1 0 0 0 0 0999 V2000 -1.5041 -2.1484 -0.7260 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 0.4473 0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8802 0.4827 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 1.3451 -1.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 -3.8329 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 0.5711 0.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1733 -0.5575 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2027 -0.1527 0.8564 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4877 -0.1828 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7349 1.1240 0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7119 1.7458 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -1.7471 0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1164 1.6124 0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3377 2.2435 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -1.5792 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -1.3059 0.8923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4877 1.0778 1.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -0.3017 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0606 0.4053 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 -0.8061 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 2.8029 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9789 2.1244 2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -0.5746 -1.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 0.1749 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 2.3907 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 0.3237 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4537 1.3734 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 -3.3438 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -3.7123 -1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.8039 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 0.1209 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 0.8183 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 1.4484 -1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 2.5733 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -2.7027 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -1.7358 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 2.7433 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.0154 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 -1.6583 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -2.3897 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -2.0742 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 0.2997 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 1.9054 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 1.4490 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 0.6491 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 -1.0719 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -0.5255 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -1.5759 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 3.5902 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 3.2776 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 1.4307 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 3.0767 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 2.2983 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 -0.1817 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 -1.6369 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 1.9651 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 3.2663 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 -0.5541 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -4.1619 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 -2.8312 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -4.4454 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 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 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 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 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 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 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 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-04222009403D 46 49 0 1 0 0 0 0 0999 V2000 -4.6386 0.7554 -1.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 0.2345 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.3876 -0.5904 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5687 -0.7806 0.1613 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0661 -0.8643 -0.1173 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7375 0.1400 -0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6102 0.4559 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6073 1.7016 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -1.9816 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 1.6968 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 -1.4017 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -2.0468 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 0.3105 -2.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1258 0.3961 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -2.1623 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 -0.8471 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 0.5812 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 1.5682 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.8862 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 1.5150 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 0.2882 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 0.9396 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.6191 1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -0.9951 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 0.5358 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 1.8701 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 2.5574 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -2.7493 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 -2.4503 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 1.7711 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 2.6144 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3021 -1.7048 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -1.8161 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 -2.9874 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -1.9109 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 0.3255 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -0.5936 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 1.1672 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.5875 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -2.8639 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5334 0.4229 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4432 2.5489 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6974 -1.8487 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 2.4390 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 1.2575 3.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5693 -0.6970 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 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 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 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 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 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 $$$$ XEO00268 Gadodiamide M END $$$$ XEO00269 Duloxetine hydrochloride M END $$$$ XEO00270 Auranofin M END $$$$ XEO00271 Telmisartan -OEChem-04222009503D 69 74 0 0 0 0 0 0 0999 V2000 4.9082 -1.3762 3.0809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.0954 1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 2.5464 -0.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 3.8619 0.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 -1.7469 0.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -0.4894 -0.7073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 2.0079 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 3.6515 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 2.8468 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 2.0338 -1.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 4.4797 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 0.6347 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 0.8930 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 2.5724 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 1.4583 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 -0.5049 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.0430 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 5.9896 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 3.4230 2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -2.5861 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4215 -1.7777 -0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -0.3046 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 1.4901 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 6.3948 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -2.1207 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6768 -0.7844 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -1.2225 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 0.5720 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -3.9415 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5372 -2.3381 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7045 -1.7365 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9975 -4.4828 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8112 -3.6970 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -2.0681 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 -2.3302 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 -2.9894 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -3.2514 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7017 -3.5809 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -1.4743 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 2.8555 -2.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 1.5573 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 4.2676 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 4.2776 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 0.2641 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 1.2356 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 6.2824 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 6.5426 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 4.2582 3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 2.8288 3.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 3.8406 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 -0.6664 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 2.5356 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 6.0964 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 5.9468 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0337 7.4821 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -1.5275 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -3.1809 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -1.9198 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -2.2766 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 0.9297 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 -4.5597 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1756 -1.7360 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -5.5351 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6705 -4.1462 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 -2.0863 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 -3.2798 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0449 -3.7127 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4761 -4.3008 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 -0.9765 3.8092 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 $$$$ XEO00272 Rifaximin M END $$$$ XEO00273 Histamine -OEChem-04222009303D 17 17 0 0 0 0 0 0 0999 V2000 -1.1204 1.1144 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -0.0416 -0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -0.8021 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 0.4470 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 0.1410 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -0.3296 -0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -1.0254 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3252 0.4962 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 1.5246 0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 0.1864 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -0.0699 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 -1.4087 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 2.1052 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -2.0205 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 1.0450 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 -0.2756 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 0.9604 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO00274 Nilotinib hydrochloride M END $$$$ XEO00275 Abiraterone acetate -OEChem-04222010073D 62 66 0 1 0 0 0 0 0999 V2000 -6.2305 0.9697 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8913 -0.9917 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4207 1.8325 0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 0.3465 -0.0728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0126 -1.0234 0.4671 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4370 -1.2303 0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4047 -0.1284 0.5281 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9960 0.6428 0.3995 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4828 1.5060 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 1.1714 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 -2.1546 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -2.5411 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 -0.6040 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 1.7917 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.7806 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 -1.8328 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 0.0255 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 1.0692 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -2.1220 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -0.4056 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 2.0079 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8469 0.7202 -0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9723 -0.0792 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -0.6097 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 1.1380 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0676 -0.0876 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0798 0.0753 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 1.2816 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2607 0.0125 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5502 0.2407 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 -1.0332 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 -1.1777 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.8188 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 2.3825 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 1.0864 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 2.0180 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -3.0600 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -2.3982 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8259 -3.3437 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -2.8628 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 1.5800 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 2.7373 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -2.6755 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 -0.8835 2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 0.8361 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 0.2578 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 0.3356 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 2.0364 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 1.1825 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -2.8408 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -1.3415 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 -0.1863 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 2.3942 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 2.7855 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 0.4394 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7211 -1.5505 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 1.6224 1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 -0.3207 -2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1948 1.8554 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8069 0.9357 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9389 -0.0169 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9263 -0.8358 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 26 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 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 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 $$$$ XEO00276 Amiloride hydrochloride M END $$$$ XEO00277 Amiodarone hydrochloride M END $$$$ XEO00278 Beclomethasone dipropionate -OEChem-04222009463D 73 76 0 1 0 0 0 0 0999 V2000 2.4727 -0.0273 -1.7756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 1.0034 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -2.0654 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 1.2519 1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -1.1066 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 2.3770 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -1.0260 -2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -3.3324 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.3474 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6484 1.4000 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0731 0.9508 0.8084 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4535 -0.3841 0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7120 1.1246 0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0900 2.6768 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 -0.9377 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 2.6200 0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3299 -1.4661 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9302 -0.8460 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1026 2.0730 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 0.0262 2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 1.6292 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 0.3370 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 0.5639 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 3.2499 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -1.2582 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 -2.0738 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 0.2702 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -0.8844 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 -2.1415 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 1.6880 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3146 -0.9714 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 1.4580 -3.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 2.1739 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -2.3899 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 -2.4585 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0602 -3.8518 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 1.5772 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 0.7542 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 3.5740 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 2.6973 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -0.7603 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -1.7363 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 3.2522 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -2.2833 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 2.9384 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 2.4275 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 0.8538 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -0.8416 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -0.2009 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 2.4341 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 1.5008 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 3.4687 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 2.6632 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 4.2248 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -1.3194 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -2.2485 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -0.5523 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -2.9708 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 -2.7748 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 1.1254 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -1.1502 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -1.5148 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 -3.0515 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 0.3816 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.8206 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2523 1.8283 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 1.9872 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 3.2554 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 -1.7508 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 -2.1625 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1531 -3.8690 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 -4.1740 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7427 -4.5826 0.4338 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 30 1 0 0 0 0 3 17 1 0 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 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 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 0 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 0 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 $$$$ XEO00279 Cerivastatin sodium M END $$$$ XEO00280 Chlorpromazine hydrochloride M END $$$$ XEO00281 Choline C-11 -OEChem-04222009583D 21 20 0 0 0 0 0 0 0999 V2000 2.8438 -0.2447 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -0.0256 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4860 -0.6925 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 0.8116 -1.2653 C -1 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -1.0928 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 0.8711 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 0.3730 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -1.2977 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -1.3696 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 0.2022 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 1.1084 -1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 1.7160 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -1.6856 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -0.6003 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -1.7236 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7933 0.2953 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 1.7559 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 1.1937 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 0.9794 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 1.0391 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -0.7787 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M CHG 1 2 1 M ISO 1 4 11 M END $$$$ XEO00282 Cinacalcet hydrochloride M END $$$$ XEO00283 Citalopram hydrobromide M END $$$$ XEO00284 Clobetasol propionate -OEChem-04222009483D 64 67 0 1 0 0 0 0 0999 V2000 -5.1988 1.0114 2.6487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -1.1253 0.3374 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 -1.0606 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 2.1227 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 1.4386 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 -1.2315 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5310 -2.1873 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 0.8658 0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2764 0.2343 -1.0691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1947 0.6781 -1.0651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8527 0.2582 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5167 0.2790 -0.2697 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1238 0.5055 -2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 0.4067 1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.2175 -1.8295 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0180 0.7351 1.5209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3961 0.5928 0.3343 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9434 0.0596 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 2.4175 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 0.3746 -2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -0.0318 -0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 0.9570 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 1.1477 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 2.1057 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 0.0382 1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 -0.9237 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 0.9999 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -0.8511 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7945 -1.6991 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -1.3840 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 -3.0888 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0245 -3.8629 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 -0.8600 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 1.7651 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 1.5390 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -0.1519 -3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -0.6777 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 0.8805 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -0.8012 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 0.2015 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 0.4358 -3.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 -1.0293 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 2.7835 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 2.8427 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 2.8741 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 1.4455 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 -0.1425 -3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 0.8079 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 2.1902 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 1.1401 -3.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 2.5788 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 2.2843 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 2.6563 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 0.4128 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 2.2171 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -1.3532 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 1.9047 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 0.1154 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -1.1930 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 -3.6255 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -3.0005 1.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -3.9725 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9558 -4.8626 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8827 -3.3500 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 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 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 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 0 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 0 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 $$$$ XEO00285 Clomipramine hydrochloride M END $$$$ XEO00286 Deferoxamine mesylate M END $$$$ XEO00287 Delavirdine mesylate M END $$$$ XEO00288 Diltiazem hydrochloride M END $$$$ XEO00289 Donepezil hydrochloride M END $$$$ XEO00290 Dopamine hydrochloride M END $$$$ XEO00291 Dorzolamide hydrochloride M END $$$$ XEO00292 Doxorubicin hydrochloride M END $$$$ XEO00293 Econazole nitrate M END $$$$ XEO00294 Flecainide acetate M END $$$$ XEO00295 Fluphenazine hydrochloride M END $$$$ XEO00296 Flurbiprofen sodium M END $$$$ XEO00297 Fluticasone furoate -OEChem-04222010083D 66 70 0 1 0 0 0 0 0999 V2000 3.3263 2.2016 -1.2388 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -0.6361 -0.8261 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -1.4897 2.6041 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 3.8462 -2.3516 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -0.3940 -0.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 2.9398 -0.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0625 1.9241 1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -0.4969 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5196 -1.9259 -1.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 -3.1412 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.2591 0.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1212 0.1741 1.1817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6262 0.4852 1.2213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1615 0.6043 -0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1366 0.6376 0.6630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6208 -0.0579 2.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.3627 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 0.1262 2.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3081 1.5890 -1.1035 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7279 0.8052 -0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3760 -0.6116 1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 2.6455 1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -0.4280 1.9539 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3645 -0.3206 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -1.1431 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 1.5955 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 2.1561 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 0.7686 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -1.1924 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 -0.0990 -2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -1.0325 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6925 -1.1346 -1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 3.2853 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5434 -2.4197 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -3.1110 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -4.4022 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 -4.3696 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.7656 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 1.4296 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -1.0515 2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 0.6780 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 0.4431 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6941 2.1933 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 0.8918 2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 1.4388 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -1.6031 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.6234 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 2.9849 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 3.4165 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 2.6517 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 0.4657 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -1.4335 3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -1.0012 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -2.0102 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0341 2.9936 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 2.4031 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 2.1417 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 1.5250 -2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 3.2932 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 -1.9841 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 -0.0580 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 4.0926 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 2.7210 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.7638 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 -5.2505 -1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 -5.0977 -0.9925 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 2 14 1 0 0 0 0 3 23 1 0 0 0 0 4 33 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 19 1 0 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 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 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 0 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 0 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 $$$$ XEO00298 Galantamine hydrobromide M END $$$$ XEO00299 Heparin sodium M END $$$$ XEO00300 Imipramine hydrochloride M END $$$$ XEO00301 Irinotecan hydrochloride M END $$$$ XEO00302 Ketamine hydrochloride M END $$$$ XEO00303 Ketorolac tromethamine M END $$$$ XEO00304 Lapatinib ditosylate M END $$$$ XEO00305 Levamisole hydrochloride M END $$$$ XEO00306 Mecamylamine hydrochloride M END $$$$ XEO00307 Metoclopramide hydrochloride M END $$$$ XEO00308 Miconazole nitrate M END $$$$ XEO00309 Moricizine hydrochloride M END $$$$ XEO00310 Nelfinavir mesylate M END $$$$ XEO00311 Nicardipine hydrochloride M END $$$$ XEO00312 Nicotine polacrilex -OEChem-04222009523D 26 27 0 1 0 0 0 0 0999 V2000 -1.7023 -0.7962 -0.0339 N 0 0 1 0 0 0 0 0 0 0 0 0 2.2968 -0.7091 1.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.3095 -0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4955 1.5824 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 1.0984 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -0.2382 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 0.1544 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -1.9503 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 0.7025 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -0.5357 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 0.5451 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -0.1627 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 0.3665 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 2.2456 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 2.1528 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 0.9650 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.8029 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -0.8662 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -0.0880 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -2.7460 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -2.3668 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 -1.7036 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 1.2544 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.9778 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 0.9638 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -0.3134 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ XEO00313 Nortriptyline hydrochloride M END $$$$ XEO00314 Orphenadrine hydrochloride M END $$$$ XEO00315 Oxiconazole nitrate M END $$$$ XEO00316 Paroxetine hydrochloride M END $$$$ XEO00317 Pentamidine isethionate M END $$$$ XEO00318 Phenelzine sulfate M END $$$$ XEO00319 Pioglitazone hydrochloride M END $$$$ XEO00320 Rasagiline mesylate M END $$$$ XEO00321 Rivastigmine tartrate M END $$$$ XEO00322 Saquinavir mesylate M END $$$$ XEO00323 Selegiline hydrochloride M END $$$$ XEO00324 Selenomethionine Se-75 M END $$$$ XEO00325 Sorafenib tosylate M END $$$$ XEO00326 Sotalol hydrochloride M END $$$$ XEO00327 Sulfisoxazole acetyl -OEChem-04222009413D 36 37 0 0 0 0 0 0 0999 V2000 -0.3297 -1.0048 1.2641 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 1.3039 -0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 -0.1602 2.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.3974 1.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -3.0020 -1.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -0.9715 -0.0922 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 2.1878 -0.8449 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 1.7265 -0.8775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 0.1938 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -0.2031 0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.2781 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 1.5533 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8132 -2.0092 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 -0.9463 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 1.1807 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 -0.7085 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -0.3056 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 1.8213 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0124 1.0781 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 2.2134 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -1.8284 -2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -2.0240 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 1.7816 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 -0.7207 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -0.4642 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -1.7229 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 -0.8954 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 2.9003 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 1.7117 -0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 3.2650 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 2.1809 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -1.8283 -1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 -2.6635 -2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -0.9042 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 1.1889 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 2.7300 -0.7930 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 $$$$ XEO00328 Tacrine hydrochloride M END $$$$ XEO00329 Terbinafine hydrochloride M END $$$$ XEO00330 Thioridazine hydrochloride M END $$$$ XEO00331 Ticlopidine hydrochloride M END $$$$ XEO00332 Trientine hydrochloride M END $$$$ XEO00333 Trovafloxacin mesylate M END $$$$ XEO00334 Cisplatin M END $$$$ XEO00335 Cosyntropin M END $$$$ XEO00336 Abacavir -OEChem-04222009573D 39 42 0 1 0 0 0 0 0999 V2000 -5.5208 -1.9568 0.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6036 0.4463 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 1.5287 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 2.3132 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -1.3012 0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -0.8550 -0.0742 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -3.0399 -0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -0.4575 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -0.9827 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 0.0021 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 1.5316 -0.1271 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0446 0.7346 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2389 0.0473 0.2941 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8259 0.8937 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 0.0824 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 0.0200 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 0.4348 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 0.9426 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4643 -1.3656 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 2.6327 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6817 -1.6515 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6955 -1.1314 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0256 -0.6347 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -2.0102 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -0.3624 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2479 1.0101 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 2.5805 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 1.4055 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 0.0032 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 0.6382 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.4492 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 1.0927 -2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 -0.4444 -1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 -1.3479 1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -1.9877 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 3.6390 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 -2.8540 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 -3.6885 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -3.3661 -0.2008 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 3 11 1 0 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 0 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-04222009323D 44 46 0 0 0 0 0 0 0999 V2000 2.9255 -2.2076 -0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 0.8302 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 1.0834 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -0.2046 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.1607 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.8189 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -0.6335 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 1.1871 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -1.1310 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.8064 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -0.5987 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 3.1390 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -1.5144 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 1.8854 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -1.9499 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -1.4823 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.8236 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 -1.9393 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 3.1981 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -3.3271 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -1.0103 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 0.4715 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.7845 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.6791 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 0.1451 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 -2.1774 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.7073 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 0.1291 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.2408 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 3.6448 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -1.8748 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 1.4238 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -1.6988 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -2.8521 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -1.8028 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 4.8465 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -2.6188 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 3.7338 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 -4.2337 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -3.1198 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 -3.5570 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -1.2456 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.6031 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -0.2228 -1.2910 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-04222009323D 53 54 0 1 0 0 0 0 0999 V2000 -2.9012 -2.3251 1.3735 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 1.1360 -0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -1.3638 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 1.1916 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -1.3126 2.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 1.6957 -1.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 2.4185 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7751 0.9953 -1.1802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 0.1049 0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3030 0.2284 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 1.4139 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 1.3492 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 2.4836 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -0.9886 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 1.5578 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -0.9028 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 3.7940 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 1.4569 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 -2.1207 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -0.8515 -1.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -3.1154 -1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -1.8463 -2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.9782 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 1.3126 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -2.4738 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 0.8180 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 1.1965 1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -2.8743 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -0.0979 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 3.2363 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 2.6178 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 1.0048 1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 3.9260 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 3.8830 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 4.6253 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 0.0172 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -4.0035 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -1.7399 -3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -3.7527 -3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 0.7445 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 2.3754 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -3.3147 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -2.1864 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 1.3640 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 -0.2383 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 2.1829 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6295 0.4245 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 0.9736 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 -3.1362 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -2.0405 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -3.7288 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 0.4597 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 0.6118 -1.9978 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 $$$$ XEO00339 Arsenic trioxide M END $$$$ XEO00340 Atorvastatin -OEChem-04222009493D 76 79 0 1 0 0 0 0 0999 V2000 4.2325 4.8495 -0.2414 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -2.4373 3.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 -0.9362 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0484 -0.0236 1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9513 -3.8220 -3.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 -1.5960 -3.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 0.0758 1.5166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -1.1575 -0.3628 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -0.6250 1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -0.3344 2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 1.2100 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -1.9004 2.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -1.2165 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 0.0728 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 1.2338 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 -1.7120 1.8781 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5791 -2.6487 0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 2.1553 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 -3.0999 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -1.8320 3.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7591 2.2833 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -2.1044 -0.3741 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1792 -0.3427 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 -3.1249 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 2.0028 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 3.2178 1.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 3.4003 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 2.1847 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 2.9131 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 4.1280 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 4.4186 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 3.2032 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 3.9758 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6784 -1.7492 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8309 -2.7456 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 4.3200 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8255 -1.5489 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 -2.5312 -1.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0333 -2.1307 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9471 -3.1129 -2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0940 -2.9125 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 0.5731 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -0.8002 3.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -2.1843 2.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8521 -2.0869 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -0.6643 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3434 -0.8508 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4691 -2.9413 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -3.5780 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -3.1286 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -4.0399 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 -3.0713 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -2.7437 4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -0.9798 4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -1.7380 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -1.8000 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -3.2027 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 -4.1061 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 1.1817 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 3.3503 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -2.6972 3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 3.4925 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 1.3204 -2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 -1.3612 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6513 2.7948 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 4.9554 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 -0.2436 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 5.2883 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 3.1265 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 5.1128 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 -0.9592 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 -2.6952 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -3.5647 -4.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9272 -1.9757 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 -3.7218 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0344 -3.3656 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 16 1 0 0 0 0 2 61 1 0 0 0 0 3 22 1 0 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 $$$$ XEO00341 Bleomycin M END $$$$ XEO00342 Bupivacaine -OEChem-04222009323D 49 50 0 1 0 0 0 0 0999 V2000 -0.0084 0.0139 1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 0.5416 0.1259 N 0 0 1 0 0 0 0 0 0 0 0 0 1.2097 0.4589 -0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 1.1382 -0.3928 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9730 2.6364 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 1.2544 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 3.3965 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 2.7426 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.8810 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.4673 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -1.4707 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 -2.9478 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -0.0823 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -3.5514 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 0.7182 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.4039 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 0.1851 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -1.9372 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 2.1440 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -2.2802 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 -1.1427 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 0.9959 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 3.0647 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 2.7882 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 0.9055 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 1.1293 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 3.3988 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 4.4415 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 2.8730 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 3.2421 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -1.4591 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -1.0171 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -0.9925 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -1.3553 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -3.5080 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8965 -3.0603 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 0.9933 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1905 -4.6085 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 -3.4824 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0064 -3.0384 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 0.7894 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -2.9699 -0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 2.2038 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 2.6446 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 2.7062 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -2.4625 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.8180 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -3.2542 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9704 -1.5580 0.4916 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-04222009593D 75 81 0 1 0 0 0 0 0999 V2000 0.2206 2.8253 1.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6302 2.2556 0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 0.6756 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 5.0125 0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -2.1213 -0.1002 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2081 -0.2829 -0.7128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6791 0.4885 0.5431 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6335 1.3692 0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3656 1.4844 1.0682 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1341 -0.1118 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0668 -1.0832 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 -1.1310 -1.1621 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2871 0.6873 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 1.7038 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -0.4487 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 1.4232 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.2153 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -0.3418 -0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1841 -1.5072 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 1.1183 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 2.7072 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 -3.1778 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -1.7467 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -4.2636 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -0.0933 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 2.1443 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 3.7398 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -5.4044 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -4.3696 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 1.9718 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 3.4415 -0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 -2.2569 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 -2.8119 -1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 -1.6808 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5887 1.2468 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.3604 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -1.8555 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 -1.6281 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -1.6849 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 0.1163 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 1.2427 -2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 2.6761 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 1.9761 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -0.9638 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.1278 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 0.0015 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -0.7364 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -1.0630 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 -2.2505 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -3.6534 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -2.7917 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -4.5040 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -0.5909 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 0.9394 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -0.5049 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 1.9683 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 1.5199 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -5.4177 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 -6.3838 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -4.6524 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -3.6950 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 2.3606 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 0.9435 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 2.5574 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 4.2339 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -3.1642 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -2.5348 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -1.5205 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -3.0906 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2611 -3.7475 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 -2.5547 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1271 -2.6721 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0731 -1.0353 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 -1.3008 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 5.0163 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 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 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 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 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 17 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 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 $$$$ XEO00344 Caspofungin M END $$$$ XEO00345 Cefepime -OEChem-04222010053D 56 59 0 1 0 0 0 0 0999 V2000 -0.6787 0.5559 -1.8131 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 -3.3202 0.9038 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 1.3076 2.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -1.2293 2.7547 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2148 0.6124 2.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 1.8233 1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 2.3569 -1.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2799 -0.2863 -0.5523 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9642 1.0462 0.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 1.2956 -0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 0.9922 -1.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -1.7238 -0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 -3.9642 -0.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5715 -0.9733 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 -0.3995 -2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -0.9886 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 -1.7321 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7175 -0.8239 -2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 1.1730 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -0.1449 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 1.7454 -0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7297 2.0361 0.1802 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0628 0.2698 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 0.1291 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1153 1.4442 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -0.1603 2.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 1.2721 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1498 0.4447 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.9857 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -1.6778 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -2.9679 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 2.8733 -2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2812 -0.1944 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3602 -1.6212 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 -1.1918 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 0.5582 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 -1.2117 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 -1.9535 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5696 -2.6964 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1586 -1.9229 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3818 0.0480 -2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 -1.3295 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 1.2125 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 1.7181 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.6331 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 2.6392 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 3.1078 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 0.9515 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5764 -0.7699 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8284 0.7743 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 -1.3228 1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 2.7581 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 2.3646 -3.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 3.9379 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9495 -4.9130 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7495 -3.7992 -1.4069 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 10 22 1 0 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 0 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-04222010063D 38 40 0 1 0 0 0 0 0999 V2000 -1.7741 0.9202 -2.4039 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -3.2925 0.2094 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 0.2049 2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -0.7261 1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 1.3029 2.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -2.4433 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 2.8175 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7221 0.4553 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 1.2688 -0.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 1.4984 -0.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 -1.1715 -0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 -3.2200 -0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 1.5572 -0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1237 1.7214 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9258 0.6862 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -0.4087 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 0.2620 -2.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -0.5017 -1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 1.1097 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 -1.3205 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 0.6368 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -0.7918 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 -1.7678 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -2.4855 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 3.6883 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 2.3971 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 2.7185 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4437 1.0617 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 -0.4065 -3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 1.0855 -3.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 -1.2008 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -1.3080 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -1.6945 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -2.7830 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0856 -4.2345 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 3.5168 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 3.5412 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 4.7194 -0.3341 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 9 14 1 0 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 0 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-04222010053D 54 57 0 1 0 0 0 0 0999 V2000 -0.7324 1.0326 2.2326 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2959 -0.7458 0.3114 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 -3.5773 -1.5035 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8066 2.1402 -2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 2.8401 -2.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 0.6038 -2.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 1.5169 -1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 1.1527 1.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 -1.1975 2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0038 -1.2353 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 2.0233 -0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3116 1.1909 0.5787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 -0.6546 -0.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 -0.1814 1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -1.0374 1.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0735 -0.8465 -0.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5613 -2.7412 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5578 -5.0737 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 2.3698 1.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4214 2.3249 0.3326 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5781 2.1827 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 1.6740 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 1.3380 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 1.2227 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 1.0180 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 1.6139 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4067 0.9130 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 -0.3026 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -0.8235 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 -1.6414 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 -1.8959 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 -0.4143 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 -1.1012 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 -1.0663 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 -3.8160 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 1.1946 2.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 3.3702 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 3.2750 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 0.3463 2.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 2.1079 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 0.5744 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 1.3126 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 1.5847 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 2.8459 -3.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 -1.2087 -1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5153 -0.8095 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 0.5317 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.2266 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 -0.3450 -3.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3233 0.8267 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1620 0.5983 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5548 2.2328 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 -5.2588 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 -5.8775 -0.6983 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 12 20 1 0 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 0 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-04222009323D 52 54 0 1 0 0 0 0 0999 V2000 -6.1023 3.8582 0.7111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 0.5466 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0535 -0.6711 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 1.0655 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -0.0114 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 0.7615 -0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 1.3632 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 -0.9592 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 1.7092 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -0.6137 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 -0.3409 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3732 1.0908 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 0.7240 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 -1.7336 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 0.1806 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 0.5994 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 1.7824 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -2.4274 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -2.2617 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 1.5751 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 2.7583 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7597 -3.7043 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -3.5386 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9351 2.6546 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -4.2598 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7433 -0.2839 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0575 0.1362 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 2.1006 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 1.5154 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 -1.9951 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 -0.9445 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 2.7248 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 1.7150 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -0.7641 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -1.3445 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -0.3571 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 2.1283 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 1.0262 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.8682 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 0.2775 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6489 -0.2075 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 1.8689 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -2.0026 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -1.7181 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 1.4845 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 3.5921 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 -4.2656 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 -3.9690 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -5.2534 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8076 -0.1833 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 -1.3242 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9240 -0.4190 0.1715 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-04222009333D 42 45 0 0 0 0 0 0 0999 V2000 -2.2164 2.7826 0.3610 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 2.5240 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 1.4595 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -0.2899 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -1.3112 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 0.1877 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -0.5181 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -2.7265 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -3.7953 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -3.4159 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -0.2889 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -0.9817 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 1.0479 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -0.5519 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 0.4786 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 0.8291 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -1.1171 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 0.2493 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 1.3744 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 0.8278 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -1.0498 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 2.0797 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 1.7904 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.4153 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -2.9710 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -3.5196 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 -4.7488 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -4.1162 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -2.9133 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -1.8387 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 -1.5547 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 0.2839 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 1.8648 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -1.4308 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.8755 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 1.5043 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 1.2092 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 -2.0558 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 -0.4304 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 3.1098 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 -0.4802 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 1.6030 0.7045 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-04222009333D 61 63 0 1 0 0 0 0 0999 V2000 -7.5152 2.3148 -1.0986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8673 -1.6697 -1.2843 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -2.1131 0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 1.4962 1.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -0.8943 -2.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -1.8301 1.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 1.2861 0.0473 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0194 -0.3146 -0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9989 0.7112 1.4421 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -0.5519 -1.2327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3032 -1.0084 -0.1821 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1976 0.7084 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 0.1231 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 1.7915 -0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 2.3441 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 1.9818 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -0.5099 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 1.8175 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -3.3185 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -0.1964 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -0.8685 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 0.7840 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 0.7075 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9551 -0.5603 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 1.0924 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8105 0.4202 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2247 0.7607 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 -0.1486 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 -2.4642 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -0.0420 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 -0.9513 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9811 -0.8979 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -1.3299 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -1.3122 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 1.1137 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 0.4473 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 0.3902 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -0.2813 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 2.1747 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 2.6274 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 3.2861 0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 2.5409 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 0.0579 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 2.7863 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.0879 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 1.0176 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 2.7499 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -3.3039 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 -4.1392 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -3.5143 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0465 1.3077 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 -1.0485 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 1.4341 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8982 -0.1945 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6306 1.4185 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2203 0.2134 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 -3.1980 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2984 -3.0210 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -1.7544 3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2253 0.0034 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5368 -1.6182 1.3106 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-04222009473D 67 71 0 1 0 0 0 0 0999 V2000 2.2517 0.7313 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.2284 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -1.6787 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 3.3192 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 1.5169 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -3.4227 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -3.5777 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 2.0391 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -2.7393 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 2.7178 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 4.2360 1.9354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -0.1993 -1.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6223 -2.3404 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6925 -1.3827 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -2.8957 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.6091 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -1.8594 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 1.6822 -0.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0183 3.0196 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 2.9280 1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1209 2.3859 1.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0964 1.0596 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7078 0.3005 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -3.4765 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -2.1871 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -0.0318 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -1.2766 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 0.5151 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -4.4831 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 0.9419 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -1.6458 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 0.5723 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 -0.6767 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 1.4826 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -1.0158 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7934 1.1407 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0331 -0.1058 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 3.7871 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 0.2486 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -1.9297 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -1.0269 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 -3.3350 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -3.6846 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 1.8807 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 3.3136 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 3.7903 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 2.2380 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 2.2426 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 0.3148 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 -2.1869 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4297 -0.4725 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0541 1.1474 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 0.4165 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 4.6000 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 4.9000 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -4.0053 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -5.0036 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -5.2300 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 3.0709 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 1.7673 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -4.0666 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1999 -1.9812 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 1.8406 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0353 -0.3696 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 4.0859 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 4.6380 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 3.5085 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 50 1 0 0 0 0 4 21 1 0 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 11 20 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 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 0 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-04222009333D 30 31 0 0 0 0 0 0 0999 V2000 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -3.7011 -0.5102 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-04222009333D 40 41 0 0 0 0 0 0 0999 V2000 1.1059 -0.1835 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -0.6273 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -0.0764 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.2595 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -1.2529 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.8427 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 0.6689 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 1.8446 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -1.6643 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 1.8642 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -1.8847 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -0.7539 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -0.7967 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 3.0751 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.7463 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 3.0948 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.9666 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 3.7001 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -3.3973 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.1197 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.8477 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 0.8350 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 0.7173 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 1.4950 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 1.3713 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -1.1692 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.4017 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -1.5596 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.9029 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 0.1055 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -1.6502 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -1.7900 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -0.0449 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -0.7282 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 3.5470 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -3.0824 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 3.5781 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -3.4723 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 4.6575 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -4.2395 -0.6666 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-04222009593D 42 44 0 0 0 0 0 0 0999 V2000 -1.3349 1.4210 -1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -1.1217 -0.4958 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.3814 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -0.9491 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.0671 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 -0.2761 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -0.7284 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -1.1992 0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 -1.6059 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 1.0944 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 1.9223 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -2.1775 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 -0.8591 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 1.6138 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 3.2816 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -2.7423 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 -2.0842 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 2.9790 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 3.8095 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -1.9345 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -1.1291 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -0.7909 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 0.2945 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -2.2733 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 -2.6534 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -1.5705 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 1.1381 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.8615 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 -2.7136 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 -0.3468 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 0.9989 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 3.9303 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -3.6905 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 -2.5141 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 3.3946 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8202 4.8685 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 -2.9802 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -1.5350 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 -1.9099 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0029 -0.9236 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7584 -2.0914 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -0.3288 1.4812 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 $$$$ XEO00355 Edrophonium -OEChem-04222009343D 28 28 0 0 0 0 0 0 0999 V2000 -2.8476 -1.6725 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 0.1678 -0.3146 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1128 -1.2579 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 0.3241 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 1.1030 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 0.5116 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -1.6157 1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -0.7632 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.5380 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -0.6197 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 1.6817 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 0.6028 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -1.9513 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -1.2773 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 1.0445 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 0.8044 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 2.1254 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 1.5348 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 0.4362 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -0.1967 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -2.6779 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -1.0762 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -1.4775 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -1.7188 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 2.4150 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 2.6355 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 0.7282 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 -1.3958 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M CHG 1 2 1 M END $$$$ XEO00356 Enalapril -OEChem-04222010053D 55 56 0 1 0 0 0 0 0999 V2000 -1.4521 -1.8773 -0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -2.7213 1.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -1.9835 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 1.8301 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 2.3888 -1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -0.1865 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.3737 -1.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5811 -0.6733 1.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3860 0.5019 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 1.2547 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 1.0858 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -0.8014 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -0.0689 -1.9189 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4593 -1.8399 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.0526 -0.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2212 -0.2856 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.5230 -3.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 0.1041 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 1.5565 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -0.2982 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -1.5422 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 0.5818 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 3.2158 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 -1.9147 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7320 0.2092 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -1.0392 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 3.3475 2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -0.9932 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 0.2009 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 1.1408 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 2.3048 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6944 0.7818 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 1.8814 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 1.0810 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 1.0103 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -0.4313 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.0682 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -1.3669 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 0.1976 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 -1.5988 -3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1243 -0.3403 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.0025 -4.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 1.1875 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -0.3492 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -3.4924 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -2.2321 1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0967 1.5551 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 3.6407 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 3.7484 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -2.8869 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4778 0.8906 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1644 -1.3294 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 2.8736 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 2.8466 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 4.3993 2.2489 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 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 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 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-04222009453D 38 37 0 1 0 0 0 0 0999 V2000 5.4428 0.6296 -0.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 0.6286 0.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 0.5226 -0.5436 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 0.5225 0.5384 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 0.5160 0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0498 0.5165 -0.1814 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6581 0.5290 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 0.5341 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1645 -0.7227 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -0.7210 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 0.5669 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 0.5653 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 -2.0440 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -2.0434 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 1.4072 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 1.4078 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 1.4083 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -0.3654 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 -0.3549 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 1.4195 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 1.3427 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.3390 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -0.6853 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -0.7161 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -0.7132 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -0.6833 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 1.4623 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2107 -0.2967 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 1.4597 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2057 -0.2993 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 -2.1465 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -2.8749 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -2.1688 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -2.1468 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1405 -2.8733 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9508 -2.1693 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 1.4256 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 1.4257 -0.3984 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 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 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-04222009343D 40 41 0 1 0 0 0 0 0999 V2000 -5.2489 -0.7521 -0.5604 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 -0.2326 1.5144 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 1.3340 0.0532 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 0.5594 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 3.4020 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 0.2582 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0921 1.1338 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -1.2259 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 2.6305 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.8912 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -1.8928 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 0.4627 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -3.2615 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -3.2630 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.4234 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 1.2454 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 0.2602 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 -3.9473 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 4.8307 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -0.5240 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 1.1448 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 0.1523 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 0.4993 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 0.8655 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 0.9177 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 2.9008 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 2.8564 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.3792 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -1.3685 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 3.1621 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -3.7935 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -3.7970 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -1.0365 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.9537 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -5.0139 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 5.3862 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 5.1294 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 5.1274 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 -1.2181 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 1.7624 1.4690 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-04222009583D 56 58 0 1 0 0 0 0 0999 V2000 -3.5484 -3.5223 0.2903 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 4.5411 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2713 1.6400 1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -0.8953 -1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -0.2964 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 0.8675 0.2167 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 2.1973 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 0.5191 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 -0.2516 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 -0.8177 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -1.3294 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 1.5473 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 2.7035 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 2.2749 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 -1.5163 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -0.3911 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -2.6099 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 3.3089 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5524 2.9799 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 2.2444 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1227 1.6286 -0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3615 -1.6707 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5015 -2.7645 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -2.0583 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -1.6507 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 1.2860 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -2.7362 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -2.3286 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -2.8713 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0373 -0.0282 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 2.8920 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 1.7450 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 3.7690 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 2.5951 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 2.1958 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 1.8617 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 3.3212 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 1.7513 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 0.4307 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -3.4730 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 3.4305 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 3.7871 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 3.0020 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 2.0491 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.8224 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -1.8141 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -3.7498 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 -1.9617 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -1.2323 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2124 2.0529 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 1.2562 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 -3.1586 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -2.4327 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 4.7365 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9106 2.3373 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -1.7483 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 18 1 0 0 0 0 2 54 1 0 0 0 0 3 21 1 0 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-04222010043D 43 43 0 0 0 0 0 0 0999 V2000 -5.2918 -1.8005 -0.3507 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 -0.0916 0.8819 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6138 0.1430 -1.2713 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -4.0544 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3471 2.1361 0.1852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 1.9615 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6192 4.9247 -0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 -1.1244 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -0.2351 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -2.1855 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 0.8016 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 0.4736 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -3.1031 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 1.4922 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 -0.8511 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -0.1385 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 1.1861 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.1572 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -0.4663 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 3.4197 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -4.9550 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 3.6242 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.6053 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 -0.5014 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 0.2667 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9027 -0.8461 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -1.7096 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -2.7887 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -2.5186 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -3.6237 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 2.5304 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -1.6768 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 1.9862 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 -2.1950 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 4.1849 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 3.4829 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -5.6586 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 -4.4136 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 -5.5194 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 2.8329 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 3.5372 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 5.6619 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 5.0627 -0.3721 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 $$$$ XEO00361 Gemcitabine -OEChem-04222009493D 29 30 0 1 0 0 0 0 0999 V2000 0.3741 -1.9974 -1.0754 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 -2.2753 0.3506 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 0.5879 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -0.8398 -1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 2.7224 1.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 -1.9118 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.1141 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -0.3501 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 1.2528 -0.8345 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 -0.2991 -0.9314 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1982 -1.3521 -0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 0.5731 0.2425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4686 -0.5673 0.8391 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7793 1.9931 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9175 1.0775 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -0.8479 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 1.5725 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 0.7757 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 0.2393 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.1341 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 -1.1520 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 2.5196 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6371 2.0030 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -1.3718 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 1.6337 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 2.7043 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 2.5008 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5944 2.1225 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3637 0.7415 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 24 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO00362 Hydralazine -OEChem-04222009353D 20 21 0 0 0 0 0 0 0999 V2000 -2.0284 1.3622 0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -0.9899 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1314 -2.1363 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3691 1.3180 -0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 0.3234 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -0.8599 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 0.2002 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 1.5649 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 -0.7907 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2146 1.6229 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -2.0621 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 0.4473 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 2.5067 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 -1.6982 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 -3.0205 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 2.5854 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 0.4946 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 2.1260 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 2.2590 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 1.0527 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 11 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO00363 Leucovorin -OEChem-04222010133D 57 59 0 1 0 0 0 0 0999 V2000 -5.3862 2.3728 -0.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4612 0.0870 -3.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.0033 2.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 2.6514 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 2.3113 -1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0476 -3.0130 -0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 -2.3505 1.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -0.3667 -1.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 -2.2050 0.5358 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 -0.6920 -0.9841 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7684 -0.5658 1.6197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 1.6173 0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 0.9189 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1758 1.0192 2.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -1.6221 -1.1093 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6440 -2.7271 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.3785 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 0.0094 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 -0.8910 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8777 1.4311 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 0.3654 -2.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 -0.3227 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2539 0.6376 1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 1.2702 0.5520 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6517 0.3428 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -0.6166 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 0.0477 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 0.4204 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 0.7145 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 -0.2449 1.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 0.8067 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9967 -0.9727 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5078 2.1066 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 -2.1652 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -1.9716 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 -3.0592 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 -3.6021 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 -2.3456 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -0.8009 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8030 -2.8510 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -0.4684 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 1.2356 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2371 2.5516 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8498 1.9256 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 0.5841 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -1.1343 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7484 0.3885 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -0.4670 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.2583 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -0.4874 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 0.6707 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -0.4877 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 -1.3530 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5213 0.3646 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5396 1.9654 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 3.2057 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6021 -3.7782 -0.5573 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 13 24 1 0 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-04222009353D 53 56 0 0 0 0 0 0 0999 V2000 4.3216 3.3613 -1.2679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 3.3311 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 0.5727 0.8904 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 0.6993 -0.9739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.6371 -1.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -0.4397 -2.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.6149 -2.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.4054 -3.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -0.0809 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -1.5864 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -0.0054 1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -2.1515 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 1.9049 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -0.1665 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -3.6751 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 1.9582 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.9604 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -1.3458 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 0.8662 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -0.4637 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -1.4951 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 0.7170 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -4.2387 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -0.6190 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -0.2386 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -1.1660 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3576 -0.4041 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 -1.3314 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 0.3296 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2024 -0.9504 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -2.0652 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -1.8715 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.9562 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.6239 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -1.8568 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 -1.7242 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 -4.1144 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -3.9727 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 3.8512 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 2.6684 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -2.1692 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 1.7611 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -2.4234 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 1.5246 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -3.9843 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -3.8456 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -5.3295 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -1.4693 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 3.7266 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 -0.1132 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 -1.7568 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2596 -1.0795 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 2.4640 -3.1347 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 $$$$ XEO00365 Metformin -OEChem-04222009353D 20 19 0 0 0 0 0 0 0999 V2000 -1.5155 -0.3600 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.2154 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 1.8744 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -0.4475 -0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 -0.0296 1.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -1.7839 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 0.0051 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 0.5926 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -0.0664 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -1.9541 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 -2.3145 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7919 -2.2289 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4061 -0.8696 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 0.6744 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.5078 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 2.0901 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 -0.6688 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -0.5194 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 0.2314 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -0.2678 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO00366 Methotrexate -OEChem-04222009543D 55 57 0 1 0 0 0 0 0999 V2000 6.6948 -0.3640 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.2752 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.1271 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -4.4354 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -3.2077 2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 3.0043 0.4138 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7291 0.6932 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 0.7691 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 -0.5736 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -2.4846 -1.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -2.5150 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -0.5693 2.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -4.4229 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 0.2330 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3888 -0.9118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 2.6776 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.2029 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 2.8117 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.0337 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 1.6911 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 2.1543 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 2.8791 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 -0.1094 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.8323 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 2.5571 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 1.3764 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 3.5500 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -3.2966 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.7122 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5165 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.2067 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -1.2314 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -3.0753 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 1.0833 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.5609 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4586 -1.1542 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -2.5956 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -1.9915 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 0.1981 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 3.4144 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 3.1795 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 1.9851 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 3.2833 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.4582 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 2.7170 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 3.7304 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 4.5128 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 2.8552 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 1.1749 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 -0.5696 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -5.1528 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -1.1083 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 0.1910 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8250 -4.9084 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -4.8869 -1.1735 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 7 14 1 0 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-04222009363D 44 44 0 1 0 0 0 0 0999 V2000 -1.3954 -1.7122 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 -2.0204 -0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 1.5035 -0.3111 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 1.2955 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 -1.0932 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5555 0.2885 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 2.5868 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.5960 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1014 2.4803 -1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.6250 0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -1.5095 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -1.0965 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -0.8757 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6033 -1.8232 0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -0.9911 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -1.6160 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -0.7840 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 0.5204 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 2.8179 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 -1.0762 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 0.1742 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5912 0.5749 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 2.9196 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4309 1.3742 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 -2.5947 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -0.9094 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 1.9734 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 1.9629 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 3.4802 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 3.3631 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 4.6119 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 3.7152 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 -1.6336 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 -1.0246 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0624 -1.7105 -0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -1.8681 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -0.3787 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -2.2588 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.7450 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.6814 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 0.6073 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 2.9553 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 3.5288 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 3.0158 1.0998 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-04222010023D 77 81 0 1 0 0 0 0 0999 V2000 -10.0105 0.9276 1.3499 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 2.2472 -0.8625 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0813 3.9763 -2.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 4.4947 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1012 -3.0962 1.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 0.2032 0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 4.7991 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0018 5.9912 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 5.6191 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 3.4440 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 4.9052 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 4.4508 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.7704 0.2442 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6365 -0.4976 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 0.7653 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -1.7729 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.6172 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 0.9089 2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 -2.9910 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -4.2078 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 0.6129 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 0.9044 3.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -4.3411 1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 -2.8890 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 0.7564 2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 -5.3224 -0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 -4.0037 -2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 0.4572 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 -5.3953 1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -4.6616 1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -5.2204 -2.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 -0.0611 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 -0.2322 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 -0.8100 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3840 0.0669 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -0.9491 -2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -0.5113 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4224 0.5016 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0621 -0.6380 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7599 0.3757 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0806 -0.1949 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5668 6.8880 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 5.8305 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 6.2647 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 5.2148 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 3.1064 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 3.4706 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 4.3244 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 5.9417 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 0.8658 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -0.6655 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -0.2948 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 3.6743 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.4780 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -1.9744 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 0.5275 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.0251 2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.0158 4.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 -1.9759 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 0.7540 3.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -6.2921 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 -3.9261 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -5.2180 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 -6.4208 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7973 -5.3279 3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 -3.8912 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 -5.6187 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -4.7131 3.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 0.7847 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -6.0892 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 -3.1880 2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -0.4175 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5474 -1.1500 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 -1.4013 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1818 0.9504 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3238 -1.0832 -2.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1150 -0.3011 -1.2367 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 0 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-04222010053D 48 53 0 1 0 0 0 0 0999 V2000 -2.5638 -0.1622 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 2.7343 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 1.7975 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 -2.7316 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 0.5248 0.0749 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4795 0.6641 -0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1507 1.5658 0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3178 0.7397 1.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8429 1.0698 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5661 0.3527 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -0.6157 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.0766 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -0.2191 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -0.5759 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -1.2606 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -0.0205 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 2.7886 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 0.0078 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 1.8586 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -1.0651 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.5357 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -1.2826 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -2.4714 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -2.2639 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -2.9757 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 1.3679 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 1.6683 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.3598 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 1.2696 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 1.2637 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 2.7898 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.2802 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -0.1841 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -0.3019 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -1.2889 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.5997 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -1.0375 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.6795 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 3.1145 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.9065 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -0.9587 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 -0.0372 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.2810 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 -2.2110 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 3.0641 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -3.0269 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -3.9215 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 -2.0953 -1.4831 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 7 1 0 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 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 14 1 0 0 0 0 8 26 1 0 0 0 0 9 19 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 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 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 40 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-04222009513D 54 57 0 1 0 0 0 0 0999 V2000 7.9385 -1.5298 -1.4084 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9387 1.5300 -1.4082 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.5287 0.8354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -0.5287 0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 2.8754 1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -2.8757 1.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.0001 0.9357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 1.3401 0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5117 -1.3400 0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4780 1.9894 0.9203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4780 -1.9895 0.9200 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3167 2.3999 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -2.3998 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.9755 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.9759 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 1.7095 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 -1.7094 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 0.5848 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -0.5847 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 0.0574 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -0.0574 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1622 0.0319 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1623 -0.0318 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 -0.9798 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 0.9798 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 -1.0124 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 1.0125 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 -1.5152 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3251 1.5152 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 0.6836 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 -0.6895 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 2.5876 0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 -2.5923 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 3.0715 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 3.0105 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.0693 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -3.0141 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 0.4739 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 1.5244 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -0.4783 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -1.5255 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 2.4425 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 1.2993 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -2.4426 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 -1.2993 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 0.4937 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 3.7083 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 -3.3145 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 0.4163 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5638 -0.4161 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -1.3797 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 1.3796 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8424 -2.3252 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8424 2.3253 0.8288 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 $$$$ XEO00371 Pamidronate -OEChem-04222009363D 24 23 0 0 0 0 0 0 0999 V2000 -0.8485 1.4894 0.2780 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -1.6451 0.2688 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -0.0608 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 2.5884 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 1.1387 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -1.6463 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -2.6878 -0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 1.9205 1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.9326 1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 0.4153 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -0.0008 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 0.1674 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 0.2536 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -0.6694 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 1.0684 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 1.1028 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -0.6493 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -0.8241 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 3.5028 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 1.7885 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -2.4179 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -3.6483 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 1.2517 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -0.3655 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END $$$$ XEO00372 Panobinostat -OEChem-04222010073D 49 51 0 0 0 0 0 0 0999 V2000 8.4589 0.5614 0.9068 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0292 -1.5800 0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5334 1.2299 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 0.5486 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6679 -1.5781 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 0.5482 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 0.5511 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -0.6014 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 1.6586 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5732 -0.1458 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 0.5750 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0524 -1.9900 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9604 3.0977 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6368 -1.0130 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 0.5820 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1068 -2.8692 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3783 -2.3860 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 0.5625 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -0.6538 -0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.7608 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -0.6721 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 1.7426 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 0.5260 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 0.5068 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5467 -0.5289 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -0.4330 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 1.4170 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -0.3326 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 1.4796 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -0.2862 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3245 1.8319 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -0.2975 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -2.3840 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 3.3690 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 3.3474 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 3.7208 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6269 -0.6378 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 -0.2705 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 1.4830 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9301 -3.9412 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1827 -3.0869 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -1.5925 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 2.7137 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -1.6430 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 2.6867 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 1.4178 0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -1.4497 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2864 -2.4324 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1327 -2.4984 0.6938 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-04222009363D 41 43 0 1 0 0 0 0 0999 V2000 -1.0359 0.7797 -0.7482 S 0 0 1 0 0 0 0 0 0 0 0 0 8.1347 0.7798 0.5489 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0933 1.1203 -1.3296 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 -1.5346 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -0.5255 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 2.2926 -0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5509 -0.7993 -0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 0.8453 -0.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 -0.8884 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7116 1.6651 1.2453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 0.1189 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 0.2036 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 -0.9579 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 0.1430 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 0.4935 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 0.3056 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -1.9148 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -0.3671 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 -0.6565 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -1.7477 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6146 0.0019 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 1.2015 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 1.9903 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -2.7410 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9050 0.7936 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 -0.6020 -1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 0.5827 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -0.9405 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 1.7025 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 1.1513 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -2.7662 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -2.4828 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0428 1.5154 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 2.9354 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 -3.0477 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6881 -2.6601 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -3.5199 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3061 1.5559 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 0.4028 -2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 -1.3316 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9391 -0.7542 -2.5091 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-04222010083D 54 57 0 0 0 0 0 0 0999 V2000 4.1848 -2.5656 -0.3934 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -2.5884 -1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -3.3187 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 -0.9547 -0.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 0.0966 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -1.0290 -1.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 2.4404 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 1.2590 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 3.5567 -0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -3.0141 1.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 -0.3149 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4744 -0.6355 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 -0.5298 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -0.0620 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 -0.5121 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 0.1294 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 0.2430 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6038 -0.3842 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 1.2732 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 -0.8967 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7980 -1.3189 -1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9002 -0.5518 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 1.4638 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -1.1505 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 0.0971 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 0.7866 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 1.7802 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 2.4175 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 2.3745 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 -1.5910 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 3.4998 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -0.7400 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 0.3658 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 0.5841 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2947 0.3790 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1501 -1.3289 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2990 -0.0872 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4864 -0.4717 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5846 -1.5596 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2202 -2.1926 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 -1.4758 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.9609 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -1.0241 1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 -0.1979 -0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 1.0738 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5400 2.8187 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 3.3772 -0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 2.4055 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 -2.3898 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 -1.9825 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8010 -1.1553 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 4.4148 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -3.1599 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -3.6595 1.7056 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-04222009483D 63 66 0 1 0 0 0 0 0999 V2000 -3.4365 -0.4241 -1.2130 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 2.3296 2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7231 0.5873 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1242 2.2062 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 1.0010 -1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.6899 2.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 0.7396 -1.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 0.5452 -2.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 1.5817 0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 0.9922 0.6641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -0.1236 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -0.0111 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 0.7194 -0.0726 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 1.3843 -0.9333 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2761 -0.4957 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5147 0.5475 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4631 1.9122 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7117 2.0542 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 -1.9035 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9711 -0.1777 -2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8499 1.2202 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 0.6144 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -0.3816 0.6674 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1558 -1.8096 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 -0.3003 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -2.4441 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -2.4936 -0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4186 -0.3283 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5119 0.7006 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 0.4358 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -3.7624 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -3.8119 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9789 0.5656 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3119 0.9894 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -4.4462 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 2.4772 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 2.0050 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 0.1087 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 2.8880 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7281 -1.9678 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -2.1835 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4197 -2.6568 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7394 0.8304 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0604 -0.2480 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6800 -0.8878 -3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 0.6063 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.1989 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6063 1.0141 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1244 0.1752 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -1.9226 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 -2.0230 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 -0.3703 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -1.3266 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 1.7062 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3683 0.4475 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9009 -4.2558 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -4.3436 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5584 0.5331 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9464 0.5142 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -5.4722 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6349 2.6602 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3632 2.9719 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9669 2.9497 -1.2262 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 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 11 23 1 0 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 0 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 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 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-04222010043D 55 58 0 1 0 0 0 0 0999 V2000 -2.0596 4.5034 0.1857 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.2836 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 -0.3948 1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1769 0.1814 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 1.2331 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -1.5855 -0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -3.2384 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -4.1112 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -4.3280 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -1.8151 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -0.8334 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 0.4617 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -0.3248 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 0.7435 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -1.1748 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 1.5191 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -1.5624 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -1.9242 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3994 -0.0442 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5844 2.0472 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2246 -1.0012 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 -1.2852 0.9761 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8512 1.2518 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 2.2992 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4072 2.2148 -1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 1.8174 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2427 -1.1606 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 3.2259 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 2.8285 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 3.5327 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 0.2077 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -3.4264 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -4.8381 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -3.7099 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9589 -5.2025 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -4.1027 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.0940 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -1.6396 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -1.8237 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1310 -0.8474 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 2.8954 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -1.1200 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0178 0.0511 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -2.2974 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2908 3.3077 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 1.4392 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 1.9868 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 1.2773 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 -1.9277 -1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3279 -1.3217 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 3.7742 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 3.0669 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -3.3896 1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2229 0.5159 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 1.0752 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 53 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 31 1 0 0 0 0 4 55 1 0 0 0 0 5 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-04222009493D 66 67 0 1 0 0 0 0 0999 V2000 2.0725 1.0512 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 -0.3040 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.8874 -2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 2.5277 -1.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 1.3492 -0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7821 1.3214 0.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 1.2721 2.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -1.4097 -0.2366 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6468 -1.5435 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5105 -0.0733 -0.9351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3536 -2.9088 0.8248 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2825 -1.3083 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -1.6582 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 0.0358 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -0.0095 0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3676 -3.2024 1.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 -1.2621 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 -1.0215 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -2.6174 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -4.1040 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -0.9403 -1.7504 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2122 -0.9594 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 2.2767 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 0.0093 -0.2383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5708 3.2886 0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0963 -0.1064 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.9874 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 4.3016 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 3.0092 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 0.8861 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -2.2093 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -0.7585 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -0.0448 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 -2.8308 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.0596 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -0.3388 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -0.7935 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 0.9383 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 0.9740 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -3.9257 2.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -2.2298 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 -0.5162 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 -1.2135 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 -2.8724 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -4.0265 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -5.0396 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -4.2055 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 0.0439 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -1.9820 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 -0.7355 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 -1.2016 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 -0.1849 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 2.7641 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -2.7711 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 0.1129 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3537 -1.1115 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 4.5438 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 4.7170 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 3.7998 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 5.0025 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 4.8844 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8434 1.5181 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 2.3612 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 3.5597 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 2.3816 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 1.9714 1.6687 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 15 1 0 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 54 1 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 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 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 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 0 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 0 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-04222009373D 46 48 0 1 0 0 0 0 0999 V2000 1.7075 -1.1417 -0.8490 S 0 0 1 0 0 0 0 0 0 0 0 0 -4.0107 -0.5597 -0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6703 2.5194 -0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 -2.6323 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4705 -0.7188 -0.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 0.8601 0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -2.4294 1.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -0.6330 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.2332 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.5614 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -1.1619 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -0.2778 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 0.1951 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 -0.2537 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 0.9663 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 1.1708 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 0.7595 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 -2.3954 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0669 1.3659 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 0.2504 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -2.9822 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2615 2.2745 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4012 1.3558 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6580 2.3508 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8304 2.9120 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 0.4588 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -0.9793 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -0.0486 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8269 -1.1152 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1430 1.8075 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1341 0.7761 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -1.5672 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 1.5298 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.0953 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 0.7151 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -2.8981 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7914 0.5429 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7718 1.5857 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 -0.5231 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -3.9451 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 3.0528 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 1.4411 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 3.1979 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 3.1611 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5827 2.1176 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2488 3.8012 -0.0829 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-04222010013D 43 43 0 0 0 0 0 0 0999 V2000 0.3766 2.2916 -1.0988 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 0.3402 0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 -2.2879 1.1144 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0019 -0.8671 1.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1451 -2.2203 -0.4347 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.0472 -0.7266 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -1.0136 -1.2995 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 -1.1440 1.1515 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1950 -1.4422 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -0.0197 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 1.6782 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 2.3087 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 1.0739 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 2.1765 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.1069 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.1674 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -2.5334 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 -3.4392 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 0.0037 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 -0.0649 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 -1.1621 -2.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 -1.8713 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 -1.4876 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 1.7641 1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 3.3433 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 1.0787 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 3.4583 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 3.9916 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 3.2054 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 1.8161 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 2.7352 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -3.1201 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -3.1088 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -1.6273 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -4.0803 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -4.0184 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -3.2013 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 0.9895 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 -1.7480 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9077 0.6599 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -0.3119 -3.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 -2.0720 -3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -1.2413 -2.6306 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-04222009523D 44 46 0 1 0 0 0 0 0999 V2000 4.8833 -0.9367 -0.8924 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -1.8494 0.7835 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 2.0875 1.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 -0.7528 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 -1.2333 -0.1084 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6501 0.7615 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 0.4335 -1.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3886 0.2426 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1676 1.0362 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8905 0.2657 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 1.1430 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 -1.7030 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 0.3800 1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -0.5461 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -1.2712 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -1.1524 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -0.3329 1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 -1.2591 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -0.2970 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 0.0293 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -2.1018 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 0.8166 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6707 2.0718 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5798 1.6594 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9126 2.5087 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 -0.3090 1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 1.3712 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 1.9693 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 -2.8015 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -1.4328 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 1.0085 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -0.6281 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 -1.6300 2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -0.1753 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -0.2454 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -1.8933 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5280 1.2686 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -1.6187 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 -2.3262 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 -3.0571 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 0.5400 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9140 2.7112 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 1.9532 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 3.4838 -0.9294 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-04222010093D 48 52 0 1 0 0 0 0 0999 V2000 2.0261 2.8051 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -0.7763 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -0.5611 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -2.9271 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 2.5725 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.7719 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 1.4850 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -0.6147 0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0822 0.1329 -1.4053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9764 0.6628 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -1.4325 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.6875 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.8064 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 1.5507 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -0.5393 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -1.5883 0.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5832 -0.7645 1.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0153 -0.3789 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9115 0.3791 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 0.0260 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.9390 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 0.0846 -0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0761 1.4758 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.0933 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 0.1846 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 1.1819 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.6430 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -1.5077 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.4547 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -1.6767 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.1672 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 0.7790 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 1.3982 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 2.1610 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 2.0599 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 0.0265 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -1.5473 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -1.7332 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -1.6840 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -1.0199 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 1.3890 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 0.2196 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 0.9663 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 -0.7521 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -0.4786 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 3.2955 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -2.9114 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -3.4955 -0.2753 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 4 16 1 0 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 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 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 M END $$$$ XEO00382 Sunitinib -OEChem-04222010043D 56 58 0 0 0 0 0 0 0999 V2000 7.3421 -1.9332 2.0237 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 1.7851 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 1.2214 -1.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 -0.7407 -0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.7829 0.9513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -0.4445 -0.2615 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4453 0.6024 -1.8711 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 -0.4874 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 0.9254 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 -0.0763 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.4914 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 -0.7178 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 2.0648 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8331 -0.4842 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9840 -2.1164 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 0.8201 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 0.0935 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 0.0047 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -0.3695 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -1.4640 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 -0.0357 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 3.4047 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 0.7243 -1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7189 0.9391 1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3720 -2.3738 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -1.0109 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -0.3230 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 -1.3116 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -0.9709 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 0.5541 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2534 -1.1165 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -1.7599 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7212 -0.0902 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 2.4355 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8534 -0.5770 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7276 -1.1895 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 -2.3050 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7537 -2.8521 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 -0.4713 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -1.1951 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -2.1027 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -1.8985 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -1.5137 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 4.0203 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 3.9310 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 3.3290 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6012 1.1790 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6768 1.6690 0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 1.0794 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1279 -2.4792 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6838 -1.5838 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 -3.3160 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 0.9284 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -1.2785 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 -0.0603 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3801 -1.2163 -0.2612 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 $$$$ XEO00383 Tamoxifen M END $$$$ XEO00384 Tenofovir -OEChem-04222009583D 33 34 0 1 0 0 0 0 0999 V2000 -3.1873 1.3724 -0.4069 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -0.6774 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 1.5438 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 1.6409 -1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 2.2129 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -1.5863 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -1.1397 -1.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 0.4501 1.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 2.0034 0.7402 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 1.4973 -1.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 -2.0565 -0.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0967 -2.3287 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -0.3496 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -2.8388 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -0.0848 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 -2.0292 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 -0.3832 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 1.1448 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 1.6086 1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -2.3355 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 -2.0353 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -3.3920 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 -2.9121 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -3.8705 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -2.3855 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 -2.9953 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -0.6453 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -0.8680 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 2.3208 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 0.8583 -1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6853 2.3965 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 2.4455 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 2.5603 -1.1079 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 2 11 1 0 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 $$$$ XEO00385 Tranylcypromine -OEChem-04222009463D 21 22 0 1 0 0 0 0 0999 V2000 3.5185 0.8670 0.2034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -0.1175 -0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2793 0.1433 0.4994 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0847 -1.2503 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 -0.0261 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 1.2203 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 -1.1869 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 1.3061 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 -1.1011 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 0.1454 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 0.1876 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8912 0.3427 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 -1.9603 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8598 -1.6834 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 0.6338 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 1.8711 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 2.1308 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -2.1729 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 2.2765 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -2.0049 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 0.2120 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 M END $$$$ XEO00386 Trifluoperazine -OEChem-04222009383D 52 55 0 0 0 0 0 0 0999 V2000 -0.9115 -2.6737 -1.4913 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 1.2890 -0.2607 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 1.4078 1.6792 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 2.7257 0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 1.3371 -0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 1.7702 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -0.4324 0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 2.4955 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 0.9237 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 1.6350 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 2.1841 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 0.6130 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 1.9354 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.8131 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 1.4707 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -0.4566 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -1.5359 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 -1.4391 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -2.6255 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.4714 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -1.6142 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 0.4403 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -1.4628 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -3.7207 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 -0.5259 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -2.7074 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -3.7602 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 1.4426 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 2.7622 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 3.3762 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 1.7018 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 0.0183 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 2.4922 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.7862 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 3.0876 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 1.4049 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.2666 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 0.3544 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 2.8635 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 2.1656 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 1.0993 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 0.7643 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 1.2063 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7294 0.6447 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1608 2.3514 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 1.2376 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -0.8699 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 -2.2144 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -4.5574 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -0.5701 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -2.7374 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -4.6121 0.7533 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-04222009323D 71 72 0 1 0 0 0 0 0999 V2000 -3.5831 3.3232 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 4.1126 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 -0.5555 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 2.0788 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -3.2136 -0.7030 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.5814 -1.6169 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -1.1420 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8232 -1.3518 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -2.1978 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.9031 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 0.2851 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -3.0096 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -2.7824 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -0.3714 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.3997 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 1.1756 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 0.6812 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -2.1768 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 2.4625 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -4.5408 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 1.9680 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -1.9898 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 2.8587 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -0.9084 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -1.2297 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 0.4136 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -0.2292 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 2.8400 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 1.4140 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 1.0928 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 4.4379 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -1.9291 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 3.4033 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -1.1655 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -2.2571 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -3.1956 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -0.9410 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -1.8158 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -2.7914 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -3.9270 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -3.5097 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -2.8602 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -3.0801 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -0.5131 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8565 -0.5217 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 0.6708 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 0.8509 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.0030 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -1.2068 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.3997 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -5.3196 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -4.7284 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -4.6794 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -1.7331 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -2.9186 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 2.2059 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 -2.2734 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 0.6750 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 3.6553 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 2.6013 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 2.0049 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 2.4177 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.4090 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 3.8130 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 5.4709 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -2.5575 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -2.2817 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.0063 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 4.0571 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 3.4857 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 3.7610 -0.1964 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 $$$$ XEO00388 Hydrogen peroxide -OEChem-04222009303D 4 3 0 0 0 0 0 0 0999 V2000 0.7247 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -0.7000 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 -0.6175 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$ XEO00389 Benzoyl peroxide -OEChem-04222009423D 28 29 0 0 0 0 0 0 0999 V2000 -0.6672 -0.2683 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 0.2752 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 1.9745 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -1.9676 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 0.3240 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -0.3175 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 1.0910 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -1.0947 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -0.8850 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 0.8822 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2379 0.6491 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2286 -0.6532 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -1.3269 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 1.3237 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 -0.5598 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 0.5560 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 0.7843 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -0.7870 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 2.0340 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -2.0362 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -1.4980 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 1.4920 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 1.2460 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.2506 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -2.2668 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 2.2637 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 -0.9036 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 0.8995 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO00390 Triamcinolone acetonide -OEChem-04222009413D 62 66 0 1 0 0 0 0 0999 V2000 1.5886 0.4227 -1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 0.6258 -1.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 2.1967 0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 -2.7860 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 -0.9043 0.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1021 -2.5348 -1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 1.0314 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 -0.6820 0.4347 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5671 0.5920 0.7463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8800 0.2984 1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7639 -0.0396 0.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6048 -0.4536 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9017 1.0724 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4767 1.3801 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 -1.3850 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -1.6892 -0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1315 -0.7066 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6098 1.6058 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -1.6438 1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 1.3769 1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 1.9030 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 -1.0170 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 0.6436 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -1.6920 1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.3051 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8135 -2.1367 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 1.8921 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 2.9702 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 1.1958 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -0.7594 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 0.5283 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.1933 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 -0.3286 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 0.8354 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 1.0185 2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.4512 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.7600 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -2.3326 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -2.0104 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.0713 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 2.3232 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 -1.2281 2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -2.5967 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5503 -1.8830 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 0.8016 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 2.3467 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 -1.4948 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 -2.7365 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 -1.6288 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -2.2674 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -3.4259 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 -3.0003 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -1.8178 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8441 1.6266 -2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 1.1566 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 2.8654 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 3.0021 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 2.7648 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 3.9670 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 2.1589 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3181 -1.2494 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.7832 -1.7763 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 21 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 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 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 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 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 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-04222009493D 42 41 0 1 0 0 0 0 0999 V2000 2.5682 -0.6734 -1.2736 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 1.8118 0.5149 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 -0.1722 1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -2.0745 -0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 0.2810 -1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 2.4778 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 2.0685 2.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -0.7592 -2.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 2.3013 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -1.6420 1.0038 N 0 0 1 0 0 0 0 0 0 0 0 0 2.0457 0.0048 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -0.8499 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 -0.8038 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 -1.5834 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1929 -0.1437 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 -0.0623 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -3.0244 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 1.3811 -0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4517 1.4626 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -1.8719 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 -0.5357 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 0.2405 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -1.1146 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 -2.1915 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -1.9923 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 0.5056 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 0.2698 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 -0.4835 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 -0.6699 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -3.6853 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -3.4059 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -3.1456 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.1155 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 1.9878 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1048 1.8135 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -2.6390 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 0.1442 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 3.4553 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 2.9713 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7879 2.5033 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4444 1.0659 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1813 0.8936 -0.4621 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 $$$$ XEO00392 Vincristine M END $$$$ XEO00393 Dehydroepiandrosterone -OEChem-04222009393D 49 52 0 1 0 0 0 0 0999 V2000 5.0456 1.0387 -0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8779 -0.0883 -0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 0.4493 -0.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6423 -0.7776 0.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0784 -0.7229 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8037 0.5675 0.1592 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6316 0.4701 0.2571 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6160 1.7924 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 1.7357 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.8383 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -2.0818 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -0.9288 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 1.4525 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 0.2195 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -1.2849 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 -2.0444 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 0.7926 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 0.9351 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -1.0207 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 1.3785 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 -0.0443 -0.5868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2108 0.3002 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -0.7470 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -0.7343 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 2.1202 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 2.5768 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 1.6416 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 2.6843 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -2.7853 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -2.0208 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -2.9066 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 -2.3214 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.2456 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 2.4861 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 -1.5770 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 -1.5917 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 -3.0054 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 0.8549 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 0.0004 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 1.7297 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 0.8591 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 0.3366 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 1.9844 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -2.0366 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -0.8273 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 1.7476 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 2.0491 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -0.3443 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1817 -1.0003 -0.4328 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 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 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 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 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 $$$$ XEO00394 Vinorelbine M END $$$$ XEO00395 Potassium chloride M END $$$$ XEO00396 Gentamicin M END $$$$ XEO00397 Sodium nitrite M END $$$$ XEO00398 Nitroprusside M END $$$$ XEO00399 Pyrithione zinc M END $$$$ XEO00400 Warfarin -OEChem-04222010113D 39 41 0 1 0 0 0 0 0999 V2000 -2.0923 0.5090 1.6549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 -0.7316 -1.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1591 1.4166 2.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 3.4380 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 0.7209 0.2667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0393 0.3677 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 1.6964 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 -0.5301 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -0.2905 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1375 -0.5914 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 0.8099 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 3.1173 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -1.1866 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7293 -1.0205 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -0.1811 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -1.2746 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -2.3337 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -2.1675 -1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -0.4282 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 4.1231 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -2.8241 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 -1.5309 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8753 -1.1082 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 1.2440 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 1.3755 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 1.7787 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -0.8158 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -0.5411 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -1.6404 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -2.8451 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -2.5497 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -0.0968 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 4.1708 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 5.1118 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 3.8344 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -3.7171 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 -2.0651 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -0.5520 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 -1.3097 0.0564 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-04222010023D 96 97 0 0 0 0 0 0 0999 V2000 -12.8901 -0.8145 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8997 0.4410 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2559 -0.0801 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9687 -0.5754 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1325 1.4021 -0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2584 -1.6458 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7656 -0.0110 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7051 -0.2704 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1937 2.0628 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 -2.4292 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9254 1.2838 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7507 -1.5779 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5294 -1.0270 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1074 -2.1999 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5556 1.4186 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4673 1.2391 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5162 -0.7258 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5386 0.5604 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9033 2.1251 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6162 -2.3640 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3101 -0.1674 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2794 0.1212 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0143 -0.8203 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 0.8903 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0214 -2.2597 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 2.3079 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8238 -0.2163 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 0.3903 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 -0.7696 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 1.0456 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -0.0528 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.4561 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -0.5222 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 1.0661 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -1.9381 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 2.4996 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.2540 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 0.3050 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.0913 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 0.6895 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9809 -0.5336 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6780 -0.1942 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9007 -0.0578 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6261 -1.0679 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1180 1.8792 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7657 1.5561 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0309 -2.3289 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 -1.1947 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9377 3.0589 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7245 2.2123 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1799 -3.0184 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7999 -3.1441 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3418 -1.5315 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6340 -1.6498 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3301 -0.0788 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2784 -2.8883 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0093 -2.6823 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2289 -2.1122 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8973 2.2601 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8132 0.9231 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4766 1.8465 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3367 1.6674 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9395 0.5977 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8023 2.0723 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5940 -1.7437 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7350 1.5667 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4085 2.7969 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3430 2.7487 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2131 1.5415 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0172 -2.8518 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0083 -3.1587 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9808 -1.7688 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2338 0.8426 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 -0.8649 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -2.7392 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5673 -2.8803 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5251 -2.3381 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 2.9103 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 2.8471 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 2.3189 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8440 0.8237 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -0.6420 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3867 -1.7974 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 2.0792 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 0.9825 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -0.5839 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -2.0922 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -2.6440 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -2.2497 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 3.1529 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 2.8941 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 2.6034 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 1.2785 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -0.7259 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.1040 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 1.7091 -0.5157 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 $$$$ XEO00402 Digitoxin M END $$$$ XEO00403 Dydrogesterone -OEChem-04222009433D 51 54 0 1 0 0 0 0 0999 V2000 -5.5103 -0.1339 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 -0.3409 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -0.1907 0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2843 0.9325 -0.1412 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0685 1.0921 0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7242 -0.2481 0.9648 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3441 -0.0264 -0.7638 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4664 -1.5089 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 2.1260 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -1.4884 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.4415 -0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5002 1.5001 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 0.0005 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 2.2322 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 0.8422 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -1.5872 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 -0.7019 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -0.7998 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 2.1094 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 -1.7157 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1301 0.8545 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -0.3973 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8170 -2.1089 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 0.6892 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 1.3800 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -0.1457 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 -0.4198 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -1.7176 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -2.3465 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 2.8727 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 2.6283 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 -1.5375 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3359 -2.4225 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3783 1.9147 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 1.7557 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 0.0833 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 0.8986 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -0.8546 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 3.2299 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -2.5569 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -1.4136 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -0.0351 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -0.8933 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9819 -1.7560 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 3.0124 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0644 -2.0986 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -2.4236 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 1.7797 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -2.1399 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 -2.7820 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 -2.4414 -0.7198 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 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 14 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 26 1 0 0 0 0 7 12 1 0 0 0 0 7 17 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 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 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 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-04222010133D 51 53 0 1 0 0 0 0 0999 V2000 8.0491 1.4182 -1.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 1.6200 1.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 1.3252 -2.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 -4.0838 -0.6649 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6945 -3.0943 1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 -2.9204 0.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 0.8276 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 0.9081 0.1046 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -0.5710 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9069 1.7503 -0.2175 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7726 -1.8360 -0.4395 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8097 0.4978 -0.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6859 -0.8042 -1.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 0.8273 -0.1446 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7744 -0.4895 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 -1.7401 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 1.2302 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 1.1468 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 1.1983 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 0.9878 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 0.7288 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 0.9708 1.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 1.2436 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 0.8911 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 1.1640 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 -3.0138 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 0.6457 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 -0.5927 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 1.7843 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 0.5378 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -1.8968 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4056 -0.6611 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 1.6400 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 -0.3918 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 -0.6519 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 -1.6163 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -1.8775 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3296 0.4399 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 1.5573 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 -0.1978 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 0.8888 2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.4123 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 0.9798 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 0.7540 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 1.2477 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 2.7670 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 1.6738 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2907 -2.7061 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1925 -4.9084 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2237 -0.0031 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1334 -1.7130 -1.3509 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 7 14 1 0 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 $$$$ XEO00405 Niclosamide -OEChem-04222009363D 29 30 0 0 0 0 0 0 0999 V2000 -1.2079 2.7969 0.6947 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 2.8903 -0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -2.6467 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -1.9799 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 -1.2380 -0.3545 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0191 0.8972 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 0.1977 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -0.1311 -0.0821 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1603 0.1414 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -0.4380 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 -0.8288 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 1.2696 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -1.0755 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -1.3587 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -0.0382 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 0.8759 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 1.1796 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -1.1657 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.9655 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.2691 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 0.3484 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 1.1055 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -2.0009 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 1.6074 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 2.0704 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 -2.1308 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -1.6777 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2865 0.6407 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -2.7661 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 M CHG 2 5 -1 8 1 M END $$$$ XEO00406 Testosterone undecanoate -OEChem-04222009503D 81 84 0 1 0 0 0 0 0999 V2000 -0.9039 3.9708 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 -4.0717 -1.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 3.6930 -2.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 2.0946 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6714 2.0852 0.2518 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7082 0.7048 0.9496 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4837 -0.2507 -0.2648 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0411 -1.7045 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4681 1.2041 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.2186 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 3.5923 0.0127 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3052 3.2281 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 0.7540 1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 4.2669 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -1.6171 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.5867 1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 -0.6353 1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -2.4795 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -2.4765 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 -3.7451 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -2.3690 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2753 -3.4297 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 3.9809 -1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 4.3978 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 3.4307 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 2.0252 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6966 1.0527 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -0.3307 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 -1.2687 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8108 -2.6800 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 -3.6719 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 -5.0766 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -6.0423 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 2.4236 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 0.3270 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0812 0.1703 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 1.6419 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 1.1432 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -0.7571 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -0.7408 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 3.8981 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 3.6523 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 2.8873 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7746 1.1877 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 1.4024 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 5.1687 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 4.5817 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 2.2176 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 1.5856 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.5670 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.0077 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8014 -0.5553 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -1.8284 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.7488 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.7129 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6612 -3.4290 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 -1.9125 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -4.1739 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -4.4982 -0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 -2.2698 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 5.4070 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.4648 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 3.8251 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 3.3720 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 1.6072 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 2.0944 -1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2335 0.9499 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 1.4809 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 -0.7602 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3302 -0.2362 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1782 -1.3389 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -0.8409 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2943 -2.6084 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -3.0920 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -3.7250 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 -3.2874 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -5.0433 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 -5.4490 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -6.1226 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4078 -5.7128 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4260 -7.0399 0.5733 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 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 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 36 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 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 $$$$ XEO00407 Cupric chloride M END $$$$ XEO00408 Zinc acetate M END $$$$ XEO00409 Semaxanib -OEChem-04222010043D 32 34 0 0 0 0 0 0 0999 V2000 -0.6242 1.9331 -0.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -0.2565 1.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 1.8167 -0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -0.1310 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -0.6116 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -0.4199 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -0.5723 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 0.7966 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 -0.9689 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 0.0363 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 1.3316 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -0.1517 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7195 -1.5708 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 0.9131 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 -0.8900 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 0.4660 1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 -1.4754 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -0.2454 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -2.0184 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 -0.2073 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8532 -0.0017 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 2.7785 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -2.5237 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 1.8608 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -0.2007 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 -1.9109 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -0.8105 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 -0.3054 2.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 1.3879 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 0.6567 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -2.3631 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -0.1993 0.2860 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 8 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 9 2 0 0 0 0 4 11 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 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 9 19 1 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 $$$$ XEO00410 Phenobarbital -OEChem-04222009363D 29 30 0 0 0 0 0 0 0999 V2000 0.5804 -0.5584 -2.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 -0.7675 2.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4088 2.0226 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 0.7435 -1.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.6435 1.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 -0.6356 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -2.1663 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 -0.0646 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 -0.1696 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.2821 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -2.7996 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 1.3134 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -0.9212 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 1.1980 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 1.8435 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 -0.3909 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7337 0.9915 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -2.5140 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -2.5901 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -2.4907 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0642 -2.5827 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -3.8896 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 1.1006 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 0.9262 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4965 1.9965 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -2.0025 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 2.9198 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 -1.0529 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 1.4042 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO00411 Avobenzone -OEChem-04222009493D 45 46 0 0 0 0 0 0 0999 V2000 -0.4151 2.5485 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 2.4614 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5843 -1.8225 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 -0.9746 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 -0.3429 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9219 -0.0266 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 -2.2159 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 -1.4013 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 -1.1047 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 0.9543 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 0.7843 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -0.5316 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 1.5274 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 1.3819 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 0.5577 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 1.2558 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 0.4369 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 -0.8773 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 1.0256 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.6433 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4387 0.2598 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -1.0747 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7001 -1.1785 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0248 0.8661 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 0.2891 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8981 -0.5276 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -1.9537 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -3.0013 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 -2.6603 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -2.1706 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 -1.8158 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 -0.5476 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 -2.1295 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 1.5758 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -1.1484 -0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 2.5545 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -0.3050 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 0.2314 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3289 -1.3384 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 2.0618 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -2.6813 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2771 0.7636 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4695 -0.8619 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0769 -0.3540 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5035 -1.9192 0.9449 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-04222009493D 42 44 0 1 0 0 0 0 0999 V2000 -0.5321 1.1632 1.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 -2.4477 -0.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 -2.4266 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 0.3717 -2.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 -0.1335 -0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 3.2775 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -0.4261 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 -1.5940 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 -2.9091 -0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.3284 1.3445 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9460 -1.6455 0.7617 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2521 -1.6782 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.5685 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9641 2.2745 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 1.8333 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5182 -1.9963 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 2.9723 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 0.2249 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -1.8269 -0.5896 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2694 -0.4565 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 0.3896 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 -0.0832 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 1.6515 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 1.1788 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 2.0462 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 -0.4240 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -2.4642 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.2335 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 3.2567 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 2.3705 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1288 2.6641 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 3.7522 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4584 3.4096 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -1.9617 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -2.8574 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1395 -3.8082 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 0.1523 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 0.0939 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8785 -0.7463 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8211 2.3229 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9022 1.4738 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 3.3829 0.7330 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 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 19 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 26 1 0 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-04222010063D 50 50 0 1 0 0 0 0 0999 V2000 3.8572 0.6144 -0.4441 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -0.4948 1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 1.9873 2.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 2.3500 1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 -2.9258 -0.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -2.6639 1.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 0.5606 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -1.5281 1.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 -2.2699 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -1.8210 -0.2599 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5097 -2.9492 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 -3.0203 -2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 -1.4146 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -0.5192 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.8416 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 2.8959 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1514 2.8907 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 2.0885 1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 3.5243 -1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 2.8150 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.3952 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 0.1436 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0592 -1.1752 0.6687 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0204 -2.3249 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -2.0985 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 -2.7891 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -3.9473 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -3.6803 -2.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -3.6433 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 -2.3279 -3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.9693 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -2.0027 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -0.5988 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 0.3875 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 3.8801 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 3.4829 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 1.8939 -2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 4.5670 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 3.5613 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 3.4110 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 2.8283 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 1.4282 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 0.7731 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 2.1475 3.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 0.0383 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 0.9438 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -1.0717 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -0.7719 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -2.3469 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 -3.6534 -0.9068 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 8 23 1 0 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 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 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 $$$$ XEO00414 Ethoxzolamide -OEChem-04222009343D 26 27 0 0 0 0 0 0 0999 V2000 -3.8198 0.3446 -0.1535 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 1.4017 0.1805 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -0.1045 0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 1.7261 -0.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 -0.7549 -0.9492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -1.1147 -0.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4993 0.2391 1.4271 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.3484 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 -0.9645 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 0.0578 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 0.6613 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 -0.3812 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -1.9992 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -1.6949 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 1.1729 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 1.0618 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 1.6921 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 -3.0289 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 -2.4974 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7631 1.5312 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 1.8922 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 -0.6923 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 0.9812 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 2.0286 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 0.7053 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8816 0.3358 -1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00415 Meclofenamic acid -OEChem-04222009353D 30 31 0 0 0 0 0 0 0999 V2000 1.3615 -0.4334 -2.4629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 1.1817 2.7219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 1.5631 -1.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 2.4822 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 0.5398 -0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 0.3546 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 -0.3184 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -0.2795 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -0.0974 -0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 0.1282 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 0.6217 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 -0.0113 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -1.6284 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.4393 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -0.7353 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -0.7606 -1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 -2.4917 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 -2.0452 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 1.4905 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 1.4643 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 -0.1475 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -2.0044 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 0.6437 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6141 -0.4155 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -0.0620 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 -0.8448 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0197 -1.7540 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 -3.5114 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -2.7168 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 2.4802 -1.6408 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-04222009313D 31 31 0 1 0 0 0 0 0999 V2000 0.4167 2.3656 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 -0.0351 0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0704 1.1567 -0.1560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1195 -1.3636 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -0.2825 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5705 1.0447 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 -1.4666 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 0.0476 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6356 -0.3844 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -1.0757 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -0.0067 -1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 0.0011 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 1.2366 -1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -2.2170 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -1.4865 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 -0.3149 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 1.8891 -0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 1.1543 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 -2.4073 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 -1.5097 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 0.9985 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1928 0.4445 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -1.3190 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 -0.3576 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 -2.0566 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.8974 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 -1.1242 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -0.9567 -1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4719 0.0983 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 0.8109 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 2.3126 1.3836 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 $$$$ XEO00417 Methylene blue M END $$$$ XEO00418 Nandrolone decanoate -OEChem-04222009433D 75 78 0 1 0 0 0 0 0999 V2000 1.9719 3.3496 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6993 -3.0631 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 2.9770 2.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 2.2914 -0.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0177 1.9075 -0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3380 1.0820 -0.8788 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3339 0.0746 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0068 0.9656 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 3.3107 0.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3538 3.4514 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -0.2703 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -1.1956 -0.0295 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0862 4.1937 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 1.4826 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 1.2354 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 0.2584 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 -0.8194 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2556 -2.1288 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -3.2087 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -1.4144 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 -2.5844 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 3.1673 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 3.2551 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 2.1497 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 0.7661 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -0.3428 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -1.7283 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -2.8354 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -4.2456 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -5.3513 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -6.7304 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.7178 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 0.5939 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 0.5752 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 1.4929 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 0.6355 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 3.6909 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 4.1078 -1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 3.0947 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.8311 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 -0.9331 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 -1.7403 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 4.3678 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 5.1774 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 2.1903 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2433 1.9907 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 0.3061 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 0.9810 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 1.8848 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 -0.1592 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 0.5747 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -2.6116 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 -1.5397 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -3.8926 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3806 -3.7891 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 -1.1144 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 3.1787 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 4.2436 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 2.2696 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 2.2385 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 0.6240 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 0.6789 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9221 -0.2343 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -0.2428 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 -1.8398 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -1.8305 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5513 -2.7036 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -2.7372 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 -4.3821 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -4.3396 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -5.2563 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 -5.2457 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8351 -6.8784 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -7.5069 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -6.8663 0.4357 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 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 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 7 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 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 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 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 $$$$ XEO00419 Niacinamide -OEChem-04222009303D 15 15 0 0 0 0 0 0 0999 V2000 -2.3940 1.1116 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -1.2284 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -1.1814 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 0.0397 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 1.2273 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -1.1510 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 1.1886 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7494 0.0472 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4302 -0.0535 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 2.1930 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -2.1309 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 2.1016 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -0.1381 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -2.0884 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -1.2053 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 M END $$$$ XEO00420 Pargyline -OEChem-04222009363D 25 25 0 1 0 0 0 0 0999 V2000 -1.3584 -0.1102 0.1542 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2863 -0.3383 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -0.1880 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 -0.3216 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 1.2407 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -1.2951 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 1.0556 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -1.1560 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 1.1946 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 0.0888 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 -0.1534 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 -0.0170 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -1.3528 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 0.3389 1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -1.3410 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 0.3653 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 1.3633 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 2.0126 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0948 1.4720 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -2.2689 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 1.9234 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 -2.0169 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 2.1632 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 0.1970 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4211 0.1044 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 3 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ XEO00421 Aemcolo -OEChem-04222010063D 97100 0 1 0 0 0 0 0999 V2000 -0.1653 1.3444 1.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 0.6829 -1.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 3.6445 -2.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 3.5026 0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 0.2837 -1.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 -1.2644 0.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6481 0.1321 2.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2741 -1.8176 -3.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -2.1521 2.9217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -2.4114 -3.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -2.4618 1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 -2.9052 1.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 -2.6466 -0.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 2.6847 -0.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4660 1.8046 -0.8079 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6134 1.8253 0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5346 2.4114 -1.7627 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9304 2.4200 1.2663 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6560 3.2632 -1.1001 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7703 3.9684 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 2.9897 0.2021 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3866 2.6101 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8863 3.1840 -2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 3.3983 2.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 3.6150 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 1.9659 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 1.3733 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 0.5036 2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 1.2230 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8461 0.1303 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6894 -1.0703 -1.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9463 4.1170 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 0.0847 3.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 -1.8960 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -1.6420 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -1.6537 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -2.2106 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.8204 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 -1.0368 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -1.7627 1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -2.2726 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -2.0724 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -2.4118 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 -2.4809 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -2.3205 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -2.6077 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -1.5165 2.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -2.6040 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 -2.6363 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2111 -3.4884 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 2.9594 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 1.3635 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 0.9399 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 1.5677 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 1.6461 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 4.2082 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 3.7639 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0618 4.5732 0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 4.6142 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 3.8266 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 2.3577 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 4.1215 -2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 2.5848 -3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 3.4287 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 3.1585 3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 3.3819 3.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 4.4306 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0771 -1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 3.1801 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 4.5120 1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1433 3.9282 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 1.8192 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9443 2.8356 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 1.5279 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1619 1.2502 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -0.0150 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 3.4183 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 4.6645 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 4.8506 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -0.5321 3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 0.9830 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -0.4404 4.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 -1.4047 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 -2.8811 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -1.7379 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -0.8319 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -0.5945 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -2.3433 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 -1.4501 3.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -2.7154 -2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4781 -2.5960 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 -4.0547 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -4.1579 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2007 -3.1757 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 -2.6775 3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1748 -2.5686 -3.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 -2.8943 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 68 1 0 0 0 0 3 19 1 0 0 0 0 3 73 1 0 0 0 0 4 21 1 0 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 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 53 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 54 1 0 0 0 0 18 21 1 0 0 0 0 18 24 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 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 0 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 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 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 $$$$ XEO00422 Sodium fluoride F-18 M END $$$$ XEO00423 Sulfamethazine -OEChem-04222009373D 33 34 0 0 0 0 0 0 0999 V2000 -0.6325 2.2834 0.1558 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 3.1825 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 2.7447 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 1.7680 1.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -0.4700 1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.8394 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -2.7432 -0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 0.8074 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 0.4476 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -0.0122 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 0.6454 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -1.5511 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 -0.7317 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -1.1915 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -1.5028 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 -0.2336 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -1.4418 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -2.7684 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -0.0720 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 1.7415 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 1.0663 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 0.2470 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 -1.0021 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -1.8220 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -2.2875 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -3.0348 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -2.6627 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -3.5851 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 0.9362 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -0.2351 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.7863 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -3.0055 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -3.3385 -1.4360 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 $$$$ XEO00424 Sulfonamide -OEChem-04222009373D 19 19 0 0 0 0 0 0 0999 V2000 2.1384 0.0001 0.1038 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 1.2598 0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -1.2596 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 0.0003 -1.5645 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 -0.0006 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.0001 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 1.2080 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 -1.2079 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 -0.0001 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 1.2079 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -1.2080 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 2.1605 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 -2.1603 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 2.1557 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -2.1560 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 0.8613 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -0.8606 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3121 0.8748 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 -0.8762 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ XEO00425 Titanium dioxide M END $$$$ XEO00426 Undecylenic acid -OEChem-04222009383D 33 32 0 0 0 0 0 0 0999 V2000 6.2965 -0.8123 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 1.2443 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 0.4194 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -0.3272 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -0.5103 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3856 0.6022 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 -0.1462 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 0.2376 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 0.8283 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -0.7102 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2776 0.2238 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 0.0251 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5968 -1.0746 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 1.0042 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 1.1356 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -1.0367 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -0.9197 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -1.1088 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 -1.2140 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 1.2828 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 1.2259 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 0.8726 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 0.9116 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -0.8516 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 -0.7323 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 1.4081 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 1.5466 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -1.3378 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 -1.3550 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0977 0.9382 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6382 -1.3791 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -1.8564 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1465 -0.3232 -0.1242 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 $$$$ XEO00427 Vardenafil dihydrochloride M END $$$$ XEO00428 Menadione -OEChem-04222009353D 21 22 0 0 0 0 0 0 0999 V2000 1.3588 2.3003 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -2.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.6927 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.6604 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 0.0500 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 1.1120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -1.6942 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.2427 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.6652 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -1.0435 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 0.4998 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 1.2804 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -0.0711 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -2.0229 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 2.7254 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 -2.0911 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.3454 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 1.1035 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.1028 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 2.0358 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -0.3678 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO00429 Pyrantel -OEChem-04222009593D 28 29 0 0 0 0 0 0 0999 V2000 3.4107 -1.3436 -0.6106 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4442 0.9678 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.2703 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 0.5576 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 -0.7530 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 -1.7625 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 0.0161 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 2.3790 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 0.4185 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -0.4493 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -0.1774 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 0.9351 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 0.8354 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -0.3535 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 0.4396 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 1.3179 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 -1.1342 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -0.5883 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -2.6879 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -2.0161 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 2.9159 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 2.4987 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 2.8561 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 1.3997 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 -1.4069 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 1.7955 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 1.5968 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7503 -0.6881 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO00430 Hydroquinone -OEChem-04222009303D 14 14 0 0 0 0 0 0 0999 V2000 2.7558 0.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -0.0001 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.1522 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -2.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.9202 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -0.9203 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO00431 Proguanil -OEChem-04222010063D 33 33 0 0 0 0 0 0 0999 V2000 -5.6938 -1.7340 -0.2356 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.6455 0.2458 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 1.4907 0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 0.0738 -0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 0.3069 -1.9426 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 2.2214 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -0.8606 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 0.3767 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -2.1013 0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9474 0.7220 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -0.0936 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1752 1.3557 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 -0.6702 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 1.1885 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3341 0.5961 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -1.4299 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2641 -0.7967 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -1.0683 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 0.2368 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 1.2582 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 0.5990 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -2.2958 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 -2.9819 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -1.9917 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 2.4510 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 2.4404 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 -1.2008 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 1.1030 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -2.5144 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 0.7173 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 0.2588 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 3.0570 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 2.1816 0.3482 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-04222009483D 53 56 0 1 0 0 0 0 0999 V2000 4.4153 0.5444 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 0.2701 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0957 -1.0080 0.0885 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3294 -0.8490 0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0384 0.3204 -0.1163 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3142 -0.2373 -0.3329 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9964 -2.1097 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 1.4182 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -1.6693 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5533 0.4575 0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1182 -2.1578 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 1.5826 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 0.7097 1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -1.9877 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 -0.8957 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 1.4028 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 1.9702 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -0.2951 -1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7858 1.3356 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -1.1228 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 2.7382 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 -0.0744 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -0.3427 -3.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -1.2264 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.6000 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 0.0534 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -3.0858 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -2.2006 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 1.1639 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 2.3626 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 0.8897 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0676 -1.6886 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 -2.3781 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -2.9524 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -2.4858 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 -0.0670 2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 0.8956 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -1.7350 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -2.9451 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 1.1394 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 2.4404 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 1.7522 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 2.5668 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 2.6395 2.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 1.3803 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 2.0415 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0783 1.6398 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9079 -2.1130 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 2.8910 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 3.5687 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2785 -0.2663 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3295 -0.1568 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4077 -0.3848 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 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 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 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 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 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-04222009513D 48 51 0 1 0 0 0 0 0999 V2000 -4.3676 -0.0661 1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 -1.4160 -1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 -1.8842 -1.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.2992 0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0829 0.7813 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2539 -0.0939 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2862 1.3515 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0444 1.6805 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -0.8327 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 1.0260 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 0.2824 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -0.3766 2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 1.4171 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 1.8627 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -1.4727 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -0.0047 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 2.0522 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.7372 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.0283 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 -1.6958 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 0.2946 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -1.8871 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -1.0267 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -0.0808 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 2.2132 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 1.7447 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 2.7005 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -1.6866 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 -1.2035 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 1.7841 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 0.6601 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.2519 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 0.3367 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 1.8725 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 2.2320 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 1.0102 2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 2.8152 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 1.1593 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -2.2566 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -1.5927 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 2.7976 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 2.4424 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 0.0205 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -0.4925 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -1.7021 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 0.8641 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -2.5325 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -2.5209 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 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 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 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 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 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 $$$$ XEO00434 Manganese chloride M END $$$$ XEO00435 Urethane -OEChem-04222009383D 13 12 0 0 0 0 0 0 0999 V2000 -0.2530 0.4888 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.2357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 0.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6431 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -1.0901 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -1.0901 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -0.4138 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 0.9310 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.9310 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6732 1.9409 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 0.7567 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO00436 Mibefradil -OEChem-04222009493D 74 77 0 1 0 0 0 0 0999 V2000 5.6610 2.2905 -1.1393 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -2.7849 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 -1.2415 1.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 -3.1890 2.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 -0.5775 -3.0028 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0733 2.6019 -0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 2.4118 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.7370 -0.5277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4121 -1.0215 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6551 -2.3911 -1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9814 -2.0034 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2869 -0.7729 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.1362 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -1.3866 -2.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -0.3436 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -1.5149 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -2.5370 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -1.3192 3.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 0.8987 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 0.4887 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 1.7131 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -2.3888 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 1.5070 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1591 -0.2629 -2.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -1.1219 -4.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 1.0588 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -3.5984 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 2.2157 -2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 2.4066 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -4.2882 2.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 2.7420 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 2.6197 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 2.9587 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 2.7167 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2791 3.0524 2.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.9340 3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 -0.3420 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.9141 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -3.2368 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -2.8565 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 0.0042 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 -0.2087 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 -1.9383 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1297 -0.8720 -2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -1.9475 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -2.3439 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6966 -3.2156 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -3.1527 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -1.7790 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.7505 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -2.0797 3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 -0.6677 3.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 1.1085 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 0.3491 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 2.5129 1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -1.0604 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 -0.1982 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -1.3238 -4.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9609 -2.0560 -4.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -0.4114 -4.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 1.0114 -3.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 1.2509 -2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -4.2997 1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -4.0551 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 2.0709 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 3.1412 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 2.6342 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 -4.7696 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -5.0126 3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -3.9089 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 3.0691 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 2.6258 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 3.2243 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 3.0121 4.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 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 0 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-04222009393D 41 43 0 1 0 0 0 0 0999 V2000 -0.8019 1.2308 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 -2.5451 -1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3517 1.0760 -0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 -0.6970 0.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 -2.0405 1.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.7369 0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -1.3807 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.4177 1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5670 1.6679 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 0.3360 -0.3862 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6142 -1.6325 0.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9181 -1.8261 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 2.2224 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 2.7313 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 0.1576 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -1.6107 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -1.2655 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 -0.1949 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 1.1373 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -0.5556 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 2.1290 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 0.4362 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 1.7786 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 -0.4852 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 0.1926 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -2.4585 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 1.4761 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6724 3.0921 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 2.5572 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 3.6467 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 2.3779 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 3.0119 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -1.0113 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3150 0.9762 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4453 -2.1891 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -0.9646 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 1.4206 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -1.5979 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 3.1743 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8642 0.1634 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3451 2.5508 0.5901 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 7 11 1 0 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 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 15 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 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-04222009593D 68 71 0 1 0 0 0 0 0999 V2000 -0.5289 -2.0859 0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -0.7944 2.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 2.0849 2.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 1.8919 0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 0.7664 -4.9842 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3548 -0.8253 -3.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 -1.3006 -0.1883 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6368 -2.2079 0.9658 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6621 0.2204 -3.9438 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9384 -2.2583 0.5142 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3299 -3.6173 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 -1.1181 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 -3.7612 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 -2.5739 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 -0.1812 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.1537 0.9859 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4790 -1.2513 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 -1.3335 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 1.0485 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 0.1587 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -2.3508 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 0.7879 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3061 -0.9949 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 1.2637 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 1.9726 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -3.7728 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 0.2146 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7878 1.9503 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 1.4744 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -1.0975 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8982 2.4030 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 3.1119 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 0.8037 -2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 2.5396 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 3.3271 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 1.9662 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 3.3854 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -2.2572 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -4.4215 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 -3.7262 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -0.1928 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -1.0448 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -4.6924 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2337 -3.8339 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -2.5861 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 -2.7023 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 0.0472 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 -0.4414 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 0.7279 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -3.0525 0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6910 0.5506 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 1.8304 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -4.2309 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -3.8608 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -4.3632 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -0.6917 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.4081 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1654 -1.7810 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -0.1439 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1225 -1.4894 -0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7292 2.5704 2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 3.8331 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 3.4438 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 4.2145 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 2.4524 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 3.3247 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 4.0649 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 3.7676 3.3813 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 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 0 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 $$$$ XEO00439 Daidzein -OEChem-04222010033D 29 31 0 0 0 0 0 0 0999 V2000 1.3932 1.8482 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.9767 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 0.3319 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -0.2120 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.5382 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 0.3524 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.7889 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 -0.8260 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.2056 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 1.5675 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -1.5780 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 1.0839 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 0.1514 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 0.1189 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.0475 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -1.2804 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 0.0114 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -0.0214 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -0.0750 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 2.4940 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -2.6183 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 2.1178 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.2162 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.1580 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -2.0945 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -0.0295 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.0886 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -0.5021 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 -0.2312 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00440 Roxithromycin M END $$$$ XEO00441 Silybin -OEChem-04222009483D 57 61 0 1 0 0 0 0 0999 V2000 1.8496 -0.0580 0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -2.8785 0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -0.2457 0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6733 -0.9779 -2.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 -3.7225 0.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 0.4216 -2.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0570 1.4730 -1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 2.2706 -1.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0022 1.6240 3.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9999 3.4580 0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -0.5790 0.9169 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4326 -1.9054 0.2267 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8830 -1.0125 -0.3276 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4629 -1.4934 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -0.1838 -1.6081 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8793 -1.0139 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -2.3800 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 0.4991 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -0.5693 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7412 -2.5062 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -2.8592 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 0.2821 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 -3.3039 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 0.6027 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 0.3350 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 0.8965 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 1.0946 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 1.1934 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 0.6920 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 1.8900 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 2.0879 1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 1.2853 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 1.5310 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 2.4858 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 1.5668 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 -0.7564 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -1.7971 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -1.8905 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 0.7076 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 0.4981 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -2.7400 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -1.8488 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -3.5900 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -4.3698 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 0.4455 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 0.7946 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 0.4971 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -0.3981 -3.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 2.5438 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0097 1.9937 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -3.5155 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 1.8818 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 1.3835 3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2834 3.7525 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 1.9883 -3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 0.5052 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 1.6841 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 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 $$$$ XEO00442 Chlorobenzene -OEChem-04222009423D 12 12 0 0 0 0 0 0 0999 V2000 -2.6710 0.0000 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 0.0001 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -2.1569 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 2.1484 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -2.1485 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9262 0.0000 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00443 Mecobalamin M END $$$$ XEO00444 Zinc chloride M END $$$$ XEO00445 Vildagliptin -OEChem-04222010073D 47 50 0 1 0 0 0 0 0999 V2000 -3.4518 1.7245 2.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 -1.9599 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -1.1996 -0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 0.1718 -0.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -1.0926 1.8535 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -0.6443 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3011 0.8614 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 0.7509 -1.4429 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1679 -1.2139 -0.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8743 0.2822 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.1697 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 -1.7888 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5483 1.6637 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 -0.2895 1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -0.4014 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -0.1386 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 -0.7377 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 -0.2418 -0.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9375 1.6264 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 1.0271 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 2.1480 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 -0.7175 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 1.3260 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -2.0317 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -0.2552 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 1.1418 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -0.4609 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 1.0225 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -2.3881 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -2.4704 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 2.5084 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 2.1109 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 0.1097 1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -0.8534 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 -0.0014 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -1.0533 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -1.8178 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3621 2.0663 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 0.4545 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 0.5060 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -1.0405 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 1.9977 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 1.8872 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 1.1099 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 1.0710 -0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 2.2717 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 3.1095 -0.7923 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 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 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-04222009363D 36 37 0 0 0 0 0 0 0999 V2000 -0.2026 -2.3916 -2.0387 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -3.5923 0.3191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -3.5009 0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 1.8651 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 1.9696 0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -1.1768 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.3724 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -0.3128 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -2.5534 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -0.1910 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.3062 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 0.1976 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -0.2191 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 0.5607 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 1.0845 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 0.9494 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.5591 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 1.1309 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 1.2109 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 2.4198 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.0563 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -1.5218 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -0.6269 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 0.2147 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 0.1299 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -0.6681 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 0.6988 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 1.5904 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 1.3748 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 0.6208 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 1.6379 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 3.1436 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 2.9685 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.0786 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 2.6974 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 2.5377 -1.8718 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 $$$$ XEO00447 Benzoic acid -OEChem-04222009293D 15 15 0 0 0 0 0 0 0999 V2000 2.3067 -1.1843 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 1.0837 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 1.2278 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -1.1878 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 1.2003 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -1.2153 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 0.0629 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 2.1900 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -2.1407 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 2.1298 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -2.1661 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -0.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -1.1536 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO00448 Stevioside M END $$$$ XEO00449 Artemisinine -OEChem-04222010073D 42 45 0 1 0 0 0 0 0999 V2000 0.7497 0.4439 -0.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 2.3029 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 1.7879 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 0.5367 0.3619 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 1.5665 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -0.2273 -0.2007 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0181 -1.3985 -0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4217 -0.8145 -0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8504 -2.3796 0.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1931 1.1729 0.6570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7317 -1.8276 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -0.8848 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -2.9013 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 0.2685 -0.8543 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2543 1.7502 -0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9520 0.8867 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 -3.5482 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 1.2242 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 -0.3301 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 2.3715 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.9550 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -1.3671 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -1.8480 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 1.0014 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -2.3443 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -1.2993 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.3392 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -1.2622 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -3.4668 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -3.6162 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 0.8834 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 0.9965 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 1.1946 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 -4.2690 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -4.0753 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -3.2078 0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6943 -1.0324 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 -0.8552 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 0.4581 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 1.7303 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 3.3401 0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 2.5411 1.9497 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 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 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 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 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 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 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 $$$$ XEO00450 Aclarubicin M END $$$$ XEO00451 Huperzine A -OEChem-04222010003D 36 38 0 1 0 0 0 0 0999 V2000 4.5638 -0.3135 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 -0.4505 2.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -0.5586 -1.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7415 -0.0039 1.1149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4796 -0.4040 -1.2513 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6637 -0.8159 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 1.4735 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.0801 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.8408 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -0.4829 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 1.9539 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 1.0945 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -1.7814 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 0.3077 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 3.4305 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 0.2386 1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -0.2360 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -2.5310 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -0.8661 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 2.1439 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 1.5870 1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1752 -0.3853 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 -1.9291 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 1.4670 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 0.2489 3.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 -1.3096 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 -2.0530 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 0.6791 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -0.8730 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 3.9684 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 3.7797 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 3.6986 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 0.5308 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 -3.3975 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -2.9213 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -1.9073 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 4 1 0 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 0 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-04222010093D 53 56 0 0 0 0 0 0 0999 V2000 1.1770 1.5846 -1.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5355 1.9947 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 1.6418 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -0.0330 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9495 1.7371 0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -4.9549 -0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9808 -0.1129 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 -0.9178 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2288 -1.1491 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6746 -1.7132 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -1.8665 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 0.3557 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 1.0696 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 0.4521 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 0.6885 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.8807 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 1.1171 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 1.2131 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 1.7988 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.2487 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 1.3566 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 3.6010 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 -1.0240 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -2.4030 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 4.0315 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 3.0682 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -3.0321 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -3.0307 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -4.3019 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -4.3004 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -0.2919 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -1.6262 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4181 -1.8899 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3054 -0.7064 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5991 -1.1715 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -2.6834 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4961 -2.9187 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3800 -1.4060 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 0.2146 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 0.6381 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 0.9319 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 1.3759 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 1.8614 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -0.9126 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 -0.9084 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -0.2934 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 4.3300 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 5.0876 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 3.3518 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 -2.5605 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -2.5577 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -4.8442 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -4.8417 1.7793 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 $$$$ XEO00453 Asiaticoside M END $$$$ XEO00454 Dihydroartemisinin -OEChem-04222009583D 44 47 0 1 0 0 0 0 0999 V2000 -0.6267 0.5254 1.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 0.9252 -1.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 1.9447 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 1.6091 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 1.3185 -1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -0.1499 0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7346 -1.5371 0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4858 -0.3014 0.7793 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0279 -2.5795 -0.4977 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1676 0.6833 -0.8883 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1955 -1.3534 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 1.0904 0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2192 -1.4573 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -2.6964 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 1.1025 0.0181 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9894 -0.2207 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 1.8625 -0.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6183 -3.9697 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 1.0267 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 2.1772 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -1.9150 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -0.6577 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.2472 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 0.1404 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -1.5046 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -1.0594 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 1.6695 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.3436 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 -1.5077 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -3.4087 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -3.0943 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -0.2792 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1498 -0.2671 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 2.8910 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -4.3280 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -3.9657 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -4.6969 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.5427 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 2.0366 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 0.4785 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 3.1240 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 1.9006 -1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 2.3674 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 0.6084 -2.0408 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 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 5 17 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 23 1 0 0 0 0 10 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 12 17 1 0 0 0 0 12 19 1 0 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-04222010043D 72 73 0 1 0 0 0 0 0999 V2000 -1.7669 -2.2249 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 1.5483 -1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -2.7948 0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6508 -3.0803 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.8673 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -1.8195 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -1.0735 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -4.1248 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -1.3095 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -2.4513 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 -0.1016 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -0.6068 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -1.5208 0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 0.6049 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 0.3495 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.2038 -3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 -0.8562 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -1.3671 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 -0.4388 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 -2.1906 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3359 0.9323 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 1.7508 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 2.2439 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 3.0871 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 2.4115 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 1.9963 -2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 3.2504 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 3.1642 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6621 2.2147 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 4.0702 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -3.5677 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4754 -3.7921 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.8732 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 -1.6950 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -1.1711 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -2.1210 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -3.9590 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 -4.7279 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -4.7297 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -2.6229 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 -3.4002 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 -0.9338 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 0.8997 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 0.3277 -3.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 1.1358 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8453 -0.6041 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -1.8909 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -0.6689 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -0.2033 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -0.9171 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -0.2971 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -1.5670 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -2.5866 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 -3.0601 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 0.7861 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 1.4931 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2307 1.9328 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 1.9704 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 4.0633 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 3.2910 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 1.4117 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 2.2592 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 2.7937 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.9927 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 1.0478 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 3.9971 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 2.7704 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 1.6215 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 1.5203 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 3.4768 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 4.6853 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 4.7462 0.9154 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 0 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-04222010043D 69 70 0 1 0 0 0 0 0999 V2000 -1.8984 -2.2029 0.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5534 1.5552 -2.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -2.7815 0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7125 -3.0773 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -1.8563 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 -1.8207 -1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -4.1069 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 -1.0652 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -1.2903 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -2.4492 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -0.5789 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -0.0956 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 -1.5213 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 0.3752 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 0.6195 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -1.3771 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 -0.8155 2.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -0.4506 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 0.9157 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 -2.2105 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 1.7421 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 2.2335 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 3.0848 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.4131 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 1.9751 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 3.2603 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 3.1852 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 4.0984 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 2.2419 2.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 -3.5710 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -3.7867 -1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -1.6763 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -0.8647 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 -1.1722 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -2.1069 -2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -4.7181 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -3.9342 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 -4.7067 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -2.6285 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 -3.3954 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 0.0957 -2.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.9273 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 0.9368 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -0.1579 2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -0.6247 2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -1.8483 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 -0.9344 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -0.3011 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.7615 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 1.4748 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 -1.5928 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -2.6106 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -3.0779 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.5943 -2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 1.9694 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 4.0574 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 3.2958 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 1.4166 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 2.2540 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 1.9650 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 1.0266 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 2.7704 -2.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 4.0037 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 4.7697 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 4.7187 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 3.5105 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 1.5525 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 2.8031 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 1.6432 2.1206 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 0 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-04222009383D 45 48 0 1 0 0 0 0 0999 V2000 -4.7620 1.4607 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9267 -1.4867 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 -0.0248 -0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.7939 -0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7765 -0.5484 0.2415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3014 -0.6766 -0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4977 0.4622 0.5642 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8347 0.5771 0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6367 1.9243 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 -1.5894 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -0.8837 -0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1170 1.8542 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -2.0257 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 1.0389 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 0.3401 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -2.1443 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5586 -0.9066 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 1.4367 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -1.0117 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 1.3163 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 0.0936 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -0.5962 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.5829 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 0.3151 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 0.7134 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 1.8618 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 2.9029 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 -1.8324 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -2.5176 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 -0.9541 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 2.1393 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 2.6198 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -2.8580 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 -2.1226 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 1.0572 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 0.2757 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 2.0061 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -2.3488 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -3.0040 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6507 1.1966 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 -1.4893 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 2.4073 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 -1.9680 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 2.1880 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 0.8391 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 11 1 0 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 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 12 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 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 $$$$ XEO00458 Bromazepam -OEChem-04222009323D 29 31 0 0 0 0 0 0 0999 V2000 -0.7568 -4.4569 0.8210 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 3.4938 -0.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 1.2084 -0.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 1.9496 0.7942 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -0.5016 -0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -0.3230 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -0.0739 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 0.7435 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.6349 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 2.3181 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.4233 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 -1.1564 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 2.4062 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2283 -2.6952 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -2.4584 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 1.0623 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 0.7246 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.8040 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 -0.2254 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 1.2475 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -1.8363 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 3.3060 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 1.6324 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 -0.9918 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 -3.2741 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.7965 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 1.1991 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -1.5510 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -0.5046 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 18 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 12 24 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00459 Falecalcitriol -OEChem-04222010033D 74 76 0 1 0 0 0 0 0999 V2000 4.4559 -0.6800 -1.7580 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -2.4419 -0.6668 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -1.5834 -2.2042 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1372 -2.1770 1.0840 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1053 -0.2306 1.2510 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 -1.3946 -0.5774 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 0.8141 -0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7122 -0.0355 -0.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5657 -1.1480 2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.7345 0.2162 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9464 1.0934 0.6190 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1407 0.4740 -0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5472 -0.2358 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -0.5817 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 2.7814 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 1.9417 1.4818 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5518 0.7816 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 2.3843 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 2.6392 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 2.0859 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 1.1539 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 3.2667 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6047 -0.0139 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 0.7510 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -0.0042 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 0.2982 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -0.3786 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9992 -0.4977 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 -0.1191 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5339 -1.2797 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4468 -1.0519 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8924 -1.7635 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4057 -0.2523 0.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9132 -1.9805 1.1305 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3332 -1.6458 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 -2.7039 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.8405 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 0.1246 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -1.0297 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -0.1530 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -0.5377 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -1.5961 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 3.7987 -0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 2.7101 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.1747 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 1.6997 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 3.2742 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 2.7098 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0005 1.9706 -2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 3.6103 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 1.9559 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 2.8343 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9094 0.2620 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 1.7779 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 3.1293 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 3.9633 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 3.7759 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 -0.8991 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2446 1.6339 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 0.0942 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 0.6326 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -0.9121 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 1.2295 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6993 -0.7608 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 0.9050 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2160 0.5195 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8905 -3.0167 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0333 -1.6875 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6791 -2.3962 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0519 1.3839 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9464 -3.6400 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 -2.6056 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3408 -0.1245 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2232 -1.3018 2.9377 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 8 33 1 0 0 0 0 8 73 1 0 0 0 0 9 34 1 0 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 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 17 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 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 0 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 $$$$ XEO00460 Zinc sulfate M END $$$$ XEO00461 Arbutin -OEChem-04222009573D 35 36 0 1 0 0 0 0 0999 V2000 0.7023 0.5715 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -1.3783 -0.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 1.3938 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -1.4451 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -2.8044 0.4398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 3.2697 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 0.7600 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -0.7823 0.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1156 0.6856 -0.1577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9095 -1.5301 -0.2009 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7750 1.3214 0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6361 -0.7605 0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6637 2.7520 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -0.8981 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -0.7475 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -0.4959 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 -0.1894 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.0622 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 0.2154 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -0.8738 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 0.7571 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -1.7196 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 1.3440 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -0.7402 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 2.7893 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 3.3973 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -0.8732 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 1.3422 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8067 -2.6576 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 2.6844 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -1.0733 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -0.6126 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -0.0761 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 0.3740 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 0.9819 -0.4989 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 8 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 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 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 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-04222009493D 55 55 0 1 0 0 0 0 0999 V2000 2.4307 1.0571 2.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 -2.6944 0.8853 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9963 1.5339 0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 -2.5992 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 1.5522 -1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 1.6991 0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -4.6774 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 2.6330 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 1.3257 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 1.0177 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 1.4072 1.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4374 1.7242 -2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -0.1895 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3742 2.0595 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 0.7056 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 1.4521 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -0.6878 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 -1.3346 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 0.8054 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9054 -0.5880 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -3.2793 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 1.8854 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6408 -5.4225 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 -5.4751 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 3.0694 -1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 3.0201 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 2.7082 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9942 -0.0639 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 1.2590 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 2.4942 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.0783 -2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 2.7625 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 1.6502 -2.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 -0.7716 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5016 -0.5334 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1243 -0.4653 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 3.1472 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8211 1.7991 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 1.8018 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 2.5385 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.2855 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 1.4821 2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -1.0922 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 -6.0856 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -4.7581 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -6.0178 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -6.0716 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 -4.8563 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 -6.1400 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 2.6489 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 2.7433 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 4.1617 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 4.1117 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 2.6628 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3458 2.5999 0.4377 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-04222009323D 43 47 0 0 0 0 0 0 0999 V2000 -6.1547 0.0362 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -2.0625 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.4610 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 -0.7744 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 1.2172 0.2729 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6730 2.4499 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 2.5374 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 0.0317 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 1.2841 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 0.0533 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.2972 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 -1.1117 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.1867 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -1.0458 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 1.3436 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -1.1157 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 0.1699 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -1.0251 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 0.2729 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -2.1742 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -0.8549 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -1.3820 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -2.0777 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 2.2905 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -1.0075 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 3.3241 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 2.3849 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 2.6327 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 3.4223 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 2.2760 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -2.0626 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 2.2839 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -2.0847 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 -3.1393 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8304 -1.8184 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8875 -1.5397 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -2.9613 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 3.2253 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 2.5247 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3027 1.8058 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -2.0234 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 -0.2772 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5251 -0.8976 0.9306 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-04222009323D 42 45 0 1 0 0 0 0 0999 V2000 2.4626 -1.5480 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -3.6194 0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.2944 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3917 -0.1904 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 0.9362 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 0.3565 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -0.6399 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 0.0046 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 1.1801 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 1.7320 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 0.4541 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -0.5424 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -1.6424 1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 -2.7140 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 0.1049 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.2954 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 2.8475 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 -2.9580 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 3.1291 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 1.2512 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6314 -0.9439 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7488 1.3482 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 -0.8466 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5726 0.2994 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 -0.4351 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 0.7133 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -1.0557 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 0.5346 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.5343 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 0.8836 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 -0.8941 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 -0.8438 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -2.8813 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 2.5143 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 3.4952 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8822 -3.4631 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8133 3.9970 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 2.0781 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -1.8443 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1841 2.2405 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 -1.6632 -0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6491 0.3751 0.4247 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 $$$$ XEO00465 Clodronic acid -OEChem-04222009473D 15 14 0 0 0 0 0 0 0999 V2000 -0.0052 -1.6491 1.4640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -1.7066 -1.4375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 0.2305 -0.0011 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 0.2168 -0.0136 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 1.2378 -1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 1.2285 1.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.2438 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.1907 1.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 -0.6578 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -0.7116 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.6230 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 1.8023 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 1.7915 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 1.7806 -1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 1.7188 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO00466 Demecolcine -OEChem-04222009563D 52 54 0 1 0 0 0 0 0999 V2000 0.8889 -2.0985 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -1.9669 0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 0.2144 -0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -1.5099 -0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -0.5980 1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 2.2088 1.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 2.3355 0.6865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2148 3.0955 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 2.2968 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 1.0078 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 1.1564 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 0.0402 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -0.0038 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -1.0028 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 1.2009 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 0.8324 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -0.9740 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -0.9450 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 0.1534 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 1.7432 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 -0.3261 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -1.2635 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -1.0438 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -2.0374 2.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 -1.6440 1.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5003 -0.3349 -1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -0.5368 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 3.0398 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 3.8772 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 3.6456 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 1.8999 -2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 2.9866 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 3.1182 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 2.0574 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2284 1.6132 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -1.6391 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 2.3779 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8816 0.7024 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 1.7783 3.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -1.8132 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -1.5575 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.5001 2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 -3.0603 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 -1.4899 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 -0.7648 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -2.4967 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -1.3993 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 0.2046 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 -0.2258 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7043 -0.9399 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 0.3818 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 -0.3090 -2.6648 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 6 7 1 0 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-04222009543D 83 87 0 1 0 0 0 0 0999 V2000 4.6139 0.3100 -0.8133 P 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 0.5691 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8232 -0.7772 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 1.5705 -1.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -1.3215 0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -3.1085 1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 4.3750 -0.5388 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6687 2.7934 -2.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7469 -1.9377 -2.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 -0.6297 0.7628 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4233 3.2617 -0.9101 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8898 -0.1533 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 0.9378 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 -0.4229 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -0.6156 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.7977 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4491 -1.4501 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2245 0.3152 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.1699 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -1.7696 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 0.5374 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 -2.2702 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -1.0221 -3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -2.1674 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 1.2686 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 1.0310 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -3.1927 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 2.5093 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 2.2714 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 3.0106 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 -1.5807 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.5633 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 0.3544 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 -1.6011 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 1.4962 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -2.5071 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6657 -1.6737 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 1.4122 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 2.6165 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 -3.4732 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6402 -2.6400 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -3.5397 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 2.4699 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 3.6740 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 3.6007 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6234 1.0937 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1422 1.8978 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7670 -1.2464 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 0.4592 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -1.2504 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 -2.2410 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -1.2871 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -1.8275 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 1.2380 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 0.5128 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0052 -0.4420 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -2.3324 -3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -0.4083 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -0.5595 -4.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 -2.0063 -3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 0.8681 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 0.4599 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -2.7276 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -3.4429 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -4.1319 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 2.6589 3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 3.9720 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -1.4987 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -2.5989 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 0.4381 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -0.7353 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 0.7521 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -0.1107 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 -2.4778 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -0.9744 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 0.5372 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 2.6850 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2102 -4.1752 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5276 -2.6903 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2355 -4.2919 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 2.4129 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 4.5546 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7040 4.4243 -0.3604 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-04222009493D 30 32 0 1 0 0 0 0 0999 V2000 -1.8038 -0.4064 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 -2.4665 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 -0.4885 -0.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 0.7244 0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4171 2.0481 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 2.1711 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 1.0237 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 -0.2870 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 0.4579 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -1.7264 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4831 -1.5789 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 0.3596 1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 0.3107 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 0.1134 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 0.0641 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.0344 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5884 -0.2849 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 0.8117 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 2.1311 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.8949 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 3.1299 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 2.1588 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 1.1619 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 1.0394 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 -2.0935 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 -1.9134 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 0.4720 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 0.3722 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 0.0394 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -0.0511 -2.1904 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-04222009463D 47 50 0 1 0 0 0 0 0999 V2000 2.3995 -1.2986 2.7486 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 0.8798 -1.6011 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 -1.4785 -2.3245 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 0.3290 2.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -1.0317 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1745 0.9172 1.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 2.8665 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 0.4941 -0.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 1.0796 0.6658 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 1.1921 0.7664 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 -0.7181 -0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 1.9239 -0.1417 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9986 0.0752 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -0.0321 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6759 1.8640 1.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7179 0.9799 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 0.9638 -2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 -1.3064 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 0.0323 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 1.7621 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 0.9810 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -0.3901 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 1.5101 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -1.4162 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6309 2.8694 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -1.8980 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -1.9292 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 -2.8924 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -2.9237 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 -3.4053 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 2.9076 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 -0.9529 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 2.8222 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1039 1.9528 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 1.1105 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 0.5088 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.2413 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 -1.9667 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 -1.7995 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 0.3381 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3145 -1.0074 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7234 2.8691 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 3.3139 -1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 3.5103 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -3.2779 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -3.3239 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -4.1786 0.3617 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 10 15 1 0 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 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 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-04222009343D 30 31 0 0 0 0 0 0 0999 V2000 4.9158 -0.6777 0.5175 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -1.0850 1.9717 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -2.1278 0.0573 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7343 1.3114 0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 1.9750 1.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 0.9582 -0.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 1.0537 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -0.1447 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 0.1441 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 0.0497 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 -0.0637 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 2.1525 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 1.2426 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -1.3261 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 2.2469 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 -1.1642 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5887 -0.9289 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.4265 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 -2.3456 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.1559 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 1.8591 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 -0.8028 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 2.9414 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 1.3359 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 -1.4126 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 3.1022 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 -1.1384 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 -3.3450 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -3.2035 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 2.1343 1.2939 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 $$$$ XEO00471 Fluindione -OEChem-04222009513D 27 29 0 0 0 0 0 0 0999 V2000 -5.1500 0.3024 -1.1768 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 2.1469 1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -2.4900 0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -0.2405 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 1.0155 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 -1.3219 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 0.6407 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -0.7194 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -0.0976 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 1.4492 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 -1.3295 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4813 -0.7858 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5811 0.7263 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 0.8486 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -0.5276 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -0.6510 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 0.8611 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 0.1725 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -0.4593 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 2.5092 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 -2.3879 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 -1.4318 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 1.2618 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 1.4501 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 -0.9696 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -1.1872 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 1.4984 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO00472 Gimeracil -OEChem-04222010113D 13 13 0 0 0 0 0 0 0999 V2000 2.7971 -0.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 1.8631 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 0.2744 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -1.2522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 -0.5200 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 1.1370 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -1.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 2.1529 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -2.5654 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 2.7169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END $$$$ XEO00474 Maxacalcitol -OEChem-04222010063D 72 74 0 1 0 0 0 0 0999 V2000 3.6687 0.2176 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 -2.1492 1.6556 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3546 -1.8697 1.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 -2.8146 -0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 1.7484 0.3708 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0486 2.1570 -0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3109 2.1694 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2616 1.5787 -1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 1.7265 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 2.5432 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 1.8619 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7053 1.6408 -0.3008 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2410 0.2298 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.3237 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 2.5524 1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 2.0897 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 1.0850 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -0.3273 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 0.8358 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -1.8518 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 0.0576 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 -2.5646 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7706 -0.2159 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -0.6162 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0916 -1.7103 0.9536 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8491 -2.0797 -1.2256 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1434 -2.3330 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 -2.2308 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -4.0803 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 0.0258 -2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 3.2525 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 3.2685 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 2.1149 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 0.5205 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 2.4792 -2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 0.7761 -2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 2.2653 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 3.6160 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 2.0134 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -0.1163 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0311 -0.0085 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3618 -0.3891 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 3.0008 3.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 1.3068 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 2.2929 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 3.6306 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 1.4991 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 2.0148 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 3.1448 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 0.5912 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 -0.0615 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 0.0579 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 1.2807 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -2.1241 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 -2.2049 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6177 0.3196 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6872 0.1841 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -2.2193 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -2.4659 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -3.4115 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0031 -1.9293 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -2.4634 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1986 -2.8015 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 -1.1773 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -4.4682 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 -4.6003 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 -4.3435 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 -1.2278 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -0.5039 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 1.0919 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5434 -2.8227 1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -2.6616 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 22 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 71 1 0 0 0 0 4 26 1 0 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 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 12 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 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 $$$$ XEO00475 Melarsoprol M END $$$$ XEO00476 Perfluorobutane -OEChem-04222009433D 14 13 0 0 0 0 0 0 0999 V2000 -0.6200 -0.6913 -1.6391 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -1.8093 0.0869 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -0.6808 1.6350 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -1.8105 -0.0839 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 1.6829 -0.3179 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 0.5819 1.4408 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 0.3861 -0.4296 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 1.6782 0.3042 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 0.3837 0.4621 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 0.5808 -1.4419 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -0.6596 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.6581 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 0.5087 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.5072 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 M END $$$$ XEO00477 Profenamine -OEChem-04222009343D 46 48 0 1 0 0 0 0 0999 V2000 3.0189 0.6105 -1.1740 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -0.3276 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 -0.0774 0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 0.0524 -0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9181 -0.4203 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -0.5587 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 -1.7823 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 0.2142 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 -1.1480 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 1.2986 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -0.9554 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 1.7337 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 -2.1916 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 1.7016 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 -2.4388 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 2.2884 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -2.0188 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 3.0989 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -3.4909 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 3.6435 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -3.2815 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 4.0495 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.1362 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -0.0168 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -1.4861 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -1.6429 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -0.3155 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -0.1490 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -2.2973 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 -2.2165 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -0.2533 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 0.0357 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0568 -1.6418 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5030 -2.0703 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 -3.2561 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 2.1788 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 2.0302 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 2.1066 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 -2.6840 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8592 2.0400 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 -1.8735 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 3.4368 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -4.4679 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 4.3767 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -4.0948 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 5.1009 0.2367 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 $$$$ XEO00478 Pyruvic acid -OEChem-04222009313D 10 9 0 0 0 0 0 0 0999 V2000 -1.4581 -0.9961 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -1.3165 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 1.2825 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 -0.1452 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6443 1.0273 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 0.1480 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 1.6386 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.6689 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.6204 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -0.8423 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 4 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO00479 Raltitrexed -OEChem-04222010133D 54 56 0 1 0 0 0 0 0999 V2000 -0.7196 2.3500 -1.3460 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6401 0.4901 0.6859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 1.5804 -1.9715 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9107 0.9381 2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -0.2366 -2.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -4.5148 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -3.8110 -1.5687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 2.8830 -0.3603 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.0952 0.7523 0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -2.0362 -1.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -2.1625 1.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 0.3789 -0.2393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7644 2.9078 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5428 -1.0477 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 1.5830 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 2.3740 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 -0.2057 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 1.0361 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -2.1680 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 0.8939 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 -0.9107 1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.6333 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 1.3424 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 3.4118 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 1.8472 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 -0.3463 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 1.4181 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 0.6234 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 -0.8048 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 -2.6581 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 -3.5545 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -3.9864 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7835 1.0793 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 3.2315 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 3.6652 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5737 -1.2354 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 -1.1191 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 1.5739 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 -2.1433 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -2.0199 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 0.5464 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 1.3105 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 3.7846 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 4.2573 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 2.6356 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 1.7666 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -0.8701 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 0.9787 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5204 -2.4900 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9026 -4.7539 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -3.9469 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 -4.2625 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2048 0.6640 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -5.4161 0.0977 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 9 12 1 0 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-04222009573D 50 54 0 1 0 0 0 0 0999 V2000 -4.7565 -1.0400 0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 2.6341 -0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 2.9995 1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -1.9646 0.0405 N 0 0 1 0 0 0 0 0 0 0 0 0 2.1838 1.0330 -0.4032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 -1.4829 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2196 -0.0655 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2296 -0.6166 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7787 0.3994 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -2.4489 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 -1.9493 0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6527 -0.2208 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 -2.9373 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -1.0960 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -2.5524 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3141 0.8080 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 -0.3406 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 -2.1811 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 0.2931 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 0.9912 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 2.2685 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -0.6545 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 2.0235 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 0.3693 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 1.6871 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 4.0437 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -1.4186 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.1070 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -0.6705 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 0.5279 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 1.3723 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -3.4390 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -2.5514 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -2.9020 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -3.0013 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 -3.9392 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 -3.1427 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.7920 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 1.8699 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -2.5130 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -1.2622 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -2.9440 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 0.8762 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5031 -1.6774 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 3.0501 -0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 0.1320 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 2.4666 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 4.5332 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 4.2016 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 4.4670 -0.1019 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 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 28 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 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 0 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-04222009413D 51 55 0 1 0 0 0 0 0999 V2000 -0.7703 -0.6467 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -2.0388 -1.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 0.5686 1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 3.1330 -1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 1.1118 1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0176 -1.6479 1.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 0.8464 -1.7706 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1501 -0.1891 -2.2971 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4089 0.3542 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 0.1970 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 1.9874 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 -1.4097 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 0.0494 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.6594 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 -1.2197 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 -0.8760 1.1461 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3048 1.0251 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -1.1918 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 2.6472 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 0.9577 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 2.3299 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -1.4443 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.8054 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 0.3442 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -1.0374 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 -0.6041 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1005 -2.6383 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 1.3544 2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 -1.8161 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 1.2603 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 0.2258 -3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -2.1643 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -1.1538 -3.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 -1.3974 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7502 -2.0837 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -1.2255 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 3.6651 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 2.0396 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 3.0852 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -2.8845 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9329 0.3125 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 -0.3331 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5815 -1.1366 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0887 -3.0436 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 -3.2378 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 1.8900 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 1.9754 3.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 0.4135 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 -0.8456 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 -2.4469 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 -2.3086 1.7873 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 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 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 0 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-04222009373D 62 63 0 1 0 0 0 0 0999 V2000 -2.5951 -0.2290 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.5594 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -3.5237 1.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 0.3193 -2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4972 -1.5450 1.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 0.1138 2.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 -3.4350 -1.6187 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -2.2978 0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2833 -2.7074 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -1.4326 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 2.0534 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 2.0201 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 2.5632 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 0.8825 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 2.5559 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 3.1433 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 -3.3030 -3.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -4.8484 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6126 0.8683 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -2.3067 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 3.1291 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 1.9915 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 -1.3797 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 1.4267 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 3.6789 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 1.4205 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -1.9990 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 3.6727 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 2.5435 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 -1.0220 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 -0.7938 -2.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -3.1861 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -3.2748 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -1.7857 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -1.9522 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.1970 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 2.6878 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 1.0612 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 3.5806 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 1.9548 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 4.0372 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -2.2523 -3.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 -3.6969 -3.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 -3.8348 -3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 -4.9718 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4612 -5.3427 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 -5.3841 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 -0.0069 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 4.0040 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 1.9814 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -0.4668 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -1.0925 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 0.5808 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 4.5636 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -2.8833 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3078 -2.3037 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 4.5467 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 2.5443 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -1.5822 -2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -0.5457 -3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 -1.2002 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 -0.9042 2.0441 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 $$$$ XEO00483 Sodium salicylate M END $$$$ XEO00484 Sulpiride -OEChem-04222009373D 46 47 0 1 0 0 0 0 0999 V2000 4.9179 1.2515 -0.2893 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 0.6935 1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.3795 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 2.5357 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 0.5466 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 0.6756 -0.2668 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8727 0.6404 -0.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 1.4288 -1.9877 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 0.1513 -0.2187 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2482 -0.8487 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 -1.2645 -1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4824 -0.4954 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 1.2281 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0384 1.3635 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4659 1.8742 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 0.4250 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -0.1574 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.7089 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -1.5280 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 0.1817 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6725 -2.0551 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -1.2003 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -3.7758 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 -0.4018 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8697 -0.4049 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6194 -1.7147 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 -2.3456 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 -0.9868 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 -1.1164 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4742 -0.2319 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2244 1.9373 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 1.7954 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 2.2310 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9404 0.7175 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 0.3881 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6891 2.5141 1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 1.0615 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6160 2.4739 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 1.7826 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -3.1159 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7332 -1.6315 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 0.9760 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 2.3366 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 -4.3021 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -4.0920 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -4.0676 1.3864 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 $$$$ XEO00485 Suramin M END $$$$ XEO00486 Tanshinone -OEChem-04222009543D 33 36 0 0 0 0 0 0 0999 V2000 2.4303 2.1506 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -2.7707 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -2.4228 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -0.3996 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 0.8859 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.5179 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 0.9592 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 -0.0850 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4651 0.6821 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 -1.6117 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 2.0367 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 0.4840 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -1.4253 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 1.9312 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 0.6409 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -1.7296 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 1.8499 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -0.5687 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -1.7544 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -0.2171 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 1.8823 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 3.0265 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 2.8654 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -2.6986 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 2.7012 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6407 -0.6065 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 -2.7061 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 -0.8518 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0918 0.4875 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 -0.8505 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 2.4793 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7832 1.6529 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5178 2.4822 0.8943 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 $$$$ XEO00487 Thymol -OEChem-04222009413D 25 25 0 0 0 0 0 0 0999 V2000 -0.4292 2.3458 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 0.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 -0.5675 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 -0.5674 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 1.1093 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 1.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -0.3719 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 1.0979 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -1.6482 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -0.4017 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.1167 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 -0.1132 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 -0.4038 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -1.6475 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -2.2100 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.9020 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -2.3930 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 0.4669 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -0.3845 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -1.2884 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 2.3514 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO00488 Unithiol M END $$$$ XEO00489 Amodiaquine -OEChem-04222009323D 47 49 0 0 0 0 0 0 0999 V2000 -7.0142 0.1866 1.3564 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 -2.2774 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 1.5340 0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 -1.4968 -0.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 1.9606 -1.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 0.2260 0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.8691 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 1.5324 -1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 2.5814 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.6768 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6994 -1.6886 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -2.0740 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 2.8837 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 2.6368 2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -2.8943 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -0.3426 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -3.0866 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -0.2394 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.9461 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 0.7011 -1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 -1.2783 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8035 1.0481 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 1.8211 -1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 -1.1495 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3996 0.0154 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 0.1929 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 0.0258 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 1.2721 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 0.8035 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 2.4530 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 3.5697 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 0.2482 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 3.2552 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 3.6385 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1957 2.7881 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 2.6273 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 1.8192 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 3.5668 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -2.3649 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 -3.6917 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -4.0300 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 0.6606 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 -2.2001 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 1.9574 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -3.1668 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 2.6662 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 -1.9622 1.6140 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-04222010033D 73 75 0 1 0 0 0 0 0999 V2000 -8.0136 -0.9758 0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0085 1.1099 -2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -0.8998 -0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6236 -0.0775 -0.5145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5239 -0.0454 0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1423 1.3918 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.3829 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -2.3200 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -0.3947 -1.6636 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8349 -0.6323 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -0.9800 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -2.9572 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -2.0582 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 0.4522 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.8826 -1.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 0.0083 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 0.3488 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 1.2679 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2801 -0.5918 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7998 1.1113 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 0.0494 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 -0.6241 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 1.4241 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 -0.3235 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0181 1.5620 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7460 -0.4570 -0.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5365 1.6622 -0.8154 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8931 1.0201 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 2.4288 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -0.2462 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -0.0811 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 1.8222 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 2.0137 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 2.1228 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.6372 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -3.0089 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 -2.2872 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -0.1823 -2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -1.3235 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -1.6777 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 -0.0102 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -3.2076 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2972 -3.9073 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -2.0257 2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -2.5760 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 0.1784 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 1.5054 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -2.5002 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 -2.0590 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 -2.2469 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 1.0007 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0081 -0.6926 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 0.6047 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 2.3119 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5335 1.0493 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.6067 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6722 1.7660 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 -0.2015 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6479 -1.6945 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4841 -1.0078 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0361 -0.3589 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 -0.7017 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 0.8791 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6828 1.6023 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6004 2.5644 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3969 -1.0394 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 2.7330 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5532 1.0949 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3935 1.5623 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 3.4415 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 2.2983 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6202 -0.8608 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 1.5594 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 72 1 0 0 0 0 2 27 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 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-04222009503D 77 81 0 1 0 0 0 0 0999 V2000 0.1589 -0.4586 -2.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 1.4952 -3.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 1.7420 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -0.0146 2.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -4.0527 2.4704 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3982 -4.3170 0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 0.0714 -1.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -1.2589 -2.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -1.3023 -3.9241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6573 -3.5813 1.6543 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1683 -0.0800 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 1.0768 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -0.9213 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 0.4031 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 -0.6805 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 1.7738 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 0.4353 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -0.0851 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 0.3459 -0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0233 -1.4490 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 2.4950 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 -0.8626 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 2.2551 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -0.0357 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -0.8755 -2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 -0.2443 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9343 -0.8289 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 -2.4423 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 3.7515 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7272 -1.8560 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 3.5117 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -2.6459 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 4.2599 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 0.5408 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -1.6247 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 0.5970 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 -1.3089 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7592 -2.1721 1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 0.0496 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -1.3349 2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 2.7022 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 3.9814 1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 2.9455 2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 0.0181 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 1.7558 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 1.6752 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 -1.0206 -2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 -1.9236 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 0.4727 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 1.4438 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -1.3032 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9839 2.1174 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5313 -0.2627 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 1.6882 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -3.0546 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 4.3350 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7794 -2.0159 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 3.9048 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -1.8505 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -3.4191 1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 5.2378 1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.2683 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 1.6767 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 -0.9512 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6760 -0.9638 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -2.4039 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -1.0412 -4.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 -1.8861 -4.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 0.7015 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -1.7255 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 2.3057 2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 4.7351 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 3.7747 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 4.4008 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 3.2078 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 2.0669 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 3.7628 3.0518 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-04222009323D 34 36 0 0 0 0 0 0 0999 V2000 3.9515 -0.4876 2.7594 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7445 0.1490 -2.9447 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.0255 0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 2.7104 0.3688 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 -0.5951 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 0.6146 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -0.7961 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 1.0313 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 -1.1398 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 2.3489 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 1.4744 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 -1.8190 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 0.9219 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 -2.4438 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6733 3.0441 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -3.1408 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -3.4450 -0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 0.8135 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 0.5462 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 0.0315 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 0.2990 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 -0.0920 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 2.2322 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 3.0046 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -1.6419 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3496 -2.6719 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 3.2178 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 4.0103 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 2.4339 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -3.9415 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 -4.4796 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 1.1224 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 0.6485 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2348 -0.8110 0.7146 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-04222009483D 45 46 0 0 0 0 0 0 0999 V2000 4.9343 -4.3123 0.1083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 0.0230 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -2.9116 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -1.4486 0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9862 2.2639 0.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 1.6850 -0.8145 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.0596 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 3.4178 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 2.5206 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 3.0181 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7535 0.8455 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 -0.4728 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 -1.9492 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 2.8039 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 1.3977 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 1.9644 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 0.5581 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 -1.8005 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 1.4142 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -0.0122 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -0.3137 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 -0.9898 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4169 -1.6527 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -2.3289 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -2.6604 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 3.4349 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 4.4505 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 3.0468 -1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 3.7260 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7706 0.2936 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 -1.2521 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 -0.0366 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 -2.8828 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -1.4874 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -2.2270 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 3.6774 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 1.1685 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 2.2117 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 -0.2983 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 0.9449 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7904 0.4585 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -0.7753 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2425 -3.3715 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 -1.8964 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -3.1037 -0.1664 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-04222009333D 32 33 0 1 0 0 0 0 0999 V2000 3.4158 2.0529 0.4780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 0.7018 -0.5690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 -0.5979 -0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1525 1.0239 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 -0.6768 -0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 -0.7173 -0.1379 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2234 0.5153 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 -0.5651 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.6858 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 -1.5106 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 0.1685 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.4811 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 0.1980 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -0.6269 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 0.3336 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 1.7362 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 -0.0255 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 0.1570 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -1.4408 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -0.3647 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 -1.1975 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -2.1897 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 0.7987 -1.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -2.1479 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5072 0.8471 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 2.4967 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 1.9349 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 1.9171 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -1.0865 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 0.5450 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 0.2027 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0991 0.8916 0.3907 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-04222009433D 58 62 0 1 0 0 0 0 0999 V2000 3.3129 3.5541 -0.4767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -0.3295 -1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.5592 -1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -0.0566 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 0.5725 -1.4616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6617 -0.4173 0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1296 -0.4133 0.3111 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2595 -1.7648 0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8278 -0.2646 0.8067 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9902 0.9074 0.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4500 0.9153 0.7589 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6090 -1.8027 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3844 -2.2123 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -1.6392 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -1.5833 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1969 0.0556 0.1544 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8820 2.1238 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3186 0.7971 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 1.5927 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -0.2560 2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 2.1080 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 -0.2282 2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.5489 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 2.0486 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 0.7098 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 -0.6646 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -2.1680 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -0.0068 -1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -0.4697 -3.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -0.4601 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -2.5466 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 0.7901 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 0.9704 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2686 -2.6028 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 -1.5619 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 -3.2676 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -1.7218 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -2.5636 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -1.7084 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -2.4487 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6579 2.9367 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 2.5189 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 1.9200 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 2.0815 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 -0.3248 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 0.7045 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -1.0474 2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 3.0728 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -0.2521 2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.6654 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -1.0929 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 1.5562 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 -2.5320 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -2.5714 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3664 -2.5367 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 -1.5553 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 0.0259 -3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1306 -0.2089 -3.8777 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 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 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 31 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 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 23 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 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-04222009343D 74 77 0 0 0 0 0 0 0999 V2000 2.7844 0.0703 -0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 0.8789 2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 3.4824 0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 1.4279 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 1.4972 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.0153 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.9128 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.4133 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 2.8847 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 3.4976 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -0.3048 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 2.9015 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -1.7570 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.0051 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 1.4136 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5078 -1.7912 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 0.5854 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -0.9639 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -2.1866 1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 0.3135 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -2.6648 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -0.0180 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 -3.2885 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8000 -1.8318 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 -1.2199 -2.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 1.1586 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 -0.7623 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6820 0.3840 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.5370 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -3.5242 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 0.5991 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -4.0024 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 0.2673 -2.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -4.4320 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4257 0.5759 -2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 2.0342 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 0.7747 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 1.1861 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 2.0553 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 1.3475 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 2.9266 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 3.5702 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 4.0966 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 3.8009 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 3.1121 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 1.7929 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 3.3541 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 4.5807 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 0.2744 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 3.4149 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 3.0744 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -1.4915 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 0.3400 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -2.3581 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.2645 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9006 -3.8094 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -3.3771 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9591 -3.8298 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5834 -2.2334 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2360 -0.8356 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5707 -2.4633 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6623 -1.8433 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3142 -0.2073 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0302 -1.1749 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 0.8549 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -2.5782 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 2.2016 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 -1.2234 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -3.8587 3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 0.8402 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -4.7100 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 0.2474 -3.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -5.4734 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 0.7978 -2.7889 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-04222009543D 39 41 0 0 0 0 0 0 0999 V2000 -4.1777 -4.0708 -0.0382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -0.8165 -0.0017 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -1.3809 1.2495 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 -1.3265 -1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -0.1341 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 3.2042 -1.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -1.1058 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -1.1988 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -0.9279 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 -0.0819 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -1.0447 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -1.0781 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -0.9558 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -0.9891 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 1.2670 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -2.4504 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 0.9309 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 1.9149 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -2.5450 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 1.9454 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 -1.3677 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 3.2105 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 3.8055 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 5.1955 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 -1.0638 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -1.1235 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6515 -0.9026 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 -0.9616 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -3.3549 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 1.3622 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 1.0710 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 1.3863 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 1.4264 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 1.4927 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2109 -1.3742 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 3.7291 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 5.5301 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 5.8892 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 5.2426 0.4235 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-04222009343D 35 37 0 0 0 0 0 0 0999 V2000 -3.4041 0.1925 1.5825 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 4.4194 -0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 -3.1393 0.2259 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8810 -3.6096 0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 2.5665 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 1.6064 0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 -2.8034 0.4782 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5762 0.2391 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 1.1924 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8742 0.5404 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -1.0760 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 2.5733 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 0.7543 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 3.2717 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -0.4294 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.4707 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 -0.5592 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 3.2904 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -0.5511 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -1.2017 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0548 -1.4587 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -2.1094 -1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -2.2379 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 -1.7824 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4414 2.1423 2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 3.3131 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 1.4355 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -0.8274 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 2.6534 -2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 3.6143 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 4.1824 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -1.1039 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -1.5583 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3044 -2.7104 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 -2.9433 -1.4745 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-04222010013D 49 52 0 1 0 0 0 0 0999 V2000 -4.6191 0.6254 -0.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1982 0.1384 0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 0.3433 -0.2533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0634 -0.8722 -0.4892 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3547 -0.9338 0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8002 0.3419 0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4941 1.5249 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.6606 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 0.4839 -0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6056 -0.0717 0.2181 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8552 -2.1579 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2235 0.6635 -1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -2.0049 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0004 -0.8376 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -2.0620 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 -1.5382 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 1.6178 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 1.9406 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 1.5962 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -0.9501 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 0.0634 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 0.2551 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 0.1733 2.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 -0.7471 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -1.0230 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 0.1265 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 1.3585 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 2.4812 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 2.0547 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 2.4220 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 0.7471 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -3.0212 -0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -2.3437 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -0.1502 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 0.7689 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 -3.0287 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -2.0185 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -2.9808 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -2.1365 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 1.5346 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 2.5919 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 1.7806 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 2.4330 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 2.6842 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9864 2.3699 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7075 1.7885 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -1.9074 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 0.1982 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 0.2710 3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 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 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 24 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 9 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 14 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 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-04222009343D 43 45 0 1 0 0 0 0 0999 V2000 1.8740 1.9617 0.5673 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 1.2081 -1.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 2.8327 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 2.4425 1.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 0.1108 -1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 0.4515 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 1.2852 0.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -1.4880 -0.3270 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7196 -0.0941 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7046 -1.8639 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6957 0.2900 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 -1.3259 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 0.7898 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -1.0438 1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 0.9928 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 0.5218 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 0.1439 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.2019 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 -1.7336 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.9926 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -1.3383 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2463 -2.9486 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 -2.2157 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7561 -0.1283 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -1.6157 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 -2.9372 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 0.8713 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 0.8950 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -1.9566 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -1.6221 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.8453 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 1.8209 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 -1.5028 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 -0.9456 2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 0.2965 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 1.1118 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.7054 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 0.0844 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -1.2899 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4504 -1.9077 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -3.6898 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 -3.4330 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 -2.6775 -0.3710 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-04222009533D 70 73 0 0 0 0 0 0 0999 V2000 -2.2927 -2.9146 -1.7596 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 -0.9440 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -0.1860 1.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 -2.0306 0.7551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 3.1917 -1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -3.9742 -1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -2.8689 -3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0709 0.1601 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 -0.5172 1.2716 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -1.4006 -1.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 0.6552 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 1.7805 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 1.1097 2.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0318 3.0762 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 2.4064 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 3.5140 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 1.2773 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.7684 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 -0.1712 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 1.2241 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 2.1544 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 1.3475 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -1.7336 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 0.1290 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 -1.1551 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 2.8251 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 -2.9910 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 1.7043 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -2.9724 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 3.3006 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.7383 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -2.9359 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 -3.4896 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -2.4368 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -3.4714 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -2.4186 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 4.2491 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 -0.1784 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 1.9780 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 1.4697 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 0.3278 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.2687 3.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 3.8678 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4507 2.9474 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4323 2.2268 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.7306 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 3.7994 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 4.4045 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 0.8124 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 1.8122 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 3.2033 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 2.1252 2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 0.9317 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2334 0.7789 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 2.3755 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -1.8115 2.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 -1.6616 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 3.3105 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -3.8717 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -3.1287 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 1.2727 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -0.6216 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 4.1142 -2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -3.9060 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -2.0336 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -3.8758 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 -1.9898 -2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 4.4812 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 3.9397 -3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 5.1609 -2.1911 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 $$$$ XEO00502 Glucosamine -OEChem-04222009563D 25 25 0 1 0 0 0 0 0999 V2000 0.6906 1.1468 -0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -2.0393 -0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 -2.4770 0.3336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0619 2.6798 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 0.9406 0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 0.5683 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.0580 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3650 -1.2557 -0.2328 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5960 0.3364 -0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2316 -0.0826 0.2354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6116 1.4224 0.2643 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6639 -0.1817 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -1.2306 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -1.3559 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 0.3926 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -0.0377 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.4894 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 -0.1714 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -1.0834 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.5339 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -0.1883 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -1.9049 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 -2.6944 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 3.3670 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 1.7388 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO00503 Lornoxicam -OEChem-04222010123D 33 35 0 1 0 0 0 0 0999 V2000 -6.3174 -1.8757 0.5259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 1.7937 0.2990 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -2.1507 -0.1456 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 2.7155 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 1.9659 1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -2.2234 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -0.0353 -2.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.5205 -0.5207 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0329 -0.0572 0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -0.2571 1.6025 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 0.3237 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 0.1710 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3489 -0.8141 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -0.9168 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 0.1434 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 2.6993 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.0147 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -1.1753 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4379 -0.2072 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 -0.2941 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -0.4420 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 -0.4012 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 -0.4975 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0994 0.9247 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 3.6257 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 2.6434 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 2.7524 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 0.0028 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -2.2218 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.2588 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -0.5139 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.4389 2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2211 -0.6123 0.6103 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-04222009553D 33 34 0 0 0 0 0 0 0999 V2000 2.4378 -2.4779 1.2462 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 1.9199 -1.1192 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -3.7121 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4776 -2.4429 0.9921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.4386 0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 -0.0782 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 0.3571 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 0.7212 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 1.9561 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -1.3967 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 1.5919 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 2.3913 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.1197 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 2.8112 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -0.9794 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 1.0839 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -2.5386 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -0.6381 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 1.4252 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 0.5642 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 0.3842 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 -1.6461 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -1.3385 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 1.9460 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 -1.4360 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 3.3492 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 2.1996 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 3.4494 1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2096 3.4493 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -1.2978 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 2.3614 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 0.8301 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6684 -4.4525 -0.2931 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-04222009303D 33 34 0 0 0 0 0 0 0999 V2000 -1.3636 3.0246 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.6738 0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0703 -2.3711 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -0.6100 -0.7547 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.7944 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -0.6075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -1.8778 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 -0.9972 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 -2.8618 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -1.8247 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 0.7654 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -0.0792 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 1.6950 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 1.2770 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0269 0.5423 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 1.6577 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1024 3.3879 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -2.8116 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -1.0685 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -3.9263 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 -1.9117 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -2.6566 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -2.9350 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 1.0364 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -0.4036 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 2.0117 -0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 -0.6075 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 2.6144 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 1.5023 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8151 1.6892 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 4.4796 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 3.1112 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 2.9900 1.8672 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-04222010053D 31 32 0 0 0 0 0 0 0999 V2000 -5.3247 0.1879 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -0.5301 -1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 0.5834 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 1.8193 -0.2551 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5046 -0.0503 0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -0.2274 -0.1459 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8965 -0.4104 -1.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -0.4830 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -1.2157 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 1.1704 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 -1.0032 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 1.3303 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -0.2135 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -0.4074 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0487 0.6227 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -0.6874 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5008 -0.4855 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8993 -2.1182 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -1.3642 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 1.1215 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 2.0426 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3865 -1.8416 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6963 -0.9420 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 1.4734 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 2.2070 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 -0.0749 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 -1.1101 1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 -1.3667 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 -1.4348 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 -0.0437 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 0.2080 1.4827 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-04222009373D 59 63 0 0 0 0 0 0 0999 V2000 3.1213 -3.0231 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 1.0659 -0.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7040 2.2080 0.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -3.9098 0.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 -1.5639 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 4.6245 -0.3466 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 2.7658 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 4.8715 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 3.7995 -0.5668 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 -0.6455 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -1.9528 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 -0.8255 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -1.7742 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2010 0.4506 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7943 0.1188 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 0.7246 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1485 1.3574 1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -1.2155 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 0.4392 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -2.9794 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -2.8918 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3328 -2.2252 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0911 -0.5684 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7349 1.9052 -0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8891 2.5382 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 1.8531 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 -4.0037 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -1.9113 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -2.8456 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -3.9599 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3421 -1.8675 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 -1.9020 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 2.4071 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6822 2.8120 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 2.8318 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 3.2918 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 0.1279 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0802 -0.2920 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 -2.7270 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -2.3328 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 -1.1627 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9399 -1.6189 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -1.0041 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -1.4514 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0420 0.0267 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5329 1.1561 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -0.7629 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 -3.2812 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1452 -0.3358 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3522 2.1188 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8478 3.2446 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -4.8376 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -1.1129 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -4.7655 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -1.0395 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4160 -2.6898 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2587 3.7315 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 3.8801 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 5.8148 -0.6317 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-04222009483D 54 57 0 1 0 0 0 0 0999 V2000 5.1765 0.6001 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -0.8460 1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 0.0240 -0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7370 1.0536 0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9425 0.2532 0.6962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5371 1.1527 -0.6386 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5703 2.3139 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 1.7964 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -1.3530 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -0.2396 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -1.3600 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 0.3368 -1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 2.2336 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 -0.4574 2.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -0.2038 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -0.4189 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 2.0819 -0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 0.7204 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 -1.6941 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 -1.7421 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 0.5868 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -1.9227 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -2.1739 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 -0.7419 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 0.7352 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.4629 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 2.9895 1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 2.8730 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 2.3288 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 2.0571 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 -1.6417 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -2.1328 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -2.3521 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.2667 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -0.4657 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.4503 -2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.2615 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0852 3.2289 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 2.1737 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 -0.3402 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -0.0280 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -1.5287 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 2.1980 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 2.8807 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -2.2880 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 -1.9115 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 -1.7692 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -2.6065 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 1.4396 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -2.0299 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 -2.8252 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -3.2527 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 -1.9633 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 -1.6756 -0.6757 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 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 25 1 0 0 0 0 5 8 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 13 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 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-04222010033D 41 42 0 0 0 0 0 0 0999 V2000 -4.4911 -1.9927 -0.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4824 -0.2129 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 2.4305 -0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 -3.0349 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -2.4162 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 0.2121 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 1.0329 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 0.3554 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 -0.7054 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 -0.2828 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1819 0.1878 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5255 1.9261 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.7606 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 1.5036 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 1.4737 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2104 1.6332 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 0.6596 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -0.5952 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 1.2233 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 1.7987 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 0.6845 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -2.1114 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 -2.9470 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2648 -0.0622 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 -1.0022 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 2.9551 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 2.2044 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 2.5504 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -0.7446 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 2.5479 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -0.4175 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 -1.4410 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 2.7945 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 0.8139 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2024 -2.6782 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4731 -3.0188 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7472 -3.9221 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 -0.6476 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3299 0.9928 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2729 -0.4316 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -3.9409 -0.3780 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-04222010023D 50 49 0 0 0 0 0 0 0999 V2000 -5.2893 -1.4106 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 0.2709 1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 -2.0959 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 -2.7558 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -1.7718 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 1.3387 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -3.1659 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5744 1.0786 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6566 2.5467 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -0.1148 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -1.1604 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -3.8881 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 2.8044 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 0.1571 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 1.1878 1.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 2.2294 -2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 1.2571 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.9129 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8955 1.9456 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4958 -0.3661 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -2.7796 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -1.1966 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.0674 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -3.6451 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -1.1527 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -2.7000 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 0.4379 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 1.4977 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -2.2734 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -3.8185 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 1.9733 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 0.8940 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 3.4435 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 2.4363 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 0.0723 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -1.0176 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 -1.8359 3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -4.8087 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -3.2536 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -4.1532 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 3.4904 -2.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 0.5071 3.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 0.7907 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 1.9281 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 2.4802 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 0.6613 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6808 0.5353 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 2.4766 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 2.5173 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 -1.5930 0.9630 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 $$$$ XEO00511 Silver nitrate M END $$$$ XEO00512 Benserazide + levodopa M END $$$$ XEO00513 Acenocoumarol -OEChem-04222010113D 41 43 0 1 0 0 0 0 0999 V2000 -2.6378 -0.6615 1.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 0.8423 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.2111 2.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 3.6354 0.7905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -2.4109 0.5462 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7592 -2.8859 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -2.2680 -0.3708 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2741 1.3183 0.4368 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0367 0.5790 0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 2.4731 -0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 0.3660 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 0.3809 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -0.3665 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 0.0427 1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -0.3316 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 0.1905 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 3.6124 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -0.8681 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 -1.2045 -1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -0.6824 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 -0.6071 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -1.3798 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 4.7575 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6253 -1.5909 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 -1.3303 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 -1.8218 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 1.7907 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 2.9445 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 2.1462 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -0.2133 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 0.7270 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 -1.7300 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 -0.7939 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -0.2614 -2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 4.3859 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 5.4935 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 5.2363 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 -1.9717 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7590 -1.5126 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 1.1893 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 -2.3834 -0.0775 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-04222009363D 46 47 0 1 0 0 0 0 0999 V2000 1.9940 2.0443 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 -0.4647 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 3.3819 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 -2.2540 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -3.4915 -1.2831 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0310 -2.1790 -2.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.5307 -1.9155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -2.6025 -1.4266 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8465 0.5338 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2407 1.7802 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -0.0166 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 -0.5326 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6627 2.2101 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3963 0.4739 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -1.0639 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 2.5118 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 -0.9777 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 3.3947 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 -0.0282 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -1.0637 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 -2.0549 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5392 -1.9687 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -2.5073 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 2.6624 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -1.3590 1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3835 2.0407 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 0.8422 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 1.8749 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.7038 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 -0.5672 2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 4.1331 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 3.0783 -2.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 3.8980 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 0.7713 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -0.8712 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -0.3605 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -2.3205 3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -3.2775 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 3.7372 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 2.5058 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -0.7602 2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 -1.9646 2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 -1.9971 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 2.4894 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 0.9619 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 2.1738 -0.4843 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-04222009483D 33 35 0 1 0 0 0 0 0999 V2000 -7.2831 0.6113 0.1048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -1.3347 0.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 1.2137 0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 1.3874 1.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 0.8172 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -0.1499 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0506 -0.5169 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 0.0940 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 0.4683 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -1.2238 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 -1.8367 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -2.2267 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 0.3690 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -0.0737 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 0.0916 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9558 0.8868 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -0.9972 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.3420 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 -0.8369 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7543 1.5023 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 0.4129 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -1.0408 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 1.4934 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -2.5894 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1007 -3.2444 0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -0.3250 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 1.3494 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 0.4749 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -1.9869 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 2.2059 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 -1.6944 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1812 2.4820 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 1.8814 1.1688 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 $$$$ XEO00516 Danthron -OEChem-04222009333D 26 28 0 0 0 0 0 0 0999 V2000 -0.0004 -2.3654 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.9787 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -2.4514 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -2.4516 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.3917 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.3919 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 1.0047 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 1.0045 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.1410 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.7540 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -1.0899 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -1.0902 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 1.7029 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 1.7028 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -0.3901 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.3905 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 1.0032 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 1.0030 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 2.7893 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.7891 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.9159 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -0.9254 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 1.5458 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 1.5454 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -2.7279 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -2.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO00517 Dipyrone M END $$$$ XEO00518 Formestane -OEChem-04222009443D 48 51 0 1 0 0 0 0 0999 V2000 -5.1636 0.8835 0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -2.0217 0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 0.2695 1.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -0.7000 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0130 0.5337 0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1739 -0.7328 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9965 0.5295 -0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4502 0.6410 -0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8423 1.8454 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 1.7237 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 -1.9826 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -1.8857 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -0.7157 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -1.9115 -0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 0.1098 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 -1.4030 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 1.7553 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2954 0.7710 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 1.0166 -1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6957 1.7265 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -0.8333 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 0.3809 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.6080 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 0.3590 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -0.7616 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 2.1734 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 2.6500 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 1.6227 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 2.6523 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -2.8467 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 -2.1550 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 -2.8278 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -2.0535 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -1.8600 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -2.8485 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 -1.7200 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 -1.7374 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.6461 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 2.7475 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -0.0501 -2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 1.6722 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 0.9107 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 0.3623 -2.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 2.0439 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 0.9463 -2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 2.4877 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 1.9349 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 -1.8149 0.7620 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 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 19 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 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-04222009363D 33 34 0 0 0 0 0 0 0999 V2000 -3.2618 1.9290 0.0715 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 1.0526 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 3.1599 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 0.8043 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -4.7175 -0.1835 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2473 -3.8532 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 1.4455 -0.7477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -3.7269 0.2558 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3089 0.1391 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -0.0258 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -0.9770 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -1.3068 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3214 -2.4230 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -2.2580 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.3590 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 1.2272 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 1.0737 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 1.5498 1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 1.2487 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 1.7250 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 1.5743 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 2.1708 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -0.8651 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -1.4165 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 -3.1042 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 3.1211 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 2.7593 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 1.4648 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 0.8393 -1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 1.6668 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 1.1358 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9362 1.9785 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 1.7116 -0.9425 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 $$$$ XEO00520 Phenacetin -OEChem-04222009363D 26 26 0 0 0 0 0 0 0999 V2000 3.0091 0.4863 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 1.4017 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 -0.7132 0.0527 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -0.4111 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 0.1919 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 0.9190 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 -1.4398 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 1.2205 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -1.1382 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 -0.4424 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 0.3021 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 0.1757 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -0.5525 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 1.7682 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4029 -2.4808 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 2.2583 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -1.9682 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -0.9385 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 -1.1943 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -1.7060 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 0.8204 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 1.0674 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 -0.3827 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9441 -1.1635 -0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 0.1693 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -1.1934 1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END $$$$ XEO00521 Phenolphthalein -OEChem-04222009363D 38 41 0 0 0 0 0 0 0999 V2000 0.0681 -0.6796 1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -2.6912 2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 2.6214 -0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 3.1224 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.1860 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -1.4870 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.5706 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 0.7058 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -2.5480 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -2.0407 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.7366 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 1.6478 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 1.3655 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 0.1850 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 0.8614 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -3.8691 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -3.0612 -2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -4.1214 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 2.3365 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 2.1772 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 0.8736 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 1.6731 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 1.9494 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 2.3310 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -0.9351 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.9627 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 1.2764 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -0.6456 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 0.3652 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -4.6838 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -3.2721 -3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -5.1442 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 3.1733 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 2.6874 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 0.5617 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 1.7887 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 2.2202 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 3.4974 -1.2749 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-04222009563D 44 47 0 0 0 0 0 0 0999 V2000 -1.8752 3.1540 0.1004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -1.2688 1.6986 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -1.7591 -2.4588 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 2.3553 -0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2482 0.6548 0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 0.4026 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -1.5697 2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -2.0114 2.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.3869 0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 0.4242 1.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 1.1454 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -0.3856 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 -0.6931 -1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 -1.3778 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -1.6280 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -1.2470 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 0.9060 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 -0.4483 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 1.1641 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 0.1929 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 -1.0900 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -2.7587 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -2.3898 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 2.0256 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -2.5372 -1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 0.9637 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 2.0784 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 2.1499 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 3.1605 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -1.7233 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.0609 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 1.6846 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 -1.8411 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -3.3679 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -2.7381 0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -3.2682 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 -2.8136 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 1.0210 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2571 2.6818 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1321 2.2082 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -3.0637 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 2.9562 -1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8453 4.1569 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 3.1811 -2.3092 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-04222009383D 76 79 0 1 0 0 0 0 0999 V2000 2.6482 0.0636 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -3.3124 -1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -2.3519 0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.6131 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -2.0794 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -0.0714 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 0.2308 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -2.9118 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.9702 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -3.1868 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -0.3252 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 1.7417 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -2.9024 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -3.2052 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -0.9308 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 2.1985 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -0.2232 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 2.6546 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 -2.9599 -0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4794 -1.4345 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 3.5680 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 -0.7267 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 4.0242 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 -1.5280 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 -1.3323 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 4.4809 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 2.5291 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 1.1156 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -1.2357 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 -0.4985 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 0.0861 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 0.8232 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 3.5962 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 2.9614 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2756 2.7255 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -0.5975 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -2.5307 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -2.1744 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -0.0121 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.9358 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -2.9698 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -3.9327 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -0.5413 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -0.9287 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -3.0497 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -4.2487 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -3.5486 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -1.8754 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 0.6542 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -2.6235 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -4.2549 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -1.0315 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 1.5203 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 0.2280 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 2.3318 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -3.6340 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -1.9071 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 3.9240 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3269 -0.6506 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 4.7352 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2652 -1.7254 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 5.5473 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2036 -2.0275 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 -0.7067 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 -3.0431 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9418 0.2853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 1.5835 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 4.6077 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 3.5928 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 3.4252 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 4.0089 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 2.3589 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 2.8509 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 2.1170 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3524 2.4423 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5949 3.7700 -0.4127 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 $$$$ XEO00524 Ticrynafen -OEChem-04222009483D 28 29 0 0 0 0 0 0 0999 V2000 1.1718 -2.1234 -1.6241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -1.9104 -1.6876 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 0.1952 0.2104 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -0.3284 0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 -1.6205 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 2.1911 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5421 -0.0513 -0.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 -0.6194 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -0.4381 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -1.2418 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 0.0935 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 -0.6808 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 -1.1512 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 0.1842 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 0.3486 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 1.4185 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 0.9875 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 2.1767 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 1.6232 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 0.9466 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 0.5815 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 0.7356 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 1.6823 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 1.3737 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 1.6471 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 3.0820 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2142 1.9893 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4136 2.1932 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 12 2 0 0 0 0 6 20 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO00525 Zimeldine -OEChem-04222010053D 36 37 0 0 0 0 0 0 0999 V2000 -5.9872 0.2794 -0.3297 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7148 2.6165 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8956 -2.9928 0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 0.2300 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 1.6238 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 1.3810 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 0.2421 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -0.9863 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -0.0726 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 0.5676 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 2.1604 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 2.8835 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.2367 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.8647 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 -0.0615 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 0.5789 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 0.2642 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -2.3874 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 -3.2254 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 2.0009 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.6977 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0809 2.2559 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 -0.3273 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 0.8150 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 2.0755 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 1.2053 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 2.8967 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 3.6631 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 1.9899 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 3.2577 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -0.5665 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -1.7053 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 -0.3089 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 0.8352 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -2.6218 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -4.1357 -0.4097 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-04222009503D 54 56 0 1 0 0 0 0 0999 V2000 -8.8088 -0.2242 2.3569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -0.4741 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 1.5123 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1557 1.0777 1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 2.8698 0.7621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 -1.2684 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -3.2982 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -3.0213 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 0.3962 -1.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -1.8671 -1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 0.3611 -0.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 0.7932 0.6314 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0859 -0.7255 0.5252 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8872 1.4588 0.9416 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9148 -1.0963 -0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7872 0.9484 0.0104 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6034 -2.5546 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2315 1.8309 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 1.4385 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4465 1.1489 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 0.2458 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 1.2728 -1.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 2.0320 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -0.5284 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 -0.7820 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 1.5442 -2.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 -0.6417 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 0.5269 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9527 -1.6894 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4404 0.6576 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -1.5587 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3664 -0.3851 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6584 1.2154 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -1.1596 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 1.2901 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -0.8560 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 1.2813 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9920 0.6343 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 3.1762 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 -0.8914 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 1.5814 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 2.9145 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 2.9105 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -1.4293 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 0.0035 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.8197 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -4.2598 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3314 2.3827 -3.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 0.6688 -3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6656 1.7948 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 1.3554 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -2.6116 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 1.5776 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8352 -2.3794 0.7376 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 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 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 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 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 $$$$ XEO00527 Aurothioglucose M END $$$$ XEO00528 Flupenthixol -OEChem-04222009463D 55 58 0 0 0 0 0 0 0999 V2000 3.2243 2.6236 1.3893 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 -3.0338 -0.3257 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -3.8657 -0.0430 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 -2.9434 -1.9400 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.4015 -0.7194 -1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 -0.5885 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 -1.1731 0.3279 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -0.7183 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0477 -1.4149 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 -0.3460 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 -1.0412 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 -0.9477 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4634 -0.8158 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -0.0068 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0221 -1.0634 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -0.3479 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 0.5591 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 0.1321 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 1.9859 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7224 1.0095 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 2.9938 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -1.1076 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 2.3627 -1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -1.4811 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 0.6216 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 4.3434 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 -0.6195 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 3.7084 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 4.6975 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 -2.8034 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -1.7373 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -0.0273 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -1.2590 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9261 -2.4825 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3882 0.7224 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 -0.5074 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 -1.7117 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -0.0178 2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 -1.9918 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -0.8604 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6304 0.2297 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0368 -1.4231 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -0.1384 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 1.0001 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9336 -2.1170 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5587 -0.4531 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -1.3921 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 -1.7918 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 1.6498 -1.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4708 0.2251 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 1.2825 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 5.1347 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 -0.8921 0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 3.9837 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 5.7449 -0.8772 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 $$$$ XEO00529 Phenylpropanolamine -OEChem-04222009473D 24 24 0 1 0 0 0 0 0999 V2000 1.4631 -0.7792 -1.4832 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 0.6147 0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 0.3433 -0.6681 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0500 0.4124 0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3482 0.1874 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -0.8631 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -1.0839 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1228 1.3193 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 -1.2278 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 1.1752 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0226 -0.0983 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 1.2391 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 1.2612 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 -0.8120 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -0.9946 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2292 -1.7599 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.9821 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 2.3144 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 1.4567 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7143 -0.1551 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -0.7225 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -2.2192 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 2.0547 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 -0.2103 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO00530 Azaribine -OEChem-04222009453D 43 44 0 1 0 0 0 0 0999 V2000 -0.1075 0.6865 -1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 -0.7614 -0.7038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -2.3395 0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 3.2811 -0.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -2.9372 -1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 1.0657 -0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -1.9166 2.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 4.3623 1.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5698 -0.6131 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.7359 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2212 0.4074 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -1.8373 -0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 -0.1270 0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5828 -0.9642 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2559 1.1241 -0.4167 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2279 -0.6566 -0.7907 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7903 2.1702 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -1.9021 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 -0.0468 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -2.6879 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 0.4273 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 4.3183 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 -0.8316 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -0.7327 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -4.1689 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 5.4159 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 0.0851 1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -0.6236 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 1.6103 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 -1.3276 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 1.7700 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 2.4947 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -2.6691 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 1.3335 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -1.7726 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 -1.0191 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -0.2562 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 -4.4327 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -4.4700 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -4.6902 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 5.7919 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5351 5.0432 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 6.2375 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 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 10 16 1 0 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 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 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 $$$$ XEO00531 Cantharidin -OEChem-04222009393D 26 28 0 1 0 0 0 0 0999 V2000 0.9284 -0.0027 1.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.0004 0.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -2.2591 0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 2.2596 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -0.7679 -0.4284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0157 0.7682 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0954 -1.0889 0.5918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0948 1.0868 0.5956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4959 -0.7651 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 0.7660 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.1253 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 1.1259 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -1.4734 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 1.4754 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -2.0604 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.0566 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.1963 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -1.1250 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 1.1211 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 1.2031 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -2.5590 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -1.2827 -2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.1587 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0092 1.1603 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 1.2866 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 2.5608 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO00532 Cotinine -OEChem-04222010003D 25 26 0 1 0 0 0 0 0999 V2000 3.3630 -0.9449 -0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 -0.2713 0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 -1.2396 -0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 0.7737 0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1232 1.7938 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 0.9715 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -0.1993 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 0.3050 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -1.2677 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 0.9473 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 -0.7724 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 0.4958 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -0.5917 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 1.2054 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 2.4925 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 2.3882 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.5407 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 0.5974 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -1.9530 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -1.8330 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.7596 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 1.7992 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -1.3202 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1435 0.9801 0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -0.9824 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO00533 Gold sodium thiomalate M END $$$$ XEO00534 Aldosterone -OEChem-04222009383D 54 57 0 1 0 0 0 0 0999 V2000 -0.0540 1.5058 -1.8728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -1.0908 -2.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -0.3706 -0.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 0.8319 1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9858 2.0575 0.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -1.0663 0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4238 -1.0941 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8634 0.0008 0.0987 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1195 0.3111 -0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5327 0.3282 -0.7829 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1531 1.4705 -0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2167 1.3839 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 -0.2739 1.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7308 -2.3279 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -2.2410 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1014 -1.8123 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 -0.8217 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -2.1948 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2952 1.6692 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -0.1901 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4609 0.1126 -2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3665 0.2767 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 1.8441 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 -0.6613 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7936 0.6905 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 1.6622 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 -0.8195 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 -1.2872 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 0.4470 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6063 2.4273 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 1.6099 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 2.1560 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.1374 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -3.0511 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 -2.8365 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -3.2078 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -2.2020 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -2.2948 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -2.0874 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -2.4366 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -2.9724 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 2.5274 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1349 1.7103 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 0.5559 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 1.0184 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -0.1347 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -0.6953 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.8964 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 2.7722 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -1.5038 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 2.2762 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 2.3813 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 1.6691 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6604 1.4637 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 20 2 0 0 0 0 3 22 2 0 0 0 0 4 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 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 28 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 10 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 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 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 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-04222009393D 47 49 0 1 0 0 0 0 0999 V2000 2.4265 -1.6857 -1.6031 P 0 0 1 0 0 0 0 0 0 0 0 0 3.9689 0.2041 0.0446 P 0 0 2 0 0 0 0 0 0 0 0 0 2.2747 1.3030 2.1955 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 -1.3778 0.9927 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -2.3641 0.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 -3.9668 1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 -1.9591 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 -1.1490 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8767 -3.1624 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 -0.7820 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 0.2051 1.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.3830 -0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 0.3384 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7777 2.5340 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 0.6865 2.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 1.6552 3.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 0.2831 0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 2.2916 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 0.6511 -0.9276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 2.9223 -1.8204 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 4.5242 -1.3048 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -2.1242 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1230 -3.3336 0.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4294 -1.1072 0.8967 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7601 -2.7011 0.4686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0836 -2.5627 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.0320 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 1.0847 0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 2.2726 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 3.2377 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 1.6671 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 -1.7973 -1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -4.0831 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -1.2132 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -3.2397 1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -1.9406 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2771 -3.5479 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -2.5765 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -4.3847 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 0.7349 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 1.4585 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 4.7619 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 5.2080 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 -3.6443 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 1.6396 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 3.3749 1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 1.1452 3.5146 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 5 22 1 0 0 0 0 5 38 1 0 0 0 0 6 23 1 0 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 17 24 1 0 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 0 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-04222009443D 51 54 0 1 0 0 0 0 0999 V2000 -5.1851 -1.1437 -0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -0.3026 0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 0.8071 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1759 -0.4294 -0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0645 0.7062 -0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7887 -0.5734 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6811 -0.3879 0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2990 0.9793 -0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5502 -1.7671 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -1.7809 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 2.1138 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 1.8156 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -0.3289 -0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4899 2.1892 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 1.1679 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -1.5378 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -0.7150 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 -0.5847 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.1239 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -1.1973 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 -0.1544 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 0.8074 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -0.3567 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 0.6816 -1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 1.0093 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -1.9841 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -2.5979 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 -1.7741 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.7183 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 2.9737 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 2.2064 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 2.6977 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 2.1371 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 -0.5190 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 3.1115 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 2.2693 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 1.3402 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 1.6119 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -1.8644 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 -2.4215 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -0.7168 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 0.0933 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -1.6579 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -0.5756 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1909 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.5503 1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8408 1.3840 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 1.9192 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -0.8075 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -2.1036 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 -0.8295 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 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 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 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 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-04222010023D 31 33 0 0 0 0 0 0 0999 V2000 -0.2476 0.6707 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -1.7292 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -2.9245 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 2.9868 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 2.1826 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 0.1621 -0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -0.5858 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 0.6095 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -0.5085 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -0.3294 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -1.8398 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -1.7204 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 -0.5884 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 1.8125 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.8539 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 1.8143 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 0.6165 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -1.3423 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 1.0230 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -1.1731 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.0095 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -2.6391 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 2.7469 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.6535 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 0.6166 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -2.2689 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.9687 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -2.4983 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 2.8036 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 2.1272 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 -0.6393 -0.6089 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-04222010023D 32 34 0 0 0 0 0 0 0999 V2000 -0.3256 -0.8658 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 2.6650 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 1.7247 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 2.8247 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -3.0185 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -0.5543 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 -0.7455 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 0.4858 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -0.7456 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.2883 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.0180 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.5360 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.7149 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.5474 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -1.9257 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -1.8685 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -0.1435 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -0.6343 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -0.0766 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -0.3998 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.3325 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -0.4943 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -2.8883 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.0715 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -0.5880 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 0.0465 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.4053 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.4118 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 2.4741 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -2.7937 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -0.3751 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -1.1700 0.3741 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 $$$$ XEO00539 Ethanol -OEChem-04222009303D 9 8 0 0 0 0 0 0 0999 V2000 -1.1712 0.2997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -0.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 -1.2120 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -1.1938 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -0.3720 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 0.9307 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 0.9052 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 0.8364 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END $$$$ XEO00540 Artesunate -OEChem-04222010063D 55 58 0 1 0 0 0 0 0999 V2000 -2.0783 -0.5840 -1.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -1.8367 0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -0.3740 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.8635 -1.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 0.9289 -0.4218 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 -0.1372 1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 -0.8852 0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 0.2705 -0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 0.1517 -0.4241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6213 0.1036 0.0016 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6774 1.5972 -0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9681 1.1533 1.0907 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1555 -0.4616 0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0470 2.6035 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 1.6177 -1.1332 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1030 -1.3038 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 2.5534 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 -2.4793 -0.3115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4864 -2.4843 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 0.9573 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4636 1.1842 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 3.0177 -1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -3.9099 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 0.3470 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 0.4017 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 -0.2998 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -0.2686 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 0.3558 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 1.9007 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4288 0.8998 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 0.0526 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 3.6233 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 2.4211 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 1.0140 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -1.3622 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -1.4467 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 3.2776 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1114 2.8716 -0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -3.3929 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -2.5076 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.5299 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 1.9877 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 1.3513 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7892 0.2486 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 2.9637 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3033 3.5098 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 3.6525 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7352 -4.4648 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -3.9084 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -4.4482 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 1.4561 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.0696 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -1.3466 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3892 0.1920 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 -0.8497 0.4674 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 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 5 20 1 0 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 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 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 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 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 $$$$ XEO00541 Motexafin gadolinium M END $$$$ XEO00542 Glutathione -OEChem-04222009543D 37 36 0 1 0 0 0 0 0999 V2000 -1.7509 -1.5088 -2.1175 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 2.0308 -0.8892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 -0.2769 1.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 -2.0946 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -1.3999 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 -1.1600 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 -0.8539 0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 0.2979 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 1.0018 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 0.9555 0.1037 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 0.9528 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 0.2273 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 0.7853 -0.5578 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8663 0.2491 0.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1809 0.9707 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 0.3012 -1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 0.4241 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -1.1415 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 0.7329 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 -0.4936 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 1.9786 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 1.0381 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 -0.7699 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 0.1108 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 1.8818 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 0.1804 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.5881 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.7446 -2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 0.6059 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8683 0.5812 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9982 1.9500 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 1.5405 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 1.6077 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 0.6226 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -1.5383 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -2.9890 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -1.9538 -0.8264 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 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 27 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 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-04222010043D 55 57 0 1 0 0 0 0 0999 V2000 -5.2540 1.7363 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7582 0.2452 -1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 0.3830 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 0.5288 -2.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0864 -1.2113 1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 0.3088 -0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3530 -0.7179 0.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8461 -0.2218 0.2456 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1595 -0.2838 0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4957 1.6678 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 1.1765 0.9225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1054 -2.1164 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 2.1828 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 0.5452 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 -2.6582 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -1.6725 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 -0.2059 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -1.1872 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 0.6702 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -2.0426 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 0.0812 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 0.3184 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 1.2308 -0.8102 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0322 -0.2856 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6496 1.5282 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 -0.8512 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -0.4441 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 2.4359 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 1.5729 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 1.0491 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 -2.0903 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -2.8353 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 3.1225 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 2.4498 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 1.1583 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -0.3829 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.0993 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -3.6168 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -2.8709 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4197 -1.2040 -1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 0.4731 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -2.1609 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -1.3614 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -0.7885 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 1.6052 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.9239 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 2.5781 1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.3735 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -3.0574 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -0.5657 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1177 0.2394 -2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 2.1380 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3162 1.6641 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 2.4027 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 1.1325 -2.7253 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 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 4 23 1 0 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 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 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 16 1 0 0 0 0 9 19 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 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 $$$$ XEO00544 Ebselen M END $$$$ XEO00545 Lucanthone -OEChem-04222009443D 48 50 0 0 0 0 0 0 0999 V2000 -3.7308 1.3834 0.1334 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 -1.6051 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -0.5506 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 0.0125 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6127 -0.8883 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 0.3646 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 0.9730 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 0.6453 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 -1.7559 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 0.4039 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 1.6591 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 2.9913 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -0.7850 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 2.2988 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -1.2578 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 3.3093 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 -0.3822 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -2.7618 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8752 0.8156 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 4.1397 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -2.6460 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 -0.9136 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 -3.1586 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3876 -2.2916 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -1.4000 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 -1.5588 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 0.8574 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 1.0527 0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 -0.9659 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9027 -1.5151 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -2.2286 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 1.3448 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 0.0115 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 2.6093 -0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 4.3383 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 -3.2856 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -2.2940 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2339 -3.5320 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 0.0330 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1073 1.0964 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0811 1.6895 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 4.0363 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 4.2149 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 5.0988 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -3.3511 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 -0.2581 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 -4.2325 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -2.6844 -0.0207 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 $$$$ XEO00546 Salicylic acid -OEChem-04222009303D 16 16 0 0 0 0 0 0 0999 V2000 0.2626 -2.1794 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 1.3945 -0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -0.6561 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.2094 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -0.9983 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4275 1.4075 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -1.0077 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 1.3979 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 0.1904 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 0.2418 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0796 2.3632 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -1.9410 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 2.3304 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 0.1831 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -2.9057 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 1.4077 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ XEO00547 Vitamin E -OEChem-04222009453D 81 82 0 1 0 0 0 0 0999 V2000 0.7439 -1.3977 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 1.4276 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 -2.3982 0.9123 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6874 -2.5672 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -1.9523 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -2.5615 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1405 -2.6928 -0.4929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0989 -2.7639 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -1.6226 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1332 -1.3155 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 -3.7271 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -0.7796 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -0.1428 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 -0.7238 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 1.2220 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6441 2.4603 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8732 -3.8345 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 2.5062 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.0589 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.0704 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 2.5701 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 0.7930 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 3.7209 -0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 0.7256 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.5588 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3455 2.5408 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 -0.1114 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 0.1538 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 1.6448 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 2.4710 2.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 3.7844 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -3.4779 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -1.7257 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -2.7160 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -1.0446 2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -3.3490 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5813 -1.6035 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 -2.8536 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -2.0402 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 -3.7475 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -2.5429 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -1.0968 2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -1.3241 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.1488 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -4.5402 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 -4.0136 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -3.6587 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -0.1245 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 -0.2983 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 1.3333 -1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 1.2066 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6488 2.4037 0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 -3.6754 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -3.9064 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 -4.7981 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 3.3902 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 1.6500 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 1.7245 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 3.4798 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 3.7245 -1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 4.6223 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6221 3.7871 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 3.4275 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.6725 2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 1.6547 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 -1.1416 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3076 0.2617 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 0.4922 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 1.1985 -2.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -0.3167 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -0.3435 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 2.6994 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 1.5140 -3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 1.4000 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 3.3469 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 2.4224 2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 1.5776 3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 4.7036 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 3.7706 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 3.8311 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 2.1425 -2.0092 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 0 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 0 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 1 0 0 0 0 12 19 2 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 2 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 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 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 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 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 2 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-04222009333D 54 58 0 0 0 0 0 0 0999 V2000 -8.6827 1.2498 1.0792 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 0.5586 -2.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 -2.1028 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -2.0595 0.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -0.1669 -0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 1.1418 -1.8465 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 -0.5268 -0.2696 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7414 0.1735 -0.0815 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1682 -0.9540 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -2.1459 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.1028 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 -2.9300 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -0.9546 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -2.8337 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -1.9787 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 0.0434 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 0.5126 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -1.3459 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1937 0.8484 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 -0.4054 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 1.2431 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.8463 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3409 -0.0177 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -0.9731 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 1.2675 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0645 0.7975 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5291 1.7211 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 2.5712 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 3.0513 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 3.4717 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.3502 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -1.8182 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -2.8109 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 0.6882 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 0.4048 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -3.4080 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -3.7316 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -0.2689 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -1.3333 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 -3.2860 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -3.6572 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -1.2211 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -2.6356 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -2.1458 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -0.7444 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 1.7110 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -1.0314 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0321 1.8700 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8030 -0.3565 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 0.2038 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 1.4108 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 2.8924 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0488 3.7751 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4039 4.5124 0.8363 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-04222009363D 35 36 0 0 0 0 0 0 0999 V2000 6.7443 0.4910 0.9845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1249 0.3426 0.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -1.4493 -1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -0.2280 0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2245 0.5855 -0.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 1.1261 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -0.9554 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 -0.1762 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 1.0472 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 -0.9858 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 0.5005 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -0.4132 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -0.1884 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 -1.2812 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 1.1066 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -1.0697 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 1.3179 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1206 0.2298 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.6689 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 1.7096 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0209 -0.4691 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -1.9849 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 0.3539 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -1.1943 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 2.0551 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5825 0.5573 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 -1.5453 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1947 -1.4753 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -0.0460 -1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 1.5404 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 1.3785 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9686 -2.2992 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 1.9808 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 -1.9271 0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 2.3361 0.3566 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-04222009363D 32 34 0 0 0 0 0 0 0999 V2000 1.4030 4.3862 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 -1.7967 0.0442 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7394 -2.7420 0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2974 2.8785 -0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 1.4124 0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2781 -1.7755 0.3932 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3678 0.5429 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 1.6650 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 0.4555 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -0.8098 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -0.5864 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 1.5950 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 2.6624 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 -0.6222 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 3.3739 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 0.4608 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -1.5954 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -1.1876 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -2.7790 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -2.3712 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -3.1668 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 -1.4347 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 3.4823 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 2.4396 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 3.2847 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 2.5343 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 0.4638 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 -1.3065 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -0.5894 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -3.3941 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4852 -2.6743 0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 -4.0874 -0.8742 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-04222009573D 51 51 0 0 0 0 0 0 0999 V2000 8.2309 1.0896 1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -0.7529 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8652 -0.0058 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7242 1.4800 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 0.0258 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 2.1131 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 1.3155 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -2.1475 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -0.9426 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -0.7068 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 2.1331 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.1585 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -0.8224 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -2.2702 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 -0.1038 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 -0.5477 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 0.2624 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3345 -0.0870 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6815 -1.4939 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 0.8629 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.7566 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -0.4394 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2944 -0.1331 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 1.6479 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 1.9667 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5152 3.1128 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 2.2521 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8695 -2.0780 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -2.8411 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -2.6130 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -1.4288 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -1.5728 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 0.0123 2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -1.7305 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 2.7968 -2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 1.5315 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 2.7639 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 0.8581 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 -2.7136 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -2.8781 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -2.3789 -1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 0.9392 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -1.5740 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 1.2896 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 -2.2157 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7554 -1.6833 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -1.7140 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8939 1.8551 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1527 1.4805 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 -0.2276 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 0.4112 2.0573 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-04222010053D 65 67 0 1 0 0 0 0 0999 V2000 -0.8487 -0.4716 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 2.3144 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2325 2.9814 1.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 4.4272 1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 3.1729 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 1.2967 -0.6919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.0552 -1.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 0.4276 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 -0.5095 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -0.4714 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2124 -1.6779 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -1.6562 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 0.7468 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 1.7139 -1.8465 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4382 2.7302 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0708 -2.7098 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -2.6662 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 1.1620 -0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2866 -3.7265 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 -3.7048 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 2.0445 -3.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 0.0937 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 3.2571 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -1.3597 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 2.5459 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -2.3775 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -2.8082 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -2.8883 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 4.2833 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2971 -3.7496 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 -3.8295 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -4.2602 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 4.6143 2.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 1.0272 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -0.0363 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 -0.8369 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 0.0209 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -0.7857 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 2.6540 -1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 3.2975 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 2.9199 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 -2.7342 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -2.6571 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 1.0394 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 1.4422 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9583 -4.5460 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -4.5078 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 1.1411 -3.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 2.7423 -3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 2.5011 -3.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 0.2362 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.2654 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -1.5149 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -1.5546 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 2.6823 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 -2.4160 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 -2.5589 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 5.0216 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 4.2940 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9129 -4.0845 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -4.2268 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 -4.9929 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 4.5881 2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 3.8740 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 5.6058 3.0577 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 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 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-04222009313D 40 39 0 0 0 0 0 0 0999 V2000 3.1077 0.3677 -0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 -0.3632 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0341 0.3370 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0357 -0.3745 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 0.4524 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 -0.3840 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -0.4433 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 0.4577 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -0.4740 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 0.4683 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 0.3529 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5848 -0.3695 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 -0.5097 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8554 0.4824 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 1.1104 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 1.0969 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 -1.0453 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -1.0333 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -1.0965 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 -1.0808 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 1.1184 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 1.0944 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 -1.1306 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 -1.1143 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 1.1290 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2964 1.1042 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 0.9691 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -0.9608 -0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 1.0128 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 1.0037 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5931 -1.0252 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 -1.0247 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 -1.1647 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 -1.1448 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8659 1.1329 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8870 1.1216 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 -0.2481 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0536 0.9309 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 0.2038 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0494 -0.9645 -0.7851 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 $$$$ XEO00554 Fingolimod hydrochloride M END $$$$ XEO00555 Hymecromone -OEChem-04222010023D 21 22 0 0 0 0 0 0 0999 V2000 -0.9058 -1.5311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -0.9534 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -1.8246 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.7354 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 1.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -0.6477 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 1.5457 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4616 -1.2288 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 2.7425 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.9777 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -1.0650 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 2.6299 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -2.3096 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 0.7492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 3.2054 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 3.2055 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 2.9875 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 1.6320 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 -0.2371 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO00556 Tolfenamic acid -OEChem-04222009593D 30 31 0 0 0 0 0 0 0999 V2000 5.0545 -0.9425 0.8024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 -2.3074 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 -2.2702 -1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -0.3479 0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2729 0.0722 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -0.5862 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 0.3446 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 -0.2913 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.1668 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6693 -0.1536 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 1.6817 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -1.7582 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7679 1.5996 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 0.9393 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 0.4101 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 2.3831 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 1.7473 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -1.6873 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -1.3519 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 1.6865 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 2.1975 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 -1.8619 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -1.6628 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -2.6815 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 2.4469 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 1.2884 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 -0.0519 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 3.4227 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 2.2944 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 -3.2461 -0.4245 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-04222010023D 30 32 0 0 0 0 0 0 0999 V2000 1.2051 2.0344 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -2.6680 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 -1.8360 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 0.6696 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -0.2771 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -0.3357 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 0.4751 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.0050 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -0.6720 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 0.2792 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -1.3435 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 1.7087 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.3457 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -1.0002 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 0.3413 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 0.2009 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 0.1698 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 0.0143 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -0.0169 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 -0.0945 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 2.6158 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 2.3903 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 -1.7845 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 0.2826 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 0.2272 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.0450 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 -0.1015 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -2.7879 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -0.1471 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -0.3074 -0.8746 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 $$$$ XEO00558 Phenol -OEChem-04222009303D 13 13 0 0 0 0 0 0 0999 V2000 -2.3622 0.0001 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 1.2080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.1559 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 2.1484 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.1486 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -0.0001 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 0.9203 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00559 Glycyrrhizic acid M END $$$$ XEO00560 Triclosan -OEChem-04222009383D 24 25 0 0 0 0 0 0 0999 V2000 -1.9929 2.6476 1.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -1.2993 1.2086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -1.7896 0.3951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.1637 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.5101 -2.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.5912 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.4855 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.2636 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 0.3342 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.0681 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -0.7824 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -0.3210 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -0.2503 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 0.3617 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -1.4885 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.5780 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -0.9166 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.5915 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -1.2373 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -0.5762 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.4429 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 0.8067 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -2.4828 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.2175 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END $$$$ XEO00561 Anacetrapib -OEChem-04222010093D 69 72 0 1 0 0 0 0 0999 V2000 5.1088 2.3236 -2.3718 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 2.2662 -0.8998 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.8961 -2.5881 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -3.3088 2.1106 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 -3.2430 0.7177 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 -1.8747 2.4070 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 -4.0393 -1.4601 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4285 5.9902 0.0433 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 5.3678 2.0885 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 5.1736 0.5975 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -1.8264 -0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -2.6243 0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 -0.5266 -2.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 -0.4337 0.9352 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 0.2960 0.8741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5255 -0.5000 -0.2156 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6311 0.0925 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.4963 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 0.3019 2.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.7102 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 1.2509 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 1.0629 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 -1.4396 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 0.4501 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 2.5379 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1085 -1.4365 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 0.4532 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -0.2638 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 2.1619 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 3.6370 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -0.4902 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -0.7879 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2587 3.4490 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 -2.0625 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -2.6206 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -1.0143 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 1.4649 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -2.4458 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5845 -2.8130 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 5.0132 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -2.2888 -1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 -2.7846 2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6750 -1.7878 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -1.3702 -3.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 1.3249 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.1390 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.3992 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 -0.7134 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.8367 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.7116 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 0.8125 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.1766 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2088 1.1841 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 2.6926 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 2.0342 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -0.4880 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -0.1990 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6771 4.2924 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6155 -3.6255 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -2.9318 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9968 -1.8202 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 -3.3933 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9915 -3.2829 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 -0.7833 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5392 -2.2758 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8842 -1.6797 -0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -2.2903 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 -1.5659 -3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -0.8254 -3.6009 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 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 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-04222009383D 51 54 0 1 0 0 0 0 0999 V2000 4.6642 0.0428 -1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 -1.1113 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -0.4415 -0.1778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6936 -0.4171 0.3659 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6115 0.7866 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0104 0.7044 -0.2885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3242 0.9469 -0.0628 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7487 -0.5806 0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5300 -1.7853 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 2.1096 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -1.7702 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 2.1491 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -1.5513 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 1.8178 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 1.0562 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -0.6111 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -0.2701 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 -1.4593 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 1.2283 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.0926 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9837 -0.7514 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 -0.3332 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 0.7453 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 0.6800 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 1.0032 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -2.0553 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -2.5917 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 2.9493 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 2.2660 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -1.7310 -1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -2.7130 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 3.0808 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 2.1833 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -1.5276 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -2.5336 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 2.7492 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 2.0402 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 2.0091 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 1.0766 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -0.5094 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 0.1110 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -1.6107 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 -1.6834 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -2.2360 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4431 1.4812 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 1.5460 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -0.0457 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -0.8089 2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 0.0633 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 -1.6750 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0648 0.9055 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 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 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 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-04222010033D 64 66 0 1 0 0 0 0 0999 V2000 3.4697 -1.7126 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 2.7807 -0.7575 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -0.7546 2.5087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 3.6472 1.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -4.0217 -0.6595 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -3.0874 -0.2628 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0909 -2.1332 1.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 2.5358 -0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 -2.2940 0.4160 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7561 1.0093 0.6555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2212 0.5593 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 2.4348 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 0.0512 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1751 1.3168 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 3.1138 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -0.6675 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -0.6974 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -0.1056 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 3.0350 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 0.9512 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 4.4934 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.5563 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 -0.9943 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6555 -1.7195 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -3.0105 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 3.3053 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -4.0366 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 2.2781 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 1.7327 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7014 0.7090 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -4.9515 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 0.5412 1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 -0.0679 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 -0.4287 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 -1.0376 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 -1.2179 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 1.0142 1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 3.0737 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -0.5239 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 0.4466 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9262 0.9123 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 1.7001 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -0.0217 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 5.1770 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 4.9164 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 4.4690 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -1.1219 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -2.4029 -2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 -3.2328 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 -3.0229 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 3.5361 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 4.2458 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 -3.7833 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -5.0338 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.9806 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 2.0414 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -4.9008 -2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -4.6983 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 -5.9694 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 1.1456 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 0.0592 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7019 -0.5669 2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9106 -1.6528 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0649 -1.9726 1.2597 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-04222010073D 62 63 0 0 0 0 0 0 0999 V2000 2.6398 -0.7090 1.5698 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -1.5163 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 0.7911 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -0.9625 0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2329 0.1469 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -0.2070 2.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6954 0.2115 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 1.4920 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 -1.4463 2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -1.0308 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 2.1362 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 -1.3236 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 -0.8788 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 3.6647 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 1.4974 -2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 4.0879 -0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 2.1282 -3.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -1.8064 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -1.7928 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -2.6679 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 -2.6411 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 -3.5159 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -3.5025 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 0.7240 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 1.8594 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 3.0875 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 2.1741 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 0.6336 2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -0.3430 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 1.0906 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 0.2907 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 1.4660 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 2.1908 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -1.5918 3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -2.3376 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5521 -0.8732 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -1.9105 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 2.0585 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 -2.2496 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 -0.5204 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 5.2529 2.4965 0.2323 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-04222010043D 62 63 0 0 0 0 0 0 0999 V2000 5.1944 -2.0693 -0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6685 1.3276 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -0.2098 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4169 1.3032 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8720 0.8737 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9285 -0.1317 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 0.0882 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1572 -1.3877 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8180 -1.1316 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9306 2.3055 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4902 2.0364 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 0.3447 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -2.3818 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 -0.1607 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.0482 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.9028 -1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -0.4834 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -0.3383 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -0.9217 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -0.8036 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -1.3793 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 0.0292 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -1.2510 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 0.1828 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2006 1.2564 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5392 -0.5150 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 1.6433 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8715 -0.1282 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3683 0.9510 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3425 0.4245 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4808 1.7494 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9704 -0.3930 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5171 0.3019 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0120 -1.9831 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7666 -1.9933 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 1.8333 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6294 3.1435 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 2.7298 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5646 2.5734 -1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2899 2.7870 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6959 1.3372 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 0.9423 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 -3.2571 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -2.5367 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -2.3905 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 -0.7310 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 0.4609 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 1.9064 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 1.0540 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -1.1026 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 0.2708 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -1.5332 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -1.9840 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 1.0626 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 -0.3969 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 0.0965 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 0.3506 1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5584 1.8023 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 -1.3558 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9078 2.4857 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5183 -0.6701 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8405 2.0897 0.6488 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 $$$$ XEO00566 Guaiacol -OEChem-04222009303D 17 17 0 0 0 0 0 0 0999 V2000 1.8947 -0.3487 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -2.3337 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -0.0221 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -1.0183 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 1.3216 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -0.6705 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 1.6693 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 0.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8286 0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 2.1480 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 -1.4416 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 2.7152 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 0.9439 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 1.3330 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.3336 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 0.2874 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -2.3895 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO00567 Manidipine -OEChem-04222009353D 83 87 0 1 0 0 0 0 0999 V2000 1.9015 2.4177 -1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 1.8189 -2.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 -1.7418 -0.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.4361 1.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -2.3236 1.9020 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4340 -0.7534 2.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3467 0.9384 -0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 2.3623 -1.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8783 1.8705 1.5732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -1.5700 1.8681 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6602 1.8201 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 0.3702 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 2.9296 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 1.4799 -2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 -0.1203 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 3.4218 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 0.4087 1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 -1.2753 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 2.8929 -2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 -0.2318 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -1.2612 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9565 1.5338 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -2.3482 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 0.0032 -0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8160 1.4720 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.3070 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 1.9145 -1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 2.3232 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -0.8884 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8069 0.2529 2.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0008 -2.3200 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0623 2.0185 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -3.4069 -1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 0.6086 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4874 1.3782 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 -3.3929 -2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 3.7687 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -0.8158 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -1.7891 -1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 -1.6256 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 0.3890 2.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -1.6438 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -2.6172 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.5444 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2510 -2.9809 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 1.2507 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 2.3046 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -0.2816 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -0.1909 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 3.5943 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 3.5294 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 2.0490 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 0.9961 -2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 -0.5452 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 3.8864 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 4.2133 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 2.0934 -3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 3.7148 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 -1.1101 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3615 -0.4382 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 2.0469 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -2.3840 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8081 -0.1788 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -0.2461 3.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9467 -2.3071 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5949 2.8921 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -4.2433 -1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 2.5299 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3491 1.7548 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3896 -4.2169 -2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 4.3826 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 4.1882 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 3.8851 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -0.1100 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -1.8575 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 0.3812 3.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8729 -0.5456 2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0413 1.1980 2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -3.3182 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -3.2049 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 -2.9508 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 -3.8147 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 -3.1110 0.1745 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 $$$$ XEO00568 Resveratrol -OEChem-04222009573D 29 30 0 0 0 0 0 0 0999 V2000 -4.8060 -2.1619 -0.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 2.4953 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 -0.3631 0.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -0.2540 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 0.2574 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -0.4793 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.4755 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 1.0281 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.3290 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.1159 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 1.2414 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -0.8654 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 1.1719 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 0.1693 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -1.0739 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 0.9632 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -0.1596 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -1.5130 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 1.4977 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 1.8840 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -2.3318 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 -1.5927 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 2.0524 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 0.3285 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -1.9498 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0137 1.6788 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -2.9751 -0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0717 2.4585 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3814 -1.1862 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00569 Corticosterone -OEChem-04222009383D 55 58 0 1 0 0 0 0 0999 V2000 -0.0648 -1.8752 1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 0.2890 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 -0.3792 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1807 -1.9359 -0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 1.2021 -0.3027 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0574 0.0513 0.0653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2827 1.0773 0.3511 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9394 -0.2620 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4203 -0.4413 0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4346 -1.2594 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 0.5116 -0.7192 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0020 -1.4916 0.0814 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9377 2.4513 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 2.2719 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 2.0402 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.8346 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 -0.0394 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 2.1379 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -1.6525 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -0.6870 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 -0.1597 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -1.7044 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.8448 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -0.4147 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9619 -1.4098 -1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9302 1.1720 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 1.0841 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.1627 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -1.2452 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 -2.1086 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 0.3334 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -2.3526 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 3.3164 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 2.7219 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 3.2030 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 2.3651 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 2.3738 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 2.5357 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.0404 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 0.7676 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -0.9830 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 2.1964 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 2.9971 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 -1.6062 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 -2.5964 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.5606 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 0.0101 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 -1.7067 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -2.5241 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 -1.8771 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -1.0914 2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 1.7691 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -2.1710 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 -1.1750 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 -1.2875 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 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 0 0 0 0 6 10 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 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 16 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 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 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-04222009353D 52 53 0 0 0 0 0 0 0999 V2000 -4.9480 0.6137 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -1.1176 1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 -2.0830 -1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 1.3581 1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5111 -2.5479 0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 2.0764 -0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2149 -1.4044 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 2.3774 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 -0.4710 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 3.0096 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 1.1948 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8606 2.3657 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 1.7977 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 1.7743 -1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 1.2066 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 0.4212 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 1.3176 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 -2.1715 1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 -3.6653 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 0.0644 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -0.0627 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.7765 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9911 -1.2604 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -0.9035 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8101 -0.5805 2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 -2.5335 -2.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 -1.7418 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1208 -0.8619 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 -0.0605 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3102 -1.0473 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 3.8301 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 3.4515 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 2.8121 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 1.8078 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 1.7674 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.7924 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 2.0339 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4184 -1.8131 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6927 -3.0314 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0720 -1.3972 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2817 -3.9916 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9479 -3.4058 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2269 -4.5308 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 0.4728 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 0.1642 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 -1.2470 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 0.5122 2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.9363 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6630 -0.9565 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 -3.1510 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 -1.7006 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8398 -3.1742 -2.5624 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 $$$$ XEO00571 Dinitrochlorobenzene -OEChem-04222009293D 16 16 0 0 0 0 0 0 0999 V2000 -2.7807 -1.8469 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 2.3619 0.0010 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2454 0.6829 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -0.4204 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8887 1.6228 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 1.1330 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7240 0.3788 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9871 0.2159 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -0.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 0.7276 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -1.1636 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -1.5199 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1009 -2.0315 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 1.8021 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0232 -2.2262 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -3.1093 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END $$$$ XEO00572 Carbon monoxide -OEChem-04222009303D 2 1 0 0 0 0 0 0 0999 V2000 0.5285 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.5285 0.0000 0.0000 C 0 5 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 M CHG 2 1 1 2 -1 M END $$$$ XEO00573 Naringenin -OEChem-04222009303D 32 34 0 1 0 0 0 0 0999 V2000 0.0445 -0.7887 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 2.9395 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 1.8512 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -2.8909 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 -0.5951 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.3326 0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2458 1.6335 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 0.0850 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 0.5970 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 1.8297 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -0.6441 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 0.6687 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -1.8163 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -0.0400 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -0.0186 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -0.5075 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -1.7469 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -0.2690 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -0.2475 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 -0.3726 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.3844 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 2.4844 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 1.6250 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.7841 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 0.0382 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 0.0640 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 -0.4621 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 -0.3654 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4833 -0.3288 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 1.6786 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -2.6586 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 -0.6384 -1.1830 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 $$$$ XEO00574 Phenanthrene -OEChem-04222009303D 24 26 0 0 0 0 0 0 0999 V2000 -0.7199 -0.3930 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -0.3930 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 0.8461 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 0.8461 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 2.0453 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 2.0453 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5154 -1.5662 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -1.5661 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 0.8802 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 0.8802 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -1.5182 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -1.5181 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5631 -0.2943 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -0.2943 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 3.0024 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 3.0025 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 -2.5534 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -2.5533 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 1.8309 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 1.8310 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 -2.4405 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -2.4404 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -0.2517 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6481 -0.2517 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO00575 Selenic acid M END $$$$ XEO00576 Tryptamine -OEChem-04222009313D 24 25 0 0 0 0 0 0 0999 V2000 0.7303 -2.0393 -0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 1.0035 -0.2859 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 -0.5756 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 0.1343 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 0.0038 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3435 -0.8073 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -1.9095 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.4059 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 1.4917 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 -0.4579 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 1.8559 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 0.8944 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 -0.7193 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 0.8797 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -2.7785 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -2.9128 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1457 -0.4748 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 1.1200 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 2.2543 0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -1.2057 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 2.9014 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 1.1995 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 1.3091 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1242 1.8414 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO00577 Pimagedine -OEChem-04222009313D 11 10 0 0 0 0 0 0 0999 V2000 -1.6963 -0.5690 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 1.3174 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -0.7278 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 0.0369 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4164 -0.0576 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -1.5699 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.0375 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 1.8456 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 1.8500 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 0.6467 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 -0.5659 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M END $$$$ XEO00578 Arecoline -OEChem-04222009323D 24 24 0 1 0 0 0 0 0999 V2000 2.1139 -0.8960 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 1.1647 -0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -0.6669 -0.3798 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5257 0.3879 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -0.9044 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 1.7206 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 0.3621 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 1.5713 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -1.9034 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 0.2848 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -1.1207 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 0.1091 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5968 0.5339 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -1.5449 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -1.4401 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 2.4138 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 2.1728 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 2.4794 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -2.6745 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -1.7394 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -2.2947 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -1.1306 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -2.0967 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -0.3526 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO00579 SGX301 -OEChem-04222009353D 54 61 0 0 0 0 0 0 0999 V2000 -4.8804 0.0371 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 0.0337 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -4.9318 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -4.9326 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9165 -2.4757 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -2.4791 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 2.5267 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7548 2.5231 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 0.0010 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 0.0005 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 1.2339 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 1.2329 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.2310 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -1.2321 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 2.4632 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 2.4626 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.4687 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -2.4692 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 1.2000 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 1.1980 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8311 -1.2138 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -1.2160 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 0.0013 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -0.0013 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 3.6507 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 3.6499 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -3.6509 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -3.6520 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 2.4670 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 2.4644 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -2.4092 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -2.4119 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 3.6601 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 3.6582 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 -3.6238 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -3.6259 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 4.7804 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 4.7802 -1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 4.5084 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 4.5063 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 -4.5555 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -4.5464 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 5.0289 2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 5.6856 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 4.5296 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1614 4.5309 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 5.0276 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 5.6857 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 -0.7588 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2499 -0.7928 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -4.9142 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -5.5804 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -3.4039 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -3.4068 0.1709 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-04222009353D 40 43 0 0 0 0 0 0 0999 V2000 -4.5201 -1.9794 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 0.2231 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 4.2777 0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 -0.0225 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 -1.3357 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 0.3703 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1656 -2.3733 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -0.7416 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.8373 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 1.0042 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 2.3963 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 2.1715 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 0.3465 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 3.0607 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 3.1416 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -1.1009 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 1.0865 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2181 2.4811 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -1.7711 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1247 -1.8170 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 -3.1635 1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -3.2094 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -3.8825 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 -1.2812 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -1.6496 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 1.2833 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 0.5418 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -2.5153 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -3.3389 0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -0.5076 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0885 -0.8625 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 2.6658 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 4.2275 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 0.5933 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 3.0538 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -1.2254 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 -1.3073 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 -3.6877 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -3.7695 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -4.9666 0.0122 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-04222009363D 48 50 0 0 0 0 0 0 0999 V2000 4.1752 -0.5800 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -1.5495 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -1.1359 2.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6731 -2.2294 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 0.1645 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 2.4606 1.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4161 2.9031 -1.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -2.5839 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -3.1531 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -1.5325 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -1.8614 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -2.7864 -1.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 -1.3338 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -2.2587 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 -0.9806 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 0.8994 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 2.0168 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 0.4700 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -1.3006 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 0.4279 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 2.7239 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 1.1200 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3437 1.1772 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5238 2.3042 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 0.6499 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 2.2344 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 1.3112 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 2.4227 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -3.4236 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -4.0708 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -1.7095 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -3.3481 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -0.8101 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -2.4202 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -2.2555 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 0.5608 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0897 -0.3874 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0655 1.1513 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 -0.0326 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6567 3.6041 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 0.8516 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4591 2.8548 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4487 -0.2260 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.9636 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 3.2794 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 2.6412 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1221 0.9670 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3758 2.9736 -1.9060 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-04222009363D 31 31 0 0 0 0 0 0 0999 V2000 -1.2174 -1.3380 1.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 0.2596 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 0.2656 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 1.1619 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -0.5616 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4304 -0.5234 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 -0.7564 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 2.5287 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 0.3767 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 0.4111 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 -1.3889 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 -0.4543 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -1.3543 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6142 1.3734 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 0.0207 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7183 1.2705 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 0.7453 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 1.2521 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -0.5443 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -1.7659 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 -0.7510 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 2.9992 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 2.4884 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 3.1841 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 1.0451 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 -2.0942 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -0.4360 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -2.0279 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 1.5291 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 1.0010 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 2.3370 0.4253 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-04222009363D 39 40 0 0 0 0 0 0 0999 V2000 -2.0481 3.0853 0.2130 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 0.4995 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 4.4206 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 2.5034 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -4.0866 -0.2935 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7388 -4.1624 0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 2.0215 -0.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 -3.5263 0.1023 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1693 0.0360 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 1.1758 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.5189 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 0.7556 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -0.9394 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 0.1987 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -0.1156 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 0.6149 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -1.4848 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3627 -0.0298 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 -2.1294 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 -1.4019 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 3.0836 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9877 -0.7684 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 2.0441 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 1.5109 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -1.3704 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 0.2397 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 1.6138 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 -0.0055 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -1.8012 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -1.2643 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -0.1572 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 1.0027 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 -2.0341 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1518 0.5201 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 2.3254 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 -1.8712 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 2.0838 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 3.4014 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 3.7918 2.4232 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 $$$$ XEO00584 4-phenylbutyric acid -OEChem-04222009373D 24 24 0 0 0 0 0 0 0999 V2000 -4.4670 -0.1717 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 1.4162 0.0912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -0.3745 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.6520 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.1387 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 -0.9230 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 1.1513 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -1.2151 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 0.2390 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9617 1.3695 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3754 -0.9967 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.2956 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -1.2168 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.4924 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 -1.5182 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 0.2005 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 -1.7957 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0948 -1.1527 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 1.9939 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -2.2255 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 2.3756 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 -1.8330 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 0.4656 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 0.5822 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ XEO00585 Tetrahydropalmatine -OEChem-04222009383D 51 54 0 1 0 0 0 0 0999 V2000 4.5941 -1.3875 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 2.0772 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 -0.2287 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.9178 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.3991 -0.1322 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3256 -0.1941 0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3496 1.0406 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -2.6248 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.1952 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -1.4642 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -2.6330 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.3712 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 0.9995 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.2081 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 0.9509 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.2294 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -1.3651 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 2.1611 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 0.9445 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.2107 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.9339 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 2.1275 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.6525 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 2.2468 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 0.1275 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 0.6363 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.1578 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 1.9524 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 1.1264 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -2.7059 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.5094 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -2.3087 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -1.6431 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -3.5023 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.7374 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 1.8614 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -2.2698 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 3.0985 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 3.0373 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.6496 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -1.6323 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -0.9241 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 2.2926 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 1.4316 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 3.1901 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -0.5690 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.1515 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 0.0699 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 1.3992 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -0.3546 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 0.6500 -1.1628 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-04222009393D 41 43 0 1 0 0 0 0 0999 V2000 3.1345 0.3073 0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -0.4833 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -0.7827 -1.0070 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2173 1.3840 -0.0244 N 0 0 1 0 0 0 0 0 0 0 0 0 5.1194 -0.5333 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -0.8243 0.8390 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8316 0.0562 0.1433 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7270 -2.1532 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 0.0030 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -2.1754 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 1.2620 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 -1.0151 2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6063 -0.5012 -1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -0.3389 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8841 2.4926 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 2.2048 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 0.6090 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 1.8731 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -0.2630 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -1.1217 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6819 0.1605 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -3.0215 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -2.1858 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -2.8619 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 -2.4828 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -1.5973 2.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -0.0537 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -1.5450 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8703 -1.1477 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 0.5293 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 -0.6551 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -1.3185 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 3.4480 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 2.4428 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 2.4870 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 3.1905 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 2.6089 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -0.3054 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -2.0533 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8917 -0.4268 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5913 -1.3233 -1.8775 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 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 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 $$$$ XEO00587 Trichloroethylene -OEChem-04222009413D 6 5 0 0 0 0 0 0 0999 V2000 -2.0627 0.7061 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -1.6917 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 0.1743 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 0.0342 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 0.7771 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 1.8600 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 M END $$$$ XEO00588 Bisphenol B -OEChem-04222009503D 36 37 0 0 0 0 0 0 0999 V2000 -4.4385 2.1723 0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 1.7605 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -1.2398 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 -2.3926 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -0.3037 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -0.4122 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.9147 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -3.2553 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.3689 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.6091 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -0.2011 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -0.7611 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 1.2121 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3504 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 0.6421 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -0.0197 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 1.3486 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 1.0360 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -3.0780 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -1.9919 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -2.5519 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -1.1988 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.5583 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -3.9977 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -3.8056 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -2.6632 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 0.2775 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.8747 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -0.7261 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -1.5661 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 1.7578 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 2.1719 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 0.7450 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -0.2684 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 2.5797 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 2.4496 -0.4845 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-04222009413D 80 83 0 1 0 0 0 0 0999 V2000 -6.6381 2.6058 -0.0939 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -0.9040 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 2.2590 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 3.1997 -2.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -1.9982 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 3.4949 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 3.1419 -1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 2.3988 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -0.2685 -0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -1.6430 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1620 -0.2810 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6583 -0.1683 1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4856 -0.3600 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0375 -0.2580 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7527 -1.4308 0.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5446 -1.8155 -1.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0662 -1.6458 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 1.1123 0.8601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1505 -0.1064 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 1.1569 1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1359 -0.7594 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.3444 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -0.3682 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -2.8553 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -2.6677 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2479 2.3089 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -1.4123 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 0.8185 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 2.1173 -1.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0724 -2.4914 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -3.0242 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -1.3852 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -1.2767 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2635 0.0563 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5137 1.1053 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 0.5081 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -0.9666 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.4724 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -0.6785 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.8193 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -1.6334 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -2.5297 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 1.0878 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.9488 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -0.6081 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 1.1678 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.4776 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.0051 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.3529 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.6497 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.4427 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -1.2946 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -3.8010 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -2.8970 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -2.8517 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -3.5292 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 2.4950 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 3.2281 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -1.4679 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -2.3854 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -1.2877 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.6854 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 0.8711 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 2.1137 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -1.0916 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -2.3262 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -3.4403 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 3.0679 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -3.7324 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -3.5240 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.1490 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 4.0200 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.4089 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -1.5791 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 0.2783 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 0.4123 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8227 -0.8552 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 1.3470 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1992 0.7470 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 3.2468 2.0155 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 2 16 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 29 1 0 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 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 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 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 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 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 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-04222009433D 33 34 0 1 0 0 0 0 0999 V2000 -3.5530 -1.5375 0.1561 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 -2.9953 -0.3165 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 1.3292 1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 4.1464 -0.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -0.2053 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 1.7527 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 -2.2312 -0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 -0.9468 -0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 -2.4235 1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 -2.8118 -0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 0.5663 0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7173 -0.5192 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0267 2.8637 -0.6917 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5832 1.8527 0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3586 2.3331 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 1.7144 0.3497 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2888 0.6845 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 0.6844 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -0.6749 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -1.7983 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -1.7837 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 2.9734 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 2.3165 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 1.5733 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 3.0981 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 2.4613 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 0.1523 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 1.0629 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 4.7477 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.7397 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -0.4564 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -3.1055 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -1.5583 -1.1236 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 4 13 1 0 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 11 16 1 0 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 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 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 $$$$ XEO00591 Ditiocarb -OEChem-04222009433D 19 18 0 0 0 0 0 0 0999 V2000 2.0415 -1.2754 0.6034 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 1.4511 -0.5423 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 0.0000 -0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 1.0721 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 -1.1735 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 1.9926 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -2.1819 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 0.1150 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 1.6550 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.6301 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -1.6469 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 -0.8519 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 1.4507 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 2.4552 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 2.7920 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -1.7468 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 -2.5344 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -3.0502 -0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -0.7549 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END $$$$ XEO00592 PF-00299804 -OEChem-04222009433D 16 17 0 0 0 0 0 0 0999 V2000 1.1893 1.3888 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -0.6805 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 -0.6979 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 0.7065 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 -1.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -1.3323 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 0.6854 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 0.6585 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 2.4654 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3283 -2.4153 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -1.2444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 1.2362 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 1.2142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO00593 Chlormethiazole -OEChem-04222009443D 17 17 0 0 0 0 0 0 0999 V2000 -3.9569 0.0176 -0.0955 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 1.7711 0.1425 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -0.3402 -0.2558 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 0.1542 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 0.2419 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -0.7579 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 0.1499 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -2.2102 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 0.9736 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.9815 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.7596 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 -0.6945 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 1.0719 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 -2.5304 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -2.4679 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -2.7819 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 1.5285 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ XEO00594 SNX-001 -OEChem-04222009443D 8 7 0 0 0 0 0 0 0999 V2000 0.0518 0.0001 -0.1072 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -0.0005 1.2828 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 -1.2661 -0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3931 1.2667 -0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -0.0001 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 -0.8973 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 0.8966 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 0.0002 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO00595 Butylcyclohexane -OEChem-04222009453D 30 30 0 0 0 0 0 0 0999 V2000 0.4164 -0.3404 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.0475 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.3593 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.5108 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.8919 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.8045 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 0.4914 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0427 0.1398 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -0.3502 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 0.5569 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -0.2697 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0330 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 1.8037 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -2.3270 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -1.5234 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 2.4737 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.6741 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9281 -0.8680 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.6118 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 -0.8691 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -1.8145 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 0.8233 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 0.4350 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.1485 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 0.2123 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -0.3914 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -1.3674 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 0.5932 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 1.5771 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 0.1871 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END $$$$ XEO00596 Phenethyl isothiocyanate -OEChem-04222009463D 20 20 0 0 0 0 0 0 0999 V2000 -4.3898 1.0410 0.7223 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 0.1353 -0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -1.5773 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 -0.6672 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -1.2134 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 0.4751 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 -0.9579 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 1.3266 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 -0.1063 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 1.0359 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 0.5083 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -1.5750 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -2.6108 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 -1.9497 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.2715 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 0.7130 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -1.8434 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.2156 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -0.3321 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 1.6989 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ XEO00597 Camptothecin -OEChem-04222009473D 42 46 0 1 0 0 0 0 0999 V2000 -4.8249 -0.7324 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9318 2.2270 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -3.4119 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3765 1.2946 1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -1.6835 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 1.0210 0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 1.1371 0.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1663 0.1245 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 -0.3262 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -1.1872 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 -2.4701 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 0.5804 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -1.4046 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -0.1463 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.2121 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 1.6800 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 -1.6656 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 0.5819 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 -1.4924 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 2.7230 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -0.3008 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 0.9414 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -0.3245 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 2.1079 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 0.8617 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 2.0773 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -3.0473 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -3.1327 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 1.6424 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 0.8744 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 2.1547 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 -1.8894 -1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 -2.5822 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -2.4613 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6365 2.2874 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4593 3.5259 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 3.1878 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7008 1.8668 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 -1.2687 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 3.0743 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5504 0.8369 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 3.0061 0.1620 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 7 1 0 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 $$$$ XEO00598 Carbendazim -OEChem-04222009473D 23 24 0 0 0 0 0 0 0999 V2000 4.0236 -0.5055 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 1.3415 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 0.6616 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -1.5110 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -0.8353 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 0.5828 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -0.7833 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -0.6141 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 1.5593 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.2192 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 1.1077 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 -0.2564 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 0.1234 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 0.3484 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 1.5145 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 2.6175 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -2.2767 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 1.8330 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -0.5768 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -1.8110 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 0.9696 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -0.2837 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 0.9701 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO00599 Tetradecanoylphorbol acetate M END $$$$ XEO00600 EP-101 -OEChem-04222009473D 33 34 0 1 0 0 0 0 0999 V2000 -1.2272 -0.3096 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 2.1014 -1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 1.7053 0.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6515 -2.1618 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 -1.0829 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.3004 0.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8783 0.1760 0.4059 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.5260 0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 0.6539 0.5504 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1714 0.8180 -0.7854 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6161 0.5596 -0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4847 -0.5447 0.6272 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0380 -1.2579 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -1.7491 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -1.9410 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 1.0806 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -0.8740 -0.1118 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4585 1.5950 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.0724 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 0.3239 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 -0.4861 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -1.4407 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -1.8423 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -1.6887 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -2.7966 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -2.6966 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -2.0675 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -1.1103 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 1.1640 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 2.2238 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 1.8773 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -3.0605 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 -0.3913 -1.9089 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 10 1 0 0 0 0 2 30 1 0 0 0 0 3 11 1 0 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 7 9 1 0 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 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 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-04222009483D 40 40 0 0 0 0 0 0 0999 V2000 0.0079 -1.9528 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -0.6433 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5068 -0.5969 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 0.1195 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 0.1198 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -0.5887 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 1.4923 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 1.5146 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 0.3616 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 -1.5297 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 -1.5687 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -1.9923 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -0.8662 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 0.2376 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 2.2009 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 3.6922 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 2.0904 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 2.1046 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7145 0.9835 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7037 0.9949 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6437 -0.1797 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9229 -2.3824 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 -1.9476 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 -0.9472 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -2.4024 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -1.0072 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -2.0084 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -2.3099 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 -1.9611 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 -2.8008 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 0.0724 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -1.3768 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -1.4879 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -0.3429 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 1.1317 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 0.5402 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 4.0777 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 4.0662 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 4.1009 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -2.2241 -0.8650 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 $$$$ XEO00602 Vanadyl sulfate M END $$$$ XEO00603 Nimustine -OEChem-04222009483D 31 31 0 0 0 0 0 0 0999 V2000 -4.5095 2.9288 -0.1485 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -1.8446 0.8349 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3061 -1.4685 -1.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 0.4408 0.8281 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -0.5671 -0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 -0.8498 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 1.5598 -0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 -2.0197 0.7979 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 -1.7552 -0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 0.4341 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 0.3793 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 0.7566 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -0.7965 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 -0.7350 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3315 1.5390 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 1.3200 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 0.3479 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 0.3301 -1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -0.3687 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 1.3656 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 1.3517 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 0.6850 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 1.4300 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 2.5165 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 0.6794 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4413 1.4284 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -2.8605 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -2.0747 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 -0.6025 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 1.1613 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 0.4204 -0.9536 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-04222009483D 75 79 0 1 0 0 0 0 0999 V2000 2.3573 -0.0172 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 2.0462 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 2.5504 -0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -2.9438 -0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 -0.6352 -2.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1192 -1.8819 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 0.8790 -1.5191 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 -3.6292 -1.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9187 -0.1841 1.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 1.3297 0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0619 2.0703 1.5102 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5313 -0.1716 2.6126 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0135 1.2721 2.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 1.3490 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 -0.8061 1.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3167 1.4705 -2.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5598 0.7666 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 1.4685 -1.6625 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6952 -2.2164 1.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5707 3.5050 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -0.2103 3.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 2.2313 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 2.8783 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -3.1334 2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -2.7881 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 1.8267 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -3.1259 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -2.9896 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 0.9591 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 1.9810 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -3.8339 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -3.4441 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 0.2127 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 2.3346 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 0.5400 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 1.5802 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 -0.8630 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 -0.3772 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 2.1582 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3415 -0.7094 3.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0156 1.2537 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 1.7719 3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 0.7973 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 2.3767 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -0.8641 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.8989 -3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 -0.3036 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 0.8443 -2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 0.4244 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 -2.1920 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 3.5306 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 4.0192 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 4.0814 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 0.3896 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 0.1744 3.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -1.2285 3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 3.3138 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 2.0217 -3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 2.8465 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 3.5574 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 3.3164 -3.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 -3.0910 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -4.1752 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6861 -2.8858 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -3.8258 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 -2.6144 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -4.2361 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 -3.4812 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 3.1424 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8545 1.8424 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3130 -0.8161 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6771 0.5456 3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 -1.1176 2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 -0.7533 3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 -1.3664 -2.8777 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 0 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 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 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 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 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 $$$$ XEO00605 Oltipraz -OEChem-04222009493D 19 20 0 0 0 0 0 0 0999 V2000 0.9682 2.0324 0.1680 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.6183 -0.1643 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -1.0783 0.0991 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 0.0103 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -0.0591 -1.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.6034 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 0.3834 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 0.1684 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -2.0716 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 -0.1347 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 0.1341 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -0.1828 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -0.2170 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -2.2867 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -2.6021 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 -2.4955 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 0.2593 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -0.3098 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 -0.3723 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 10 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO00606 Colforsin -OEChem-04222009493D 63 65 0 1 0 0 0 0 0999 V2000 2.4734 0.4384 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -1.1038 1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 1.8416 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 2.7526 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -2.6898 1.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -3.3435 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.8471 1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.1679 -0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7932 0.0728 0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4965 -1.0376 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1363 0.3186 -0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3755 0.0487 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 1.4503 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7151 -2.4867 0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3550 1.4765 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8611 -1.3184 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -2.5107 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -1.2344 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -2.1941 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.5583 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 1.1218 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 0.3310 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -0.6766 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8410 -1.8866 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 -0.1607 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.0611 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 3.8270 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -0.2259 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 5.0131 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -0.0425 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.1965 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.3626 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 1.4029 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -1.3889 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -1.3943 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -3.4220 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -2.5607 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -0.2593 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.8219 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.7302 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 1.2543 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -0.3539 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 0.9878 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 1.0461 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 1.0026 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 2.1383 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -0.3614 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 1.3474 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 0.2442 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -2.7827 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -1.7255 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -0.4340 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 2.7014 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -2.8648 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -0.9325 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 0.1793 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 0.7083 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -2.0639 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.5679 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.8026 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 5.2590 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 5.8728 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 4.8057 -1.4735 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 10 1 0 0 0 0 2 52 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 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 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 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 0 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 0 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-04222009493D 35 38 0 1 0 0 0 0 0999 V2000 -2.3080 -3.5350 -1.8811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 1.9201 0.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 -0.1246 -1.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -1.1186 0.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 4.0644 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 0.6185 0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7129 0.1407 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -0.3995 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 0.3276 -0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -0.4832 1.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -0.1388 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -0.7643 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -0.9435 1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -1.3732 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 -0.2885 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 2.0315 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 3.1199 0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 -2.2970 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 -1.2121 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 3.3927 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -0.7208 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -2.2164 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.8972 1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 0.7904 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 -0.6243 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 -1.4278 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 -1.4438 -0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 0.4914 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 1.2098 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 3.2817 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.2584 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 -1.1488 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 3.9228 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 -0.8325 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -2.9290 -0.2527 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-04222009493D 30 32 0 0 0 0 0 0 0999 V2000 1.6006 4.6123 0.0185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 0.1349 0.6159 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 -2.7071 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.0580 2.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -1.9485 -0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 -1.2894 -0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -3.5594 -0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 0.7306 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 0.1001 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.2837 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -1.4928 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.1396 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9422 0.8663 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -0.1283 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 2.8928 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 2.2620 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 -2.2729 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -0.0478 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -0.1041 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 0.0090 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 0.1445 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 2.6304 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 0.4092 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 2.8463 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.6082 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -0.2181 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9951 -0.0080 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -4.3410 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 -3.8109 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 0.2487 -1.2104 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 $$$$ XEO00609 MeIQx -OEChem-04222009493D 27 29 0 0 0 0 0 0 0999 V2000 -2.6861 -0.1774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 1.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 1.1644 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 -1.4573 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 1.9799 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -0.7436 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 0.3379 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8217 0.0866 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 -1.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 -2.0681 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 -2.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -0.9025 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 0.9055 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4403 -0.3811 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 2.0668 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 -2.9059 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -3.3100 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -0.6264 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 -1.9791 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 -0.6281 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -0.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 2.9911 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 1.6262 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 2.0465 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5227 2.0461 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 3.0127 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 10 2 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 9 2 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END $$$$ XEO00610 Afimoxifene -OEChem-04222009503D 58 60 0 0 0 0 0 0 0999 V2000 4.4477 0.8969 -0.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 4.1493 0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 -0.5760 0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 -0.0937 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -1.3784 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 0.1627 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -2.6144 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 1.0418 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 -1.6848 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 0.3662 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 0.2059 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -3.2129 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 0.6543 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 1.4550 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 1.6147 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 0.6127 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.4526 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 -1.7375 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -1.9081 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6465 0.0103 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 0.3145 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 2.5110 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 2.6708 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -2.0260 -1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 -2.1966 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 3.1189 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 -2.2554 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8524 -0.8826 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 0.3291 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -2.3845 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -3.3802 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 0.3345 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 0.0582 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -3.5604 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -4.0761 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -2.4969 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 0.9879 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.2728 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 0.7700 -2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 0.5083 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3589 -1.5619 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -1.8630 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0540 0.9260 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4776 -0.6864 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -0.6267 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 1.0450 1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 2.8553 2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 3.1357 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 -2.0718 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2565 -2.3746 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7169 -2.4797 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7106 -1.5805 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 0.0158 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5278 -1.3757 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5833 -0.0328 2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0249 1.3474 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 0.3599 2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9426 4.4484 -0.3667 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-04222009503D 81 85 0 1 0 0 0 0 0999 V2000 -7.0556 1.1972 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 -2.7463 1.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -1.1664 2.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -0.9517 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8148 -0.8125 -0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3215 0.4773 0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6849 0.2334 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8561 0.5186 0.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1252 0.3112 -0.4016 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6313 -0.4948 -0.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8142 -1.0635 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5666 -1.9249 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 1.5042 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 -2.1812 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 1.5963 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -1.9122 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -2.0779 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 -0.4343 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 1.2522 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4221 1.9464 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.5530 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -0.3468 -2.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -0.7184 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 0.6430 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0363 0.2424 2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.0391 -0.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9438 2.0515 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.6362 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7913 -0.9992 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -1.2876 -1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 2.6807 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 2.9381 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 3.6749 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 0.8262 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -0.1064 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 0.5899 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -0.1679 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -2.9518 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -1.6810 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 1.2693 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 2.5060 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -2.8689 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -2.6711 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 2.0790 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 2.2615 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -2.6021 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -2.3287 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -3.0735 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -1.7945 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.1917 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 2.2710 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9995 2.6726 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -2.5310 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.9144 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -1.7456 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 -1.0901 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.6019 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 -0.2093 -2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.5951 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.4522 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1118 0.4786 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1488 1.2598 -0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.5630 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 0.7858 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.8104 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 1.3131 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 1.9499 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 3.0637 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 -1.0982 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -1.9958 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 -0.3583 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4055 -0.9970 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 -2.3563 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 -1.1809 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 0.8164 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 2.4532 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 2.6108 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 4.0104 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 -3.1313 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 4.7081 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 3.4808 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 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 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 16 1 0 0 0 0 10 18 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 28 1 0 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 0 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 $$$$ XEO00612 Diphenylcyclopropenone -OEChem-04222009503D 26 28 0 0 0 0 0 0 0999 V2000 -0.0283 -3.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6435 -0.6438 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 -1.8879 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 -0.0536 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -0.0695 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 1.3350 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 1.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 -0.8628 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -0.8693 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 1.9145 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 1.9057 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 -0.3003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 1.1054 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 1.0872 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 1.9826 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -1.9469 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -1.9548 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 2.9956 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 2.9859 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 -0.9130 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -0.9372 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4871 1.5565 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 1.5301 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00613 Epigallocatechin gallate -OEChem-04222009503D 51 54 0 1 0 0 0 0 0999 V2000 -1.1184 -1.7626 -0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 0.4824 0.8673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -3.2952 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -4.8223 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 2.1428 -2.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 0.6618 1.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 1.2802 2.8412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9394 2.2703 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 0.8907 -2.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 4.4957 0.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 3.2061 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.5999 1.5066 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7869 -1.2628 0.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2157 -1.6291 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -2.4762 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -0.3172 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -2.5017 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -3.2722 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -3.2792 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 -0.2578 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.4901 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -4.0589 -0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -4.0590 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 1.1393 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7624 1.3591 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 0.6112 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 1.4198 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 1.6861 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 2.8414 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.0223 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.5363 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 3.3556 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 2.7029 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -0.2005 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -2.1304 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -2.3024 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -1.1732 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -3.2780 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 -0.8867 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 0.4570 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -4.6736 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 -3.8988 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -4.7015 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 3.3506 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 0.1087 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 1.9664 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 0.0348 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6542 2.7476 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 0.1041 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 4.8064 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 4.0146 -1.1615 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 12 1 0 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 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 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-04222009503D 52 54 0 1 0 0 0 0 0999 V2000 1.1203 -0.0331 2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -2.0133 1.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -2.5711 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -2.1804 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 0.9075 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1761 -0.4055 -0.0853 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5358 0.7485 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -1.4719 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -0.6888 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.0860 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -1.3198 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -0.1753 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 2.3570 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 1.7476 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 1.0620 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.1189 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -0.9309 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -1.2761 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 1.2833 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 0.1818 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -1.0990 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6189 0.3983 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0896 1.1990 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 1.0751 1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 1.1512 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -1.4317 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -2.4920 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -1.3360 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -0.6772 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 2.9943 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 1.9801 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 -2.3030 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -0.7098 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 2.8172 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 3.0833 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 1.5599 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 2.7830 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 1.6705 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 2.0979 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 0.4071 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 0.9262 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 2.2909 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -0.3540 3.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -0.5514 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -3.1653 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 -2.0578 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 2.2223 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 1.2618 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 0.7165 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8179 0.5005 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 1.1398 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 2.0919 1.2726 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 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 17 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 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 $$$$ XEO00615 Procysteine -OEChem-04222009503D 14 14 0 1 0 0 0 0 0999 V2000 1.3897 -1.1444 0.9052 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 0.0080 -0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 0.9523 -0.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 1.1688 0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 0.4697 -0.9079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -0.4095 -0.7145 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0769 -1.6732 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 0.2769 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 0.3513 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -0.6130 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 -2.1357 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -2.4077 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 1.2514 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 0.4950 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00616 Physostigmine heptyl -OEChem-04222009503D 59 61 0 1 0 0 0 0 0999 V2000 0.9129 -0.5247 1.1472 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 -1.2930 -1.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 -0.1370 -0.7824 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.0001 1.6348 -0.1486 N 0 0 2 0 0 0 0 0 0 0 0 0 2.7509 -1.7446 0.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0546 -0.6393 0.7248 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9450 0.5523 0.1928 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2952 -1.7934 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -0.0761 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -1.1418 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 1.2330 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -1.0362 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 0.7550 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -0.6838 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 3.0187 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 1.9584 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 0.0439 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 1.3591 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5547 -1.2042 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -2.5000 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -1.6190 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 -0.8779 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6477 -0.0319 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5159 0.7649 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 1.5791 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4191 2.4036 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5884 0.9216 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 -2.3093 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 -2.5454 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5913 -1.8693 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2616 -0.6894 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 -0.2037 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7913 -1.8752 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 -1.3381 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0991 1.4809 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1353 0.1880 -2.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 1.2991 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -1.7014 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 3.1140 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 3.5110 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 3.5575 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 2.9776 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 1.9241 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -1.5994 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -3.2438 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0352 -3.0363 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -0.8882 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2692 -2.2464 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0602 -1.6044 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -0.2218 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2870 -0.6895 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1623 0.6625 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 1.4360 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0020 0.0783 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 2.2506 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2310 0.9081 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7975 3.1096 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 2.9763 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9393 1.7601 1.1579 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 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 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-04222009503D 52 54 0 0 0 0 0 0 0999 V2000 -5.7726 3.8605 0.7110 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -5.1775 0.7504 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 0.5355 0.1098 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0819 -0.9637 0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 1.0277 0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 0.3407 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 0.9143 -0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -0.7204 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 1.6282 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.3741 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 1.9751 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 0.0102 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 1.2449 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 1.0529 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 -1.3942 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 0.1653 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 1.2617 -1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0604 -2.4454 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 1.7582 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -1.5745 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 2.2174 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -3.7328 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 2.7136 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 -2.8619 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 2.9433 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1535 -3.9411 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 -0.4468 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1444 -0.0170 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -0.8931 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 -1.6634 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 1.5962 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 2.4690 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 -1.1995 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -0.3666 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 2.1428 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 2.9168 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 0.0295 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 2.1982 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 1.3816 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 -0.7989 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 0.0487 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 0.7003 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -2.2976 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 1.5857 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -0.7707 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 2.3960 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 -4.5729 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 3.2745 2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 -3.0257 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8964 -0.5594 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 -1.3980 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9640 -0.7086 0.4399 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-04222009513D 31 33 0 1 0 0 0 0 0999 V2000 -0.2534 -0.8393 -0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 2.9414 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 1.9496 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -2.7803 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 0.2935 0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6225 1.5557 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 0.6192 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 -0.0157 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 1.8152 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -0.6436 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 0.7437 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -1.7871 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 0.5117 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9121 -0.8274 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 -0.4025 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -1.6651 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 0.2273 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -1.1118 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -0.5845 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 0.4142 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 2.4195 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 1.4502 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -2.7726 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 1.1472 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -1.2398 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 -0.3162 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 0.6385 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6058 -1.7413 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 -0.8052 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 1.8134 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -2.5124 0.2741 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 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 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 $$$$ XEO00619 Delphinidin M END $$$$ XEO00620 Lazabemide -OEChem-04222009513D 23 23 0 0 0 0 0 0 0999 V2000 -4.8389 -0.7520 0.2906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 1.7693 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 -0.4813 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -0.4143 0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 -0.9755 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1173 -0.3596 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.5183 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 0.6120 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 0.3177 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 1.3491 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 1.0187 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -0.3076 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -1.2582 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 0.6131 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 -1.1455 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5414 -1.4883 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 0.2558 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -1.4068 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 2.3821 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -1.1519 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -0.5747 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 1.8037 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -2.3102 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO00621 Chitosan M END $$$$ XEO00622 AM-80 -OEChem-04222009533D 51 53 0 0 0 0 0 0 0999 V2000 1.4209 -2.3758 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 1.9883 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9515 0.0763 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -0.1762 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 1.9146 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -0.8867 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 1.6342 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 0.3645 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 0.6495 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -0.6480 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 2.4498 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 3.0271 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -1.2693 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -2.0349 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 0.7726 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -1.7548 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.3381 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -1.6031 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.1680 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -0.6759 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.5102 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.5985 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -1.0486 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.0600 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 0.2364 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 0.7178 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 2.4793 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 1.5523 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9397 0.2543 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 0.4656 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 2.7684 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.6907 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 3.3172 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 2.6613 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 3.4153 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 3.8816 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 -1.3839 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 -2.2198 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 -0.5164 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 -1.8614 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -3.0091 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5992 -2.1231 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.7554 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -2.7619 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.5157 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 0.7860 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 -2.5109 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.2569 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -1.7052 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 2.0636 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 2.3036 0.4054 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-04222009543D 38 40 0 0 0 0 0 0 0999 V2000 4.7781 -1.5839 -0.0647 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -1.1860 0.0651 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 -2.7493 -1.0138 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -2.7131 1.1599 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 5.5161 -0.0937 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -2.4615 -1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -0.3088 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 -0.6062 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -1.6509 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 0.6093 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -0.8370 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -1.2956 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 1.8796 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 0.3372 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -1.0683 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.0884 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -1.9883 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -0.1421 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -2.2187 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 2.5075 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6824 2.4801 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -1.8994 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -2.4900 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 3.7360 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 3.7085 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 4.3366 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 1.0531 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 0.8953 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -2.7209 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.5659 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -3.1259 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 2.0642 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 2.0032 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 -3.4214 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7981 -1.8767 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1602 -2.7080 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 4.2270 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 4.1761 -2.2181 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-04222009543D 37 38 0 0 0 0 0 0 0999 V2000 -0.7156 -1.5560 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8102 1.6670 -1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 0.7928 -0.1404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -0.2160 -1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 2.5444 1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 1.4221 1.3478 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4342 2.6648 -0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 1.7144 0.2647 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9190 -1.1741 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -1.7925 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.9381 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -0.5278 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -2.2586 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -0.2669 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 0.6613 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 -2.8707 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -3.1069 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -0.7276 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4235 -1.5445 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7599 0.8334 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7484 -1.3722 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 -0.1833 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 2.5863 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 3.6488 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -0.0960 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -2.4521 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 0.1295 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -0.8427 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -3.5308 -1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -3.9509 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -2.4884 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 1.7566 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 -2.1650 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -0.0495 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 3.1930 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 4.3569 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 4.1890 -1.5890 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-04222009543D 36 38 0 1 0 0 0 0 0999 V2000 -3.4154 -0.8655 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -2.7336 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 1.8393 1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 0.8788 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 1.9535 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.2080 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -0.4566 0.4595 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2433 1.2372 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 0.2535 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1477 -1.5631 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -0.3411 1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -1.1397 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 2.6927 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 0.2417 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -1.9132 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -1.0576 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 1.4336 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 -1.6680 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 3.0053 -0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 1.7491 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 0.5117 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 1.7535 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 -0.0462 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 0.3970 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 -1.2951 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 3.1561 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 3.2342 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 2.8481 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -1.6625 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -2.9914 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 2.2707 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 1.2117 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 -0.9191 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9872 -2.2075 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -2.3747 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 1.0928 1.5281 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 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 $$$$ XEO00626 Copper histidine M END $$$$ XEO00627 Torcetrapib -OEChem-04222009553D 66 68 0 1 0 0 0 0 0999 V2000 0.6362 -0.8045 -4.7829 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 0.9385 -3.7886 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -1.0510 -3.0237 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 1.9046 0.5338 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 0.0780 1.1746 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 0.2418 -0.8522 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -3.7287 1.6579 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -3.9116 -0.0197 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 -4.0639 2.0132 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 -1.0371 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 3.4511 0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -2.0048 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 3.2823 -0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.0843 -0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 1.7150 1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.9496 0.9607 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2291 0.9283 0.8741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4688 1.7747 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 0.3900 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 -0.1007 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 1.9307 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 0.3052 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 1.2674 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -0.6137 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 2.8850 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 -1.1074 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -0.2176 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -0.6684 -3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 2.8549 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 0.3400 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -0.2808 -3.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -1.0359 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 0.8546 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.8973 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -0.0068 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 -2.0649 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -1.3827 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 4.6214 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 0.5437 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -3.3686 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 -1.8261 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 0.4088 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 0.0650 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 2.6237 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 2.2051 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 1.3918 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 2.4956 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 0.6288 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 2.1369 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 0.7926 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 -0.9420 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 3.6012 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 3.4690 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 2.3469 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -1.0644 -4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.4320 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 1.9226 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.0416 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1782 -2.0388 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -2.0541 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 4.9832 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 5.4038 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 4.3752 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2454 -2.5941 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9497 -0.8438 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8818 -1.8306 3.0453 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 15 17 1 0 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 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 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-04222009553D 30 32 0 1 0 0 0 0 0999 V2000 -3.9512 2.1312 0.0801 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 1.5808 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -1.3565 2.2327 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -3.7932 -1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 1.4224 -0.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 -1.7408 -1.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -2.8455 0.7778 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 -0.6627 0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 -0.8830 -0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4144 -0.8344 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 0.5024 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 0.3245 0.2548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3362 -1.6914 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 1.6373 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 -2.9026 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0745 0.6906 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 0.4365 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 2.9219 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 1.9736 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 3.0887 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -0.6849 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -1.7922 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 0.2210 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 -1.5227 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2831 -3.5552 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7484 -0.1625 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 3.7975 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 4.0866 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 -0.7036 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -1.4539 0.7469 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 6 9 1 0 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 0 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-04222009563D 47 48 0 0 0 0 0 0 0999 V2000 -4.8215 -1.7335 1.1692 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7128 1.7470 1.2756 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -1.6285 -0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 1.7836 -0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -1.4154 -0.9921 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 1.3775 -0.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.6797 -1.7028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 0.6607 -1.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 0.0555 -2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -0.8560 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 0.9368 -1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2266 0.4186 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -0.4400 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 -0.9223 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 0.9088 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 -2.6918 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 2.6590 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 1.5626 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -1.5645 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 0.5345 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0407 -0.5876 1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 2.8226 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -2.8368 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 1.7945 1.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 -1.8597 1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 2.9385 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -2.9843 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 0.7194 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -0.5818 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -0.0289 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.0419 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -2.5733 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -3.0719 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -3.4137 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 2.9856 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 3.4033 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 2.5720 -2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 1.4857 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.4632 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -0.3486 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 0.2799 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 3.7133 0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 -3.7125 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 1.8848 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -1.9746 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 3.9194 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0064 -3.9748 1.6602 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 $$$$ XEO00630 Sorbinil -OEChem-04222009563D 26 28 0 1 0 0 0 0 0999 V2000 -2.6471 2.8981 -0.2822 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 -2.3892 0.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.7047 -2.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 1.8061 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 0.4068 1.1131 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 0.6400 -0.8442 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -0.4633 0.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0658 -1.9188 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 -0.0757 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -0.2145 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -2.7950 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -1.0524 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 1.0381 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 1.2621 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -0.6933 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 1.6162 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 0.6394 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -1.9823 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -2.2979 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 0.5417 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -2.8043 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.8291 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 0.9541 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 2.0460 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -1.4512 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 0.9154 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 M END $$$$ XEO00631 Candoxatrilat -OEChem-04222009573D 61 62 0 1 0 0 0 0 0999 V2000 2.5087 0.5234 1.8478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 -2.5346 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -2.2036 1.8052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -3.3457 0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 3.1686 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 1.3117 -1.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -2.2357 0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 1.5666 0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 0.2362 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.5419 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 1.4106 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -0.6520 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 0.4867 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 1.2817 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 0.7845 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 2.1908 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 -1.4932 -0.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9404 1.2427 1.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 3.5266 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 2.4189 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 1.0708 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 3.3556 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -2.2454 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 -2.4515 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 2.2129 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -3.1824 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -3.4642 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 -2.4379 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.0048 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -1.3401 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 1.3966 -2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 2.3888 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 -1.3054 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -0.0255 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 1.1343 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 0.0213 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.7256 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3808 2.2553 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 2.3955 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -0.8563 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 1.6809 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 0.2634 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 1.6527 2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 4.0761 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 4.1467 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 2.8707 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 0.4455 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5714 0.5236 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 2.9748 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 4.3387 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -3.1798 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -1.6222 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -2.8197 2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -4.1202 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -2.5218 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 3.0517 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -4.1097 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 -3.9618 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 -1.4655 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 -3.0759 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8734 -2.8825 0.6575 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 0 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 $$$$ XEO00632 Sodium arsenite M END $$$$ XEO00633 SR-12813 -OEChem-04222009583D 75 75 0 0 0 0 0 0 0999 V2000 1.3025 -0.0055 1.6314 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3085 0.3498 -0.5393 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 -0.3191 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 1.2502 2.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2891 -1.2219 2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 1.0512 -2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -1.1721 -0.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -0.1854 2.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 0.9915 0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -2.6912 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 2.2984 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -1.3295 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 1.0706 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 -0.1935 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -1.2012 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 1.1988 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 0.0628 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -3.0979 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -2.8266 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -3.7940 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 3.5838 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 2.5307 -1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 2.2678 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6445 0.1969 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 0.1893 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4438 2.5192 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 -2.5548 1.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 2.4546 -2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0829 -1.4163 -1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 3.5201 3.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -3.5036 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 2.8680 -3.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -2.8911 -1.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -2.0419 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 2.1499 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -4.1326 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -3.0153 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -2.4654 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 -3.8656 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -2.2218 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -2.5294 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 -4.7874 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 -3.6883 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -3.8203 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 3.7251 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 3.5941 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 4.4769 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 1.8050 -1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 2.5476 -2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 3.5056 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 3.2402 1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 1.5291 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 2.0942 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.2977 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 0.5024 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 2.4484 2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 2.8291 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -2.6874 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -2.7495 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 2.9538 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 2.7328 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 -1.1210 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 -0.8213 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 3.2083 4.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 3.5851 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 4.5128 3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -3.3035 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -3.3673 3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 -4.5435 2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 2.5813 -4.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 2.3612 -4.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 3.9488 -3.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 -3.4929 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 -3.2010 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 -3.1156 -1.9525 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-04222009583D 58 60 0 0 0 0 0 0 0999 V2000 3.7246 0.4822 1.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 4.5451 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 0.9961 -0.5711 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 0.0071 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 -1.2223 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 0.1306 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 -1.4512 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 1.2222 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -2.4768 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 0.3276 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 0.0520 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 -1.7299 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 0.3664 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 1.6107 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 1.8884 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 0.4459 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 0.1704 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -3.1810 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 -2.9008 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 0.8070 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 0.6812 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 2.7400 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 3.0176 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -4.3597 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -4.0796 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 3.4435 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -4.8089 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6275 2.2015 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 1.0746 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 -2.2898 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -0.5929 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 0.3899 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -0.1021 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 -0.9468 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6384 -1.7936 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -2.6836 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 1.0734 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 1.5629 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6112 0.5938 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 0.1081 2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 -2.8389 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -2.3409 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 -0.1080 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 1.6265 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 1.6100 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 -0.1719 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 3.0674 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 3.5565 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -4.9266 1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 -4.4294 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 -5.7263 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 2.0633 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4986 3.0802 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4228 2.4329 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0458 1.1585 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4802 1.9302 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5965 0.1611 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 4.9057 -1.0904 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-04222009593D 40 42 0 0 0 0 0 0 0999 V2000 -3.5473 1.9894 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0081 -1.7499 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -0.5197 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 -0.0685 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 -1.3815 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6591 0.1264 -0.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.9195 -1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 0.4831 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 -1.5203 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 0.7817 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 0.1963 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 0.9709 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 -0.6855 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 0.8136 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 0.0169 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -0.3094 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 0.4870 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 1.2568 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 1.5369 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.1344 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3643 -1.6391 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2290 -1.8799 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.6114 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1987 0.6286 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6905 0.4882 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 -3.0108 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 -1.5243 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 1.5708 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3942 0.0675 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9031 -2.0046 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -1.8779 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -0.8221 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 1.9985 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -0.8829 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4173 -0.5543 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 2.4141 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 2.2891 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 1.6850 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 -2.5607 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0326 -1.5302 1.3556 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-04222009593D 48 49 0 0 0 0 0 0 0999 V2000 0.6769 -3.2654 0.9171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 0.6946 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 -1.0502 1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -1.9854 -2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1071 1.8059 1.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2353 -0.1690 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 0.9551 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.2430 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -1.2832 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -1.1159 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -2.2398 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -2.1562 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 2.1588 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -1.3725 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 3.4046 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.6782 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 3.7287 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 4.5690 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 -0.7110 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 -0.0500 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -4.4628 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.2962 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 0.2131 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 0.9226 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 0.8397 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 1.1943 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.6282 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0831 1.1696 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -2.9010 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 1.9900 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -0.1453 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.8738 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 4.3071 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 4.3451 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 4.2886 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1404 5.3819 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4328 4.9426 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 0.4902 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -0.1391 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7198 -1.2409 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7504 -4.9391 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 -4.2637 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -5.1475 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 0.0851 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -0.0558 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 1.1926 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 1.0463 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7641 1.9158 0.4964 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 $$$$ XEO00637 HK-001 -OEChem-04222009593D 26 27 0 0 0 0 0 0 0999 V2000 -0.5223 -1.3356 0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -2.8849 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 0.5700 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 0.1643 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 0.0651 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.5415 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 0.6803 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6485 0.7728 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 1.8403 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7826 -1.7376 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.4569 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 0.0864 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 1.9595 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 0.8178 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 -0.9304 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 0.4283 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 0.4280 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 1.7737 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 1.8582 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 2.7279 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.3406 -0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3297 -1.0049 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 0.4685 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 0.3478 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 2.9449 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 0.9309 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO00638 Omapatrilat -OEChem-04222009593D 51 53 0 1 0 0 0 0 0999 V2000 3.6684 -1.8044 -0.7981 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -3.3598 0.2584 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 0.7273 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 2.5959 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 1.1275 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -1.8934 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -0.0234 0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -1.6277 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -1.1467 0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5207 1.3518 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9431 -0.8157 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 1.6197 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 0.5226 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.6552 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6934 -0.2116 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -2.2092 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 -2.9046 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 1.6544 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -1.7511 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -1.7189 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3383 -0.6288 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 0.7600 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 1.3211 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 1.4419 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 2.6022 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 2.7230 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 3.3031 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.9613 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 2.0492 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.7780 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 -1.6150 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 2.5995 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 1.6517 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 0.7250 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 0.5047 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.2900 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -1.4215 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.9611 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3854 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -3.7017 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -1.4366 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -1.5807 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 2.8057 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 -0.7707 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -0.6905 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -3.3011 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.7899 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 0.9971 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 3.0539 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 3.2684 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 4.3003 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 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 8 14 1 0 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 0 0 0 0 10 12 1 0 0 0 0 10 18 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 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-04222010003D 47 49 0 0 0 0 0 0 0999 V2000 -1.7037 1.4012 -0.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 0.7895 1.5058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -3.4087 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 0.3722 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 -3.6568 0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 -0.2678 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0053 0.0254 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3135 -1.7739 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3446 -0.7067 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 -2.4995 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 -2.2058 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 0.8465 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 1.9116 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 1.5874 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 1.0783 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 0.7379 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 3.2270 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 2.9165 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 3.7363 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9429 -0.6345 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 1.2908 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 -1.4536 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4430 0.4718 -0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -0.9004 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -2.8847 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4618 0.1586 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1438 1.1037 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7187 -0.2849 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 -2.2027 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 -1.9656 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7586 -0.2955 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3986 -0.5360 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 -3.5793 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 -2.1987 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7910 -2.6426 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2782 -2.6876 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 0.4422 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 0.0605 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 3.8643 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 3.3483 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 4.7693 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -1.0810 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 2.3482 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 0.9020 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 -1.4747 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0324 -3.3148 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -4.6595 0.3051 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-04222010013D 58 60 0 0 0 0 0 0 0999 V2000 3.6947 0.4866 1.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 3.4602 1.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9972 0.7940 -0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 0.0901 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.1273 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.1932 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8302 -1.3587 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.3214 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -2.3866 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 0.2943 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 0.1908 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -1.5385 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 0.3899 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 1.8062 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 1.9095 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 0.3929 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 0.2896 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -3.0045 0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 -2.9011 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 0.7061 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 0.5861 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0143 2.9519 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 3.0549 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 -4.1876 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -4.0841 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 3.5762 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -4.7274 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7216 1.9548 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 0.8669 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 -2.2391 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 -0.5269 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 0.2964 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 0.1123 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.7045 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7226 -1.6064 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -2.4608 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 1.3207 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 1.5098 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 0.4647 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 0.2871 2.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 -2.5916 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -2.4089 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -0.1763 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 1.5709 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 1.4873 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.3095 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 3.5407 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -4.6875 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2685 -4.5045 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 4.4686 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -5.6482 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 1.8016 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6003 2.8779 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5451 2.1147 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0926 0.8748 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5057 1.7609 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5715 -0.0151 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 2.9032 2.4853 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-04222010013D 65 67 0 1 0 0 0 0 0999 V2000 -0.7451 -1.7763 1.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 2.0662 -1.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 2.6523 -1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 1.1370 -2.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -1.3214 0.5304 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1807 -0.2596 -0.3709 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8243 -2.3947 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -1.8797 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 0.1618 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 0.9130 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -0.6142 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 -3.3682 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -3.2236 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 0.4518 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9853 -0.8052 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 1.3459 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 1.3082 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 0.9349 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -0.2187 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.6947 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 1.5070 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 2.7399 2.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 0.4022 2.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5038 1.4194 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 0.2127 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5473 0.3866 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8716 -0.8926 -1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -0.6602 -2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3088 -1.9191 -3.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -0.7999 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.7120 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -2.5765 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 -2.4363 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 1.5590 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 1.5212 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -4.0389 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 -3.9850 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 -2.8239 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -2.5988 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -3.8096 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -3.9191 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 -1.0981 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -0.8489 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 2.5870 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 1.8728 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 2.2786 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 3.5274 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 2.7121 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 3.0442 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 0.3782 3.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -0.6275 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 0.7524 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.1506 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7089 -0.5712 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 1.1776 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 0.7304 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 2.8043 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 -1.2360 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1567 -1.6852 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8354 3.3311 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 0.1437 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 -0.3385 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 -2.2477 -4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6169 -2.7356 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 -1.7309 -4.2627 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 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 31 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 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 $$$$ XEO00642 Tetrathiomolybdate M END $$$$ XEO00643 Leukotriene B4 -OEChem-04222010023D 56 55 0 1 0 0 0 0 0999 V2000 6.0865 1.5492 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 4.1097 -0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 -4.5197 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 -2.5438 0.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3553 -1.6440 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -2.6810 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0263 -0.6922 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 -0.4213 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -3.7493 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -1.0185 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 1.1149 -0.6004 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0700 0.3650 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 -2.5459 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 2.0743 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -4.8622 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9992 1.5984 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 2.7977 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4897 1.7885 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 2.9474 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -3.1622 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 2.2464 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 2.4918 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 2.1492 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 2.6076 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -2.1676 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 -1.0473 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5966 -3.1835 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 -2.1627 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -0.2545 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 -1.2699 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 -0.8221 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -0.7439 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -4.1983 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 -3.2705 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -0.6224 -0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -0.7219 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 1.4915 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9306 0.1005 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5726 -2.8600 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -2.9473 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 2.7549 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 1.2415 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -5.4076 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 -5.5736 -0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -4.4590 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7964 2.3048 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 2.2753 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 1.8858 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 3.4486 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0687 2.5190 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 2.7020 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 1.9937 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 1.6838 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 4.0168 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 3.0822 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 -4.9274 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 50 1 0 0 0 0 2 17 1 0 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-04222010023D 53 56 0 1 0 0 0 0 0999 V2000 0.8579 2.1018 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.2617 -1.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 2.7571 -0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 3.9702 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 0.1266 -1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 3.4003 2.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -1.7256 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 1.9212 -1.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 2.4345 -1.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4913 -0.9553 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -3.2112 2.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -5.1300 0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 2.1890 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9090 3.3346 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8568 1.3252 -1.1437 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6023 2.8147 0.9852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5402 0.9397 -0.4695 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7219 3.9531 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -0.1160 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -1.3019 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 0.8283 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 0.3782 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 -0.8811 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -2.3029 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 1.1961 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -1.3318 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -2.2883 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -3.2656 -1.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 0.7433 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 -0.5181 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -3.2360 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -4.2131 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -4.1984 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.5808 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 4.0805 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 1.8499 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 2.1391 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 0.2732 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 4.6338 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 4.5280 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 3.2892 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 4.8248 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -0.4143 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 2.8881 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -2.3154 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.5485 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -3.2898 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 1.3736 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -4.9573 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 2.6460 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3620 -1.8463 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -3.9356 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -5.7123 -0.4935 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 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 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 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 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-04222010023D 51 54 0 1 0 0 0 0 0999 V2000 3.5881 0.6766 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8403 -1.5149 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5141 -0.4818 -0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 2.0947 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -2.4581 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 3.1909 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -0.2986 -1.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -1.2086 2.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.5085 1.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9122 0.9083 0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 -0.2047 0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9375 1.2611 -0.1755 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1972 -1.1363 -0.4411 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5227 1.5626 0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8198 -0.6880 0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0969 2.9883 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 -1.2599 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -0.9034 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 -1.3579 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.6453 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 -0.7433 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -1.0998 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 -0.4622 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.1094 -0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -0.0596 -1.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 0.1563 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 -0.8906 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3031 1.4572 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1384 -0.6379 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6654 1.7101 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5831 0.6625 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -0.3931 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 1.4853 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -1.1869 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 1.4363 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 -0.8178 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 3.7281 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 3.1592 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 0.1331 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 1.9073 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3225 -2.7207 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 2.5235 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.8272 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -1.6541 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 0.1814 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -1.4629 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 -1.9098 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 2.2844 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8430 -1.4627 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0057 2.7250 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3999 0.0709 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 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 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 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-04222010033D 56 60 0 1 0 0 0 0 0999 V2000 3.0497 1.8277 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 5.8440 -0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -1.1365 -4.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 -3.6956 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -3.0490 2.5936 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0497 -1.9046 1.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 0.2932 -0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6553 0.4455 -0.4506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7404 1.7260 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 2.5281 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -0.6625 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 -0.4885 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.2920 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 3.9076 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 -1.7515 -0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -0.4558 -2.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 3.6848 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 4.4876 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -1.7423 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -0.0941 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 1.4910 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -1.3380 -3.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 -2.6336 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 -2.6027 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 -0.9544 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 -2.4269 -2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1283 -2.2088 1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 1.1225 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5822 0.3273 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -0.4400 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 0.3619 2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 -1.1934 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4986 -0.3916 2.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9076 -1.1691 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -0.0178 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 0.2671 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 4.5200 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -1.9200 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 0.3928 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 4.1568 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -2.0614 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 0.8734 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 1.2328 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9253 -3.5774 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 -0.6431 3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 -3.1143 -3.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 1.4337 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 6.0748 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7238 -1.8402 -5.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 -4.1969 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 -3.8710 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -0.5029 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 0.9636 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4512 -1.7987 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0880 -0.3687 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1798 -2.3801 0.5684 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 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 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-04222010033D 80 83 0 1 0 0 0 0 0999 V2000 -0.0276 1.7422 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.3824 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7049 2.7962 1.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -0.8822 0.5276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 0.0732 1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 2.1930 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 5.2948 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 5.3208 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 3.7009 -1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 -4.0003 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -1.0859 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 0.6752 -2.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 -1.8901 -2.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0250 -1.4034 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6043 -2.6723 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 0.7771 0.8582 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2613 -0.6135 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1041 1.0156 0.8799 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0975 -1.6847 1.0215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4020 2.9093 0.7324 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3249 4.1306 -0.1818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8430 -0.1566 1.5255 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4386 4.0995 -1.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8042 3.8987 -0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7659 2.6805 0.3613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8684 -3.0670 0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 2.5254 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.6893 2.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8598 -1.0994 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -0.4073 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -1.3570 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 -0.7993 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 -1.6006 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 0.1255 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4681 -2.0865 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4123 -0.2369 -1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9294 -2.4490 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 -1.8804 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9016 -1.5241 -1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1570 -1.5068 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 -2.5186 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4993 -1.7713 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -2.7834 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2918 -2.4097 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 0.8606 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 -0.6160 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 1.1943 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 -1.7358 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 3.0899 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 4.1907 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -0.2075 2.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 3.2945 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 4.8042 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 1.7626 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -3.3784 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -3.0862 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 3.4013 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9224 2.3877 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9972 1.6605 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 2.0350 2.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3017 5.3165 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5672 5.4269 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 2.8807 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -1.7573 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6999 -0.4112 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -4.8711 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 -0.9393 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6746 0.6619 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -1.3556 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9194 -1.6138 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 1.1290 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -2.8162 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3074 -3.4554 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5716 -0.9893 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 -2.8180 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0102 1.5093 -2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 -2.8150 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3481 -3.2814 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3329 -0.9768 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9933 -3.1170 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 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 4 17 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 62 1 0 0 0 0 9 24 1 0 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 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 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 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 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-04222010033D 50 53 0 1 0 0 0 0 0999 V2000 3.1727 -0.3865 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 0.2490 -2.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -0.3651 -2.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9623 -2.2921 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -1.9467 3.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -0.5884 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 2.4894 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 2.2878 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0757 -1.6488 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 0.1942 -1.4015 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4005 -0.8574 -1.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3973 -0.1622 -0.2131 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1059 -1.1665 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0884 -1.4740 0.8318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4025 0.9406 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -1.6784 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 0.6856 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 2.2183 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.7054 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 3.2388 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 2.9864 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 1.4138 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.0136 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 -0.8534 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1095 -0.4209 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 -0.9020 1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 -0.3540 -1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 -1.3142 1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 -0.7661 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7765 -1.2463 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 1.1641 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.7726 -2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -1.0944 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 -0.3153 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 -2.3829 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 -0.7804 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4596 -2.5210 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 1.0112 -2.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1463 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -3.0546 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 4.2353 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 3.7946 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -1.1935 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 -1.8962 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6758 1.6894 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 -0.9605 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 0.0187 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5334 -1.6863 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7086 -0.7106 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3403 -1.9507 0.6700 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 10 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 13 1 0 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 0 0 0 0 13 14 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 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-04222010033D 80 81 0 1 0 0 0 0 0999 V2000 0.6108 4.6583 0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 3.0727 2.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3916 -0.3088 -0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 0.6604 -1.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -2.0630 -2.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.2914 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -2.0944 -1.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5684 1.5690 0.7795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0176 -4.6060 0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -2.3289 0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3850 0.7253 -0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 3.2609 0.6062 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3958 2.6372 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 2.8663 -0.8330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5198 2.6016 1.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7194 2.7806 0.0545 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7984 2.0923 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 2.5696 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 1.6147 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 4.0869 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 0.5830 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 0.8507 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -0.4070 -0.2204 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8675 -0.0440 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 -0.2287 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 5.2736 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -1.6924 -0.8039 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2165 1.1473 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -1.6945 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 -1.5186 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -2.2807 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 -2.8615 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -3.5554 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 0.7350 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -3.6817 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9559 0.8533 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -3.2120 -2.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -3.9856 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -3.3602 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -5.0065 2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 3.1433 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 3.0886 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.5636 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 3.9355 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3092 1.5303 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 2.7356 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 2.3374 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8058 2.5180 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 1.5383 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 3.2312 -2.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 2.7385 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 1.3298 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 4.9471 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 4.0632 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 4.2504 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 2.5473 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 -0.4846 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 4.9766 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 5.2275 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 6.3448 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -1.4883 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 2.1728 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2078 1.0231 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 0.4662 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 -3.3386 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 -3.1512 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -1.7088 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -4.3529 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4565 -0.0956 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 1.3143 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6935 1.5207 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7404 -3.2995 -3.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 -4.1275 -2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -3.1189 -2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -2.6642 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 -6.0025 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -5.0457 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 -4.7736 3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7499 0.0130 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0352 1.4304 -0.0195 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 15 1 0 0 0 0 2 56 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 5 27 1 0 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 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 19 1 0 0 0 0 16 20 1 0 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 $$$$ XEO00650 Sphingosine 1-phosphate M END $$$$ XEO00651 Irosustat -OEChem-04222010043D 36 38 0 0 0 0 0 0 0999 V2000 4.6448 0.2878 -0.1922 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 1.7369 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 3.0987 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 -1.0028 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 1.0405 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 0.9347 -1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1992 -0.4323 -0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -1.9588 -0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 -1.6516 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 -1.0629 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -0.4706 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 0.4306 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9803 1.0506 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 0.7760 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 -0.6772 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.4419 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6132 1.9625 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 -1.9279 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 0.3545 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -2.0358 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2902 -0.8948 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 -1.8999 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 -2.9959 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -2.5577 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 -1.4647 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 -1.3923 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 -1.2177 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 0.9433 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 0.6108 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3977 0.7058 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1735 2.1294 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -2.8577 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 1.2849 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -3.0204 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 -0.9694 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 -0.8978 0.5546 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-04222010043D 79 81 0 1 0 0 0 0 0999 V2000 7.5482 -1.0760 2.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 -3.2487 -1.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9618 -1.8335 -0.8376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.6689 -0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7688 0.4975 0.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4020 0.9704 -0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4327 -0.6815 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -0.4411 -0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 2.8368 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 0.9044 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 1.6809 -1.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5430 2.1567 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 3.2667 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 2.0954 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 3.0676 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 0.2989 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 0.8597 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 0.7188 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 0.5355 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 0.1126 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.2522 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 0.5538 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 -1.0378 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9885 -0.6152 0.9215 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5082 -2.2131 -0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9458 -1.7771 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4260 -0.5745 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7071 -1.3936 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9437 -1.0086 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4931 -2.6421 1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9045 -0.5406 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3525 -3.5612 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2045 0.6721 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3249 0.2463 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 0.8388 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -0.7018 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5561 -1.6421 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -1.1982 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 -0.5291 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 3.7262 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 2.5435 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 1.7999 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 2.4189 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 3.0504 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 1.3987 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 4.0080 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 3.7738 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 1.7628 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 2.5068 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 3.0745 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 3.8017 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 3.4416 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -0.5826 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 0.5228 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7905 1.5501 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 0.8751 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9092 -0.5879 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 1.0341 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0662 1.3044 1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0204 -0.2669 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -2.6507 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4984 -2.6388 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 -1.4897 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -0.2192 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -0.1272 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9081 -1.8586 -2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 -1.7981 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 -3.6692 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4131 -3.2412 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 -2.3407 2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7349 -0.2015 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 -1.1669 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0624 -1.0607 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3322 -4.4491 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -3.0687 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4759 -3.8982 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0370 1.2390 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3482 1.3490 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5031 0.3784 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 67 1 0 0 0 0 2 25 1 0 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 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 35 1 0 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 0 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-04222010043D 47 49 0 0 0 0 0 0 0999 V2000 -0.2903 -0.0427 -0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -1.8772 -1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 2.6506 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 3.2905 0.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 3.5839 0.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 -0.2508 -0.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 -0.9494 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.1426 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 1.3561 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -2.2563 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 -0.8227 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.0207 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6382 1.4872 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 2.4925 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4255 0.3933 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 2.2442 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 0.6876 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -3.1617 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -3.6436 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.1963 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 0.8635 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.1187 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 0.5483 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -4.5460 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -3.2978 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 0.0570 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 -0.0472 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -2.7925 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 -2.0826 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 0.4951 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -3.4581 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.0523 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 1.2448 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 -1.6031 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -0.5017 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 0.7087 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -4.7801 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -5.4904 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 -4.0683 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -2.5291 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.9333 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -4.1961 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 3.3358 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 2.9991 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 1.0099 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -0.6894 -2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7252 -0.3433 -1.1288 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-04222010043D 88 92 0 1 0 0 0 0 0999 V2000 5.0361 -0.1185 0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1536 -0.5975 -0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -0.7184 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -1.0988 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 0.0457 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4150 -0.1034 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -1.4572 -2.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 -4.2019 0.9699 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5799 -1.7943 1.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -3.3818 -1.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 0.0467 3.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 0.6582 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -3.9215 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -3.0865 0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 4.8311 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7396 -0.5838 -0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4030 0.1572 1.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5708 -0.5374 -1.2565 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0482 -0.2963 1.5707 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6569 -2.9129 0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7444 -1.8725 0.5914 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2566 -0.9232 -0.5779 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6126 -2.9165 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1072 -0.5062 0.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0780 -1.5078 -0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6366 0.5119 2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 0.5316 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -1.0113 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.0283 -1.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -0.8404 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6597 -0.3495 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -1.6493 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -1.9620 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.3127 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 0.3725 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 -2.6366 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 1.3641 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 1.5409 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 2.2345 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6794 2.1922 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 1.9953 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1954 3.3622 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 3.2978 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 3.1011 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1496 3.7523 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 3.9045 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 4.1844 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 5.2424 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 -1.6188 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.2383 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4898 0.4576 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0732 -1.3567 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 -2.7041 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3714 -2.1982 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -1.9828 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 -3.6168 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -0.1230 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -1.5231 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 0.4023 3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5307 1.5729 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6598 1.4884 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8903 0.6942 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6592 0.2209 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6426 0.9644 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4183 -1.0587 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8857 -2.3483 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -4.8429 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 -1.4763 2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -3.4317 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -3.0907 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 1.7773 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.3385 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 0.5808 4.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 1.9148 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -4.0288 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 1.8494 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 1.5050 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7023 3.8008 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 3.4011 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 3.9266 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 4.9333 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 3.3590 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 5.1983 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 4.2458 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 3.7485 1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 4.4676 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 5.5670 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 6.1126 0.5922 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 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 64 1 0 0 0 0 6 17 1 0 0 0 0 6 65 1 0 0 0 0 7 18 1 0 0 0 0 7 66 1 0 0 0 0 8 20 1 0 0 0 0 8 67 1 0 0 0 0 9 21 1 0 0 0 0 9 68 1 0 0 0 0 10 23 1 0 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 0 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 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 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 $$$$ XEO00655 Thiomalates -OEChem-04222010043D 13 12 0 1 0 0 0 0 0999 V2000 1.8460 -1.9122 0.3903 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 0.4215 -1.4262 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6683 1.5946 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 -0.3154 -0.5168 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5595 1.1199 0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -0.5536 0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6996 -0.9975 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 0.5998 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 0.0429 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5299 -0.3145 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -1.8916 0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -1.2627 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -2.7939 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 2 -1 4 -1 M END $$$$ XEO00656 Sulindac sulfide -OEChem-04222010043D 41 43 0 0 0 0 0 0 0999 V2000 -6.2953 -0.1774 -0.2205 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -4.2590 0.2894 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 0.4570 -0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.5501 -1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 0.5670 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -0.6518 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 1.6321 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -0.2999 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 1.1634 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 0.5049 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -1.9854 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -1.2618 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 1.9118 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 3.0797 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -2.9632 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -2.6043 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 1.4022 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 0.5100 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 1.2129 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 1.1200 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 0.7289 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 0.6361 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 0.4407 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0429 -1.7137 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -0.3854 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 1.3779 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -2.2829 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -1.0558 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 2.9971 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 3.2381 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 3.5528 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 3.5978 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -3.3820 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 1.4352 -2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.2680 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 0.5910 -2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 0.4164 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 0.4564 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 -1.4991 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9939 -2.2480 -1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 -2.3551 -0.6420 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 $$$$ XEO00657 Antimony M END $$$$ XEO00658 Bakuchiol -OEChem-04222010053D 43 43 0 1 0 0 0 0 0999 V2000 5.7507 -1.6598 0.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 1.8542 -0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5391 0.8011 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 -0.3250 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 2.5482 -1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 1.1413 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 2.9730 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -1.2354 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 1.0150 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 -2.3028 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 3.1405 1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 0.3121 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 -3.1751 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 -2.6988 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -0.6068 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 0.5830 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -1.2721 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -0.0824 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -1.0101 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 0.3520 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 1.3179 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 0.0897 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -0.8914 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 3.0016 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 1.8563 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 3.3511 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 0.7197 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 3.7287 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -0.9779 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9296 1.4539 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 3.9917 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 2.4555 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -2.8453 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4286 -3.1499 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7798 -4.2105 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -3.6949 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -2.7388 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -2.0223 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -0.8653 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 1.3039 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -1.9971 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 0.1261 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 -2.2629 1.2869 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 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 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-04222010053D 43 45 0 0 0 0 0 0 0999 V2000 -5.7294 -0.1929 -0.2715 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -4.2635 0.1517 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 0.5019 -0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 0.6235 -1.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4449 0.1011 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2736 0.2534 -1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 0.5594 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9677 1.1500 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 1.6214 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -0.6599 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -0.3116 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 0.5009 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 1.8949 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -1.9911 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 -1.2746 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 3.0681 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5164 1.3828 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -2.9701 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 -2.6147 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 1.2307 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 1.0608 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 0.4161 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3023 0.5522 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 0.7442 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 0.5743 1.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 -1.9571 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 -0.4047 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 1.3579 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 2.9792 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -2.2857 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -1.0713 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 3.5111 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 3.6126 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 3.2297 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -3.3932 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 1.4812 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 1.1781 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7764 0.6223 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 0.3181 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 -2.1930 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 -2.3181 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 -2.4035 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1028 0.5312 -1.5074 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-04222010053D 56 58 0 1 0 0 0 0 0999 V2000 7.5436 -0.7033 -1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 0.2449 -2.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 -2.1009 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9643 -2.3178 1.9162 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 2.7942 3.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 3.8058 1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 -2.8823 0.6480 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9760 -0.6418 -0.5694 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.5333 -0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 -0.0982 1.3434 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 2.1632 0.6878 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 3.0153 -1.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 1.6035 -2.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 4.3970 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -0.0678 -0.9247 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4596 1.3261 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 -2.8456 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -2.2739 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 1.3942 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5885 -1.0728 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 -1.5074 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -0.4335 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -1.9290 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -2.0184 -1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -1.3284 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.4179 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -3.5401 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 -1.0664 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 -1.3523 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 0.7134 -0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 0.9611 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 2.7920 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 1.7910 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 3.1293 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 0.0175 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 1.7405 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 1.9946 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -3.0646 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -3.6212 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -1.2426 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 0.7717 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 1.0159 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -2.0937 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -2.2785 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2084 -1.0442 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -1.2335 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0485 -4.2004 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 -2.8047 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 -4.1700 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9397 0.0830 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2358 -1.3587 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 2.4063 -2.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 0.8906 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 3.6961 3.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 5.1547 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4254 4.5318 0.7672 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 8 15 1 0 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-04222010063D 85 86 0 1 0 0 0 0 0999 V2000 -1.1329 3.5906 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 1.2588 -1.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 0.9832 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 -1.2528 -1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -0.9137 2.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 -1.7042 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 -4.5859 -1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6806 1.7566 1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2227 0.7139 0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -3.0042 0.5509 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 2.7860 -0.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.0556 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9311 1.9808 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2439 2.4468 1.2056 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0247 2.5425 -1.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4038 2.4677 -0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9024 1.3121 2.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 3.6603 2.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 1.6002 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 0.0328 1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 3.8655 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 0.5212 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 -0.0625 0.1985 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1967 -0.1677 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -1.0188 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 4.5965 -2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 -1.0060 -0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0766 -0.1741 2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 -2.1863 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -1.4352 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -2.3666 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 -2.3432 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5818 1.2262 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -2.8513 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -4.1068 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6961 1.8299 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.0842 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.7709 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -4.1683 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 2.1620 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -6.1752 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 1.9886 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 3.8696 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 1.1677 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 1.5569 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9528 2.7447 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 3.1617 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 2.0513 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 1.1093 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 1.6705 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 3.4576 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 4.5400 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 3.9252 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 1.9330 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 3.8341 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 4.4904 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 4.3756 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 1.3529 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -0.6279 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 4.1820 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 5.1664 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 5.3057 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -0.5119 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -0.1509 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.2183 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 0.2945 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3407 1.3828 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -3.2101 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -2.9282 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -2.7393 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 0.4342 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 1.7818 -1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -2.2728 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -2.0287 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 -1.7440 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -3.1328 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -4.7342 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 3.0449 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -6.8179 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -6.1955 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -6.6112 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 3.5034 0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 2.8063 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 1.1319 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7201 2.7102 -1.3347 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 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 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 0 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 0 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-04222010073D 36 39 0 1 0 0 0 0 0999 V2000 4.6468 -3.5938 0.2846 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 2.0877 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -1.5245 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 2.3176 1.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 -0.4947 -0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -1.4157 0.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 3.9083 0.6648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 0.8631 -0.7572 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6941 0.5421 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -0.2780 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -0.4258 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -0.6767 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 1.2146 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 -0.0259 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 0.9423 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -1.0489 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1963 -0.4738 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 2.9916 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -2.0847 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -1.5096 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -2.4568 1.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 -2.3150 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 3.4565 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 1.1942 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -0.9581 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 1.9665 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 1.4695 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -0.8770 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 0.1217 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 2.9714 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 -2.7050 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -1.6803 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -2.6469 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -3.3824 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 -2.0271 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 3.9731 2.4135 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 0 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 $$$$ XEO00663 Satraplatin M END $$$$ XEO00664 CI-1040 -OEChem-04222010073D 39 41 0 0 0 0 0 0 0999 V2000 6.7364 -2.6036 -0.8962 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -2.5423 2.1462 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.9864 0.5185 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 4.4931 0.1896 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 -0.8194 0.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -1.0191 -0.6286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 0.2902 0.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 -0.2578 0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -1.5810 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4811 -1.3970 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3932 -2.2135 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 -0.4234 0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7615 0.0771 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 1.2131 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 1.0359 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 2.4982 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 2.1439 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.8003 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 3.6061 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 3.4289 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 -1.8532 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -0.2692 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0952 -2.3701 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -0.7862 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -1.8366 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 -2.2376 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3428 -1.9237 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7116 -0.4364 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8931 -1.7961 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -3.2879 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5792 0.4144 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -0.0851 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 1.1469 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 2.6781 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -0.9160 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 4.6065 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 0.5279 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -3.1892 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 -0.3602 -2.0652 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-04222010073D 62 66 0 1 0 0 0 0 0999 V2000 -0.1770 -3.2454 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 2.2218 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 0.0113 0.5598 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9477 1.6817 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -1.8369 0.1505 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4267 -1.4695 -0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6381 0.0666 -0.4949 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1617 -1.0473 -0.5568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0925 0.4664 -0.9583 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1521 -0.2322 -0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5270 0.7488 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 -0.1553 -1.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -0.1984 0.5977 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5438 -2.1563 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -1.5763 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 -1.7532 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -1.0932 1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 2.0059 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 0.3507 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -2.0029 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3453 0.0441 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3512 2.5774 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 1.8678 1.4122 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1865 0.2779 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 1.5811 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -0.4368 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6332 2.0543 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 1.2479 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.8945 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 0.4576 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1465 -0.0566 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9114 1.1737 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 1.6148 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 0.4621 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 -0.7950 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 0.6811 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4608 -3.2451 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -1.9408 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4856 -0.7842 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -2.4644 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -2.2077 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 -2.1840 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 -1.9621 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 -0.5503 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 2.5398 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 2.2465 -1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 0.0967 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 -0.1150 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -2.6560 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 -1.4528 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -2.6476 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 0.1898 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1074 -1.0061 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 0.6406 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 3.6454 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 2.5041 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 2.2134 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -3.7319 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 2.1828 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2873 -1.4266 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 3.1895 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 3.0344 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 58 1 0 0 0 0 2 23 1 0 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 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 24 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 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-04222010073D 50 53 0 1 0 0 0 0 0999 V2000 -4.7060 -0.5751 -1.8882 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -1.1428 0.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0496 -1.8169 -0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 -2.9565 1.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -0.3049 -1.6608 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 0.1898 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 1.2750 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 0.2053 0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4982 2.6975 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 1.2485 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 0.0686 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 3.2761 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 2.2250 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.2619 0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 0.2798 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -1.7917 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -0.3873 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 0.1546 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -0.1790 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -2.9270 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -0.1950 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -0.1980 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 0.1936 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0258 -0.2454 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 0.5500 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5457 0.1123 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7066 0.5052 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 1.0026 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 0.5198 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 2.7048 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 3.3881 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 1.4387 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 0.2487 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 2.6882 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 4.2924 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 3.3349 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 2.1046 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 3.2628 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 2.0448 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -0.4344 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 0.5178 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -1.4112 2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -0.6855 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 0.3157 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -3.7399 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -0.4638 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6870 -0.5511 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 0.8583 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6204 0.0826 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 0.7798 2.9403 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-04222010073D 40 41 0 1 0 0 0 0 0999 V2000 6.8082 3.0947 0.5871 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -1.8022 -0.7627 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -4.4117 -0.5648 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 2.5585 -1.6433 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 0.3033 0.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2794 1.0850 1.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9366 2.1640 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 0.6885 1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 0.2587 -0.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.7084 0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 -1.0900 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 -1.4360 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 1.2537 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7674 0.1720 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 0.8957 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -2.1022 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8258 -2.7525 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9944 1.1505 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.3821 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -3.4394 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -3.7645 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 2.0485 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 0.3758 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 2.6782 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 1.0055 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9745 2.1566 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3509 2.2507 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 -0.8199 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4096 0.2627 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 0.8867 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 0.1843 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6915 1.2935 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -3.0451 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -4.8060 0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.5460 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 -0.5032 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 3.5740 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 0.5860 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6824 0.2024 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1925 2.0287 0.3083 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 6 13 1 0 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-04222010073D 54 58 0 0 0 0 0 0 0999 V2000 -0.0029 -4.5029 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 2.9077 -0.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 2.8880 0.5084 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 2.1087 0.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 2.1663 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 -2.8593 -0.0276 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -2.8489 -0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -1.0272 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -1.0220 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -2.4191 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 -2.4141 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -0.6323 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 -0.6214 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -3.1274 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.3317 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -1.7968 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -1.7829 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 0.6122 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 0.6257 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -1.7808 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 -1.7610 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 0.6442 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 0.6634 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 -0.5359 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 -0.5135 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 -5.1757 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.9255 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 1.9475 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 4.2189 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 4.1974 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 5.1585 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 5.0886 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 0.7557 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 -3.8305 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -3.8189 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 1.5235 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 1.5353 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 -2.6997 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 -2.6775 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 -0.5082 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 -0.4814 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -4.9219 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -6.2528 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -4.9261 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3369 4.5644 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 4.1857 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1741 4.1360 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 4.6051 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 5.1861 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 4.8142 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 6.1723 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 5.1431 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 4.6823 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 6.0998 1.4800 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-04222010083D 46 49 0 0 0 0 0 0 0999 V2000 1.1127 -1.3348 1.8443 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 -1.6654 2.6663 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -1.7986 2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 2.5476 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 1.7480 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 0.3737 1.6267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 -2.2953 -2.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 0.4763 1.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 2.6301 -0.5399 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 -0.1466 0.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7196 0.8696 0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -1.9241 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -1.8478 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -1.2712 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -2.4972 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 0.0915 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -2.0780 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.9921 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -0.1597 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 0.6472 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 -1.5223 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -2.9695 -1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -2.8461 -2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 2.0453 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 0.4150 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 2.1192 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 1.0612 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 2.7413 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 3.6418 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 1.9566 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 -2.5906 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 0.8320 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 0.7034 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -3.1425 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 1.7090 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -2.1701 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -3.4195 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 -3.1985 -3.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4144 0.6440 0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 2.0022 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 3.5645 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 3.1432 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 3.3544 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 4.5090 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 3.9233 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4542 2.9625 -0.0920 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-04222010083D 32 34 0 0 0 0 0 0 0999 V2000 -4.8426 -2.4885 0.0076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4665 0.3059 -0.1470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4564 0.3848 2.2398 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -1.4287 1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 -1.7514 -1.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 0.2698 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 1.3197 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 1.4011 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2874 0.2650 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -1.0643 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 0.3282 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 0.1975 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1974 0.3238 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 0.1930 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 0.2563 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 0.2516 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -0.9565 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 1.4560 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -0.9602 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0445 1.4524 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 0.2444 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8984 2.0645 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4122 1.0680 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 1.2122 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 2.1992 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 0.3770 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 0.1427 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 0.1387 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0367 -2.3128 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 -1.8960 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 2.4065 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5743 2.4003 -0.2577 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-04222010083D 55 57 0 0 0 0 0 0 0999 V2000 3.5561 1.9871 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 3.1515 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 1.3846 -0.9245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -0.1847 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -1.5566 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -2.3590 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 0.3962 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 0.6813 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 -2.4075 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 0.6901 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 0.6085 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -2.6123 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 1.0544 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 1.1382 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -2.8344 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -2.7458 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 1.4601 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 1.2306 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 1.1491 1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 1.8847 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 1.9685 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 -3.6335 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -3.5451 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 2.3417 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 1.6908 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -3.9889 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8901 1.7000 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2182 1.3506 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -3.3187 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -1.8342 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 0.5216 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 0.3707 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -1.6792 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -3.1542 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -3.2198 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 0.7058 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 0.8574 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -2.5658 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -2.4059 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 1.4838 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 1.3253 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 2.1716 2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6937 2.3176 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 -3.9792 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -3.8213 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 0.6969 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.4506 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 -4.6109 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 0.9706 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 2.6826 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 2.0830 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2681 3.3707 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 1.1053 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 0.5814 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5020 2.3199 0.0569 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-04222010093D 61 66 0 1 0 0 0 0 0999 V2000 7.7872 -0.3625 -1.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3747 -0.3252 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -2.0348 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.3060 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5547 0.9297 0.5830 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0536 1.0536 0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7760 -0.1788 0.7702 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6455 -0.5235 0.1063 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2332 -1.5717 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 -1.3314 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 2.1952 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 2.2585 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 0.8091 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -1.4954 -0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 0.4133 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 2.0029 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -0.5194 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -1.1272 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 1.7611 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 0.7403 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7358 -1.5900 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 -0.2141 -1.1572 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5190 0.0741 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -1.6004 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -1.0041 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 1.2588 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 -0.9125 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 1.3327 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0114 0.2676 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -0.0606 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 0.8069 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 1.1258 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -2.0109 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -2.3364 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -1.1176 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -2.2601 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 2.9977 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 2.5450 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 3.1521 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 2.4756 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -1.1720 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8071 -2.5043 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 2.9130 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 0.2906 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -1.4147 2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -0.7194 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -0.5288 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 -2.1473 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -1.1914 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 2.4485 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3522 1.7284 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3219 0.4273 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 -2.0776 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0539 -2.2396 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 0.1984 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0166 -0.7204 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8923 -2.1705 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 2.0859 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3732 -1.7347 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 2.2333 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9926 0.3539 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 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 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 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 $$$$ XEO00673 ZIO-101 M END $$$$ XEO00674 Acyline M END $$$$ XEO00675 NVP-BKM120 -OEChem-04222010103D 50 53 0 0 0 0 0 0 0999 V2000 3.4514 -0.3643 2.7744 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 0.8486 2.1494 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -1.3204 2.0995 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 -4.2599 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 5.0670 0.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 -2.1530 -0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 2.5058 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 0.1954 -0.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 1.1293 -0.4119 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 -0.3383 -2.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1936 -0.5059 -1.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -2.0241 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -3.1391 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 3.5669 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 2.6873 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -1.0333 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 -3.4046 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 -4.4601 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 1.2167 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 4.9300 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 4.0976 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -1.2579 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -0.1281 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -0.2251 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -0.2990 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -0.2482 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -0.3927 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4631 -0.2821 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -0.4084 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 -1.5379 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -1.4114 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -2.7544 1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -3.3167 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 3.4889 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 3.4897 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 2.5263 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6959 1.9776 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -3.8633 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 -3.3238 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 -5.1607 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -4.9255 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 5.7243 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 5.0792 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 4.2419 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 4.2756 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -2.2533 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -0.1935 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0404 -0.4534 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -0.5113 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -0.1377 -0.5801 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-04222010103D 31 33 0 0 0 0 0 0 0999 V2000 -1.9647 -1.8486 -0.1295 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6592 2.6867 -0.0680 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 1.5886 -1.1413 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 0.0244 -0.8721 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 1.2745 0.8191 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 1.1337 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -2.3922 -1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -2.6442 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 0.3733 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -1.1736 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 -0.4873 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 0.1981 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 0.7920 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 -2.0392 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 0.7106 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 -0.7219 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.1411 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -1.5158 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 1.8652 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 0.3553 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8119 1.6491 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -0.3323 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 0.6448 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 -3.1116 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 1.7821 0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 -1.7282 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 -2.2141 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 2.8813 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3642 0.1885 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 -0.8243 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -1.0823 0.7556 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-04222010113D 54 58 0 0 0 0 0 0 0999 V2000 1.2319 4.3824 -1.4048 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6187 -1.0537 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -1.4442 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -2.4190 0.7808 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 0.4528 -0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 -3.0279 0.5451 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -0.1855 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 -0.8285 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 -0.8347 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -1.8336 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -1.4705 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 -2.7601 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -1.4438 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -0.8933 0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.6835 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 -2.1004 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 2.0385 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -2.1232 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 2.7211 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5461 -1.8384 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 4.0301 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 2.8218 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 2.2776 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 4.8960 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 -2.8870 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -0.5261 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9163 3.1339 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 4.4290 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 -2.6234 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3766 -0.2625 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2833 -1.3111 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 0.2298 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -3.4769 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 -0.3440 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2012 -0.4483 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 -1.3927 -2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -0.9063 -1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -2.4962 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 -1.9250 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -2.8509 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -1.1382 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -3.3744 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9027 -3.0989 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.3962 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 2.5686 -1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 1.2782 1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 5.9115 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -3.9132 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 0.2992 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 2.7829 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 5.0880 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 -3.4443 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7234 0.7644 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7584 -0.0949 -0.3591 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 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 34 1 0 0 0 0 14 35 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-04222010113D 57 60 0 1 0 0 0 0 0999 V2000 -2.8740 2.5865 -3.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 1.4952 -1.7573 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6598 1.1526 0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -1.0618 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.8060 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -0.3759 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -2.9456 -0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 1.0634 -0.7394 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9120 1.2492 -0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0800 1.6074 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 2.8032 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 2.2698 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 2.5760 2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 2.2352 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.1436 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 1.6145 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 0.4680 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -0.5278 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -2.0473 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 -3.3840 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -4.1310 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -3.8800 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 0.8791 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -4.4606 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 0.7261 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 1.1935 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 0.1179 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -0.0184 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 0.4574 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 0.2729 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 1.7974 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 0.7417 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 2.9546 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 3.7151 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 3.1552 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 2.0417 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 3.4606 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 1.7390 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 3.1663 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 2.5387 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.7478 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 1.3081 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.4874 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 2.1672 -4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -1.2017 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 -3.5533 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 -5.0681 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -4.8883 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 1.6434 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 1.2477 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -3.5486 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 -5.0263 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -5.0626 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 1.6760 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -0.2543 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -0.4921 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 0.3893 0.1717 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 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 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 $$$$ XEO00679 GSK-369796 M END $$$$ XEO00680 Lanthanum Chloride Hydroxide M END $$$$ XEO00681 CB-839 -OEChem-04222010123D 64 67 0 0 0 0 0 0 0999 V2000 5.0159 3.2809 0.1901 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -2.6460 1.9326 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7001 -3.6263 3.6812 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -1.5428 3.2616 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 -3.1966 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 0.2988 -2.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2291 -1.3605 0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 4.4554 0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 2.4659 1.9878 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 1.8681 -0.9832 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3588 3.6821 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 1.3326 1.5336 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 0.7651 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9284 -3.2005 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 4.5732 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2931 5.4440 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0276 5.0704 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 4.9481 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 4.1825 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 3.5500 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 3.1454 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 2.3584 -1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 2.6608 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 1.6174 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 0.1939 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 -1.2461 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 0.7694 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 -1.5586 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 -2.2673 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 -1.2049 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -0.6458 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0855 -2.8922 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1470 -3.6008 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 -3.9133 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0347 -2.7045 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2487 -3.4875 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 -4.8683 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0371 -4.5470 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 -5.4162 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 -2.7372 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 4.5416 1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 3.5404 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 5.4783 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 6.4727 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 6.0783 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 5.1730 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 5.6422 1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 4.9712 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 2.9433 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 1.5586 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6786 0.2904 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7162 0.7885 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 2.1476 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3314 1.2232 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0785 -0.7612 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1819 -2.0369 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8743 -0.7515 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -0.8885 -1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1669 -4.3959 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1046 -4.9539 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5408 -3.0505 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 -5.5164 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 -4.9238 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4239 -6.4897 -0.6230 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-04222010133D 32 34 0 0 0 0 0 0 0999 V2000 1.3083 0.4974 -1.7272 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -1.6405 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -1.7325 -0.5325 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 0.0095 0.8169 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 -1.9785 0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -1.4863 1.3342 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1725 0.2628 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 1.0295 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 2.3044 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 0.7548 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 2.8079 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 2.0369 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -1.0908 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 3.1968 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -1.1846 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 -0.2756 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -1.3570 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 0.2010 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 -1.9218 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 -0.4335 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8185 3.7992 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 2.4445 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 2.7871 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 3.3596 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 4.1914 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -2.6682 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -1.7869 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 1.0417 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -1.6608 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6294 -2.9055 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -2.7669 1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 -0.1002 0.7683 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-04222010003D 47 48 0 0 0 0 0 0 0999 V2000 7.4029 -1.3263 0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 -1.1972 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -3.3404 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -1.9508 1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 3.9183 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 2.0147 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 0.1624 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 0.0187 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.7881 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 0.0090 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 -0.2584 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.1716 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 -0.9225 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -0.8321 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -0.3500 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 1.4098 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 0.7211 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -2.1824 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -1.3004 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 2.8559 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 2.0663 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -2.0125 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 -1.0140 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.5414 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 1.3763 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 -0.2460 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 -0.7771 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 3.8125 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 2.3169 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 0.8262 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 0.0602 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -0.7339 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -0.1676 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 2.2679 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 0.6886 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -2.7946 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -1.3074 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 0.7093 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.4686 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1616 -3.2862 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 -2.1323 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -0.0732 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 0.6611 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8763 -0.5400 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 -1.2860 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 0.3132 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2037 -1.0768 -2.8876 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 $$$$ XEO00684 Carbidopa + levodopa M END $$$$ XEO00685 Aminoflavone -OEChem-04222010103D 29 31 0 0 0 0 0 0 0999 V2000 -0.0119 -0.7108 -0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 3.1304 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4776 -2.4367 -0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.8417 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 -0.4478 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 0.3551 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -0.0403 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 1.9737 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 1.6387 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 -1.5391 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 1.0503 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -1.3351 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -0.0431 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 0.4506 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -0.9039 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 0.0781 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -1.2764 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 -0.7854 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 2.4549 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 -2.5443 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6762 2.0484 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 0.1248 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7678 1.1210 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -1.2937 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 0.4594 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5243 -1.9484 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 -1.0755 -0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -2.2903 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 -3.3736 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00686 Silibinin B -OEChem-04222010003D 57 61 0 1 0 0 0 0 0999 V2000 1.8812 -0.2914 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -2.7833 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 0.1034 0.8337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -2.0364 -2.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 -3.1242 2.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3542 -0.6440 -2.5189 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2215 0.9233 -1.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 3.1091 0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4506 2.9635 2.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 3.1419 -1.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -0.9323 -0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4150 -1.7371 0.8107 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9092 -1.0861 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4739 -1.5288 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2112 -0.8360 -1.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8960 -1.1258 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -2.3376 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 0.1574 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -0.7129 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -2.4235 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.7538 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -0.3730 -1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -3.1604 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 0.4735 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 0.6755 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3971 1.1453 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9216 0.1736 -1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 1.0889 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7765 1.5245 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 2.1501 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 1.1783 -2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0235 2.1432 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 1.9219 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 2.1665 -1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5222 2.8467 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1432 -1.6140 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 -1.1152 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -1.8656 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -0.0621 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 0.2447 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6016 -1.7079 0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8745 -3.1484 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -3.4015 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -4.1124 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.1474 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 -0.5897 -2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 1.6980 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -2.7274 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4270 1.1790 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 2.4033 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -3.7616 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8219 0.3247 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3326 3.3049 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4028 2.9921 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5067 2.7162 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 1.9563 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5636 3.7044 2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 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 $$$$ XEO00687 Edelfosine M END $$$$ XEO00688 Zopolrestat -OEChem-04222009313D 41 44 0 0 0 0 0 0 0999 V2000 -1.0621 -1.7696 1.5343 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7952 -0.2916 -1.5883 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 1.3552 -0.1869 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 1.4275 -2.0771 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 2.6437 1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 -3.9686 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -2.4805 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3715 1.5657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -0.7725 1.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 0.7595 1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 0.2099 2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 0.4845 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 1.6510 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -0.7395 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 1.6072 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 -0.1308 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 0.1097 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -1.2858 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -2.0348 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 0.5080 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 2.8518 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7228 0.7260 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 -0.0624 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -2.0839 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 1.7058 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 2.8754 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -1.4489 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9013 0.5923 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -2.8100 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 -0.5522 3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 1.1510 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 -2.6524 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1135 -1.8705 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -0.3788 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8629 3.7752 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 1.8096 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 -3.1669 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 1.7256 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 3.8055 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3824 -2.0662 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -4.5069 -1.8579 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-04222009313D 50 50 0 0 0 0 0 0 0999 V2000 3.4970 2.1307 -0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -3.0183 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 -1.8431 -2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 1.1764 -1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 1.9201 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 0.2833 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 2.8668 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -1.0114 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 0.9369 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 0.1257 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -1.1689 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8684 -1.8234 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 3.6565 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.7612 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 0.8760 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 -2.0693 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 2.7814 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 1.1746 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 0.0119 2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 2.0609 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -0.8873 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 -1.5444 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -2.0974 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0444 -2.7763 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 0.6042 -2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 1.8951 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.1938 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 2.5008 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 2.2895 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 3.5771 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3043 4.3609 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 4.2551 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.1202 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -2.2584 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.5230 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 0.2258 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 1.5677 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9553 1.4553 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 -1.5294 1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -2.7787 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -2.6376 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7566 1.7572 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 0.7921 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 0.4115 3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 -0.5907 3.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -1.6585 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -0.3183 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 -3.5384 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 -3.2688 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7722 -1.4627 -2.7252 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-04222009333D 35 37 0 0 0 0 0 0 0999 V2000 -4.1498 -4.4347 -0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6441 -0.1141 0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -1.2826 -0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 4.9645 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 -0.5662 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.5425 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -1.5528 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -1.2071 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -0.5346 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -1.0385 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9188 -1.0396 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 -0.7023 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -0.7033 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 0.8504 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -2.8735 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0718 -2.8710 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 1.6645 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 1.5411 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 1.5415 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 2.9325 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 2.9329 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 3.6285 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 -1.1637 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 -1.1655 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -0.5694 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 -0.5706 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 -3.7785 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 2.0231 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6985 1.9955 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 2.0240 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 1.0136 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 1.0141 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8546 3.4743 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 3.4750 2.1488 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-04222009343D 47 47 0 0 0 0 0 0 0999 V2000 3.5776 2.5016 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2965 -2.2320 -0.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -2.6006 0.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 2.0909 0.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 0.1358 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 0.0914 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 0.1163 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5161 0.0771 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 0.1949 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 -0.0011 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 0.1482 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0257 -0.0487 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 0.2016 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2252 -0.1517 0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 0.1419 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5650 -0.1732 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 1.2248 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -1.2255 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 -1.3397 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 1.1021 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -0.2540 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -0.7219 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.0419 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 -0.8038 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 0.9603 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 0.9605 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -0.8015 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6133 0.9809 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 -0.7820 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 -0.6362 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 1.1203 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6577 0.8671 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5751 -0.8956 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 0.9865 0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 -0.7697 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1320 0.8514 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0366 -0.9058 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 1.1238 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -0.6091 -1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2126 0.6955 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1335 -1.0614 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6291 -1.0293 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7082 0.7408 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3838 -0.2480 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8508 -0.3344 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 3.1260 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0859 -3.2428 0.2942 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-04222009343D 30 32 0 0 0 0 0 0 0999 V2000 -2.5416 2.6359 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 2.5369 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -2.8071 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.6101 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -1.5356 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.8267 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.5697 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 0.5569 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -0.8395 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.3126 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -1.5823 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -1.5188 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 1.2740 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -0.8130 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 1.2490 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -1.5439 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 0.5803 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -0.8502 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.5433 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -2.6060 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -2.6312 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 1.1321 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 1.0702 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 -1.7715 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 -2.4936 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7781 -0.9665 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 3.0245 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 2.8827 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -2.4895 -0.0013 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-04222009343D 30 32 0 0 0 0 0 0 0999 V2000 4.3256 0.1130 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 1.3265 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 0.0614 -0.1345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -0.7622 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 0.5554 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 -1.8171 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -0.8069 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 0.5192 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 -1.3378 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9255 0.9392 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 -1.8375 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 0.8611 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 -0.1790 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 2.3825 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -1.5078 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6832 1.4901 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -2.7540 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -2.0148 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 2.3356 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -1.4234 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 -1.9960 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -2.8779 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 1.9110 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 2.7317 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 2.5062 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 2.9883 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.3041 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 2.0508 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 1.9391 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 1.5386 -0.1670 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 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 M END $$$$ XEO00694 LG-100268 -OEChem-04222009353D 56 59 0 0 0 0 0 0 0999 V2000 6.0706 -0.4637 -1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -2.3661 -0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 1.2387 -0.2744 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 1.2453 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 1.4299 2.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.6112 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 0.9600 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -1.6520 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0698 0.0720 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.4436 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 0.3495 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5567 -1.6482 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 -1.3377 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 0.5727 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.1273 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 1.7585 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 1.4572 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 -1.6621 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 -2.9434 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1047 1.1419 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 0.1348 -2.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -0.6867 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 2.9409 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -1.2980 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 0.6131 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 -0.6424 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -1.2543 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 1.3816 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 1.1071 3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 3.0584 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 3.3438 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1623 -0.9146 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -2.6214 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -2.0992 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 -1.4288 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.7500 1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.1049 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 -0.7158 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -2.4690 2.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -1.8208 2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -2.9762 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -3.0305 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -3.8341 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2407 1.1833 0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 2.1444 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 0.9423 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 1.1431 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -0.5310 -3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 -0.1704 -3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -1.1966 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 2.7603 -0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 3.2254 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 3.8081 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -2.2847 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4024 1.1944 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8546 -0.8874 -2.4042 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-04222009373D 50 52 0 1 0 0 0 0 0999 V2000 -4.4964 -1.8402 -2.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -0.9394 0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 -0.4852 -0.6116 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4185 -0.0751 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 1.0880 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 -0.7454 -1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4551 2.2691 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -1.2800 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 3.4349 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 -0.8539 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 -2.1863 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 4.6273 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 -1.3478 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 -2.6801 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -2.2609 1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 -0.0043 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 0.3035 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 0.8095 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 -0.2381 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 1.3505 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 1.6027 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1555 1.0389 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -1.0256 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0506 0.2356 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 -0.7978 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 -0.8215 -0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 0.2771 -1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6836 0.7429 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1942 1.4316 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -0.0348 -1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 1.9631 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9747 2.5987 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 3.1174 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 3.7427 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -0.1398 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 -2.5312 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6249 4.3628 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 5.4485 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 4.9896 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 -2.3264 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -3.3929 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9603 -2.6496 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -0.4227 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 0.9324 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 1.9607 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 2.4213 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 1.8453 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -1.8416 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1187 0.4158 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 -1.4295 -1.6511 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 $$$$ XEO00696 Iodoacetate -OEChem-04222009373D 8 7 0 0 0 0 0 0 0999 V2000 -2.2593 0.0257 -0.4740 I 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -1.1448 -0.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 1.1266 -0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -0.0659 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 0.0584 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 -1.0024 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 0.7436 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 -1.0486 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ XEO00697 Tetramethylpyrazine -OEChem-04222009453D 22 22 0 0 0 0 0 0 0999 V2000 -0.0001 1.4024 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4023 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 0.6888 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 0.6888 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 1.4661 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 -1.4662 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 1.4659 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 -1.4661 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 2.5427 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 1.2423 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 1.2432 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -1.2427 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -1.2430 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -2.5428 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 1.2429 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 2.5425 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 1.2422 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -2.5428 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -1.2426 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 -1.2430 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END $$$$ XEO00698 AM-2282 -OEChem-04222009493D 61 68 0 1 0 0 0 0 0999 V2000 1.0062 -1.8861 1.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -1.5858 -0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 2.5010 -0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 0.0691 0.5964 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -1.5419 0.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 -1.8286 -1.9654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 4.0928 -0.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -1.2137 1.1146 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7349 -2.1610 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0507 -2.5145 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7605 -2.7709 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6047 -3.3962 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3307 0.5719 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -0.1904 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 1.9766 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0915 0.5595 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.2164 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 -1.0045 2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -1.8040 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 2.3465 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0448 2.6868 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 1.9314 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 -0.5916 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 4.1195 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 1.3913 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 2.8214 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 3.6067 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -3.0445 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -0.6918 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -2.4902 -2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5278 -2.5558 -1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 2.6486 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 3.7487 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -3.0893 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0555 -1.9274 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -3.0065 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -3.1853 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 -3.5980 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -3.7882 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -4.2885 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 -0.2560 3.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -1.9330 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -0.7058 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -1.4391 -2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 4.7768 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 4.4609 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 0.5629 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 4.4820 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -3.9686 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 4.9164 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 0.1902 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 -1.8294 -3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -2.6637 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -3.4285 -3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6803 -3.4912 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 -2.1423 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -2.7380 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 2.7586 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 4.7215 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -4.0450 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1304 -1.9734 -0.1647 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 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 6 11 1 0 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 0 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 0 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 $$$$ XEO00699 BW-755C -OEChem-04222009493D 26 27 0 0 0 0 0 0 0999 V2000 4.3586 -0.0200 -0.0510 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 1.5014 -1.1075 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 1.4840 1.0668 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 0.1058 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -0.6573 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1731 -0.2049 -0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 1.5319 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4985 1.6074 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -0.4482 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 0.1486 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 0.3565 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -0.2088 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -1.8521 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -1.5958 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -2.4175 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 0.6691 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 2.0341 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 2.0088 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 2.1286 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 2.0689 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 1.4417 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -2.5265 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -2.0549 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -3.4974 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 0.4897 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 -1.1791 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END $$$$ XEO00700 Mevastatin -OEChem-04222009503D 62 64 0 1 0 0 0 0 0999 V2000 -2.2403 0.7906 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -0.2516 0.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 2.6904 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 2.5118 1.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.4088 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -1.3345 -0.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4547 -1.5092 0.5196 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1789 -2.7094 -1.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9424 -0.1744 1.1334 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8948 -0.5473 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 -2.2908 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -0.3864 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -0.3141 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -3.5481 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 -0.9733 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -3.3356 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -2.0334 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 0.4884 -0.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0533 -3.5306 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 0.7568 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 1.4207 -0.8031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7062 1.9940 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9326 0.5467 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 -0.0367 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 2.5907 -0.4453 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9174 3.4849 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 3.3800 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 2.7294 -2.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -0.7546 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -2.1240 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -2.5275 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 0.2269 1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 0.4364 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 -1.0545 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 -1.0886 2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 0.5213 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -1.2651 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 0.2145 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -4.3615 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0988 -1.3965 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8426 -0.1808 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 -3.9723 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 -2.6010 -0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 1.4338 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 -3.7141 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -4.5082 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -3.0429 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -0.1822 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 1.4025 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 1.5994 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 1.1290 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4754 -0.3028 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 1.7697 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 2.5547 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 3.9061 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 4.3285 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 2.7489 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 3.7593 -0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 4.2369 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 2.4281 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 3.3714 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 1.8363 -2.7033 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 18 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 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 0 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 0 0 0 0 8 14 1 0 0 0 0 8 19 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 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 13 18 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 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 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 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 $$$$ XEO00701 Beta-carboline -OEChem-04222009503D 21 23 0 0 0 0 0 0 0999 V2000 0.0175 -1.6273 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -0.2049 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 0.4801 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 0.4908 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -0.8549 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 1.4862 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -1.2359 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 1.5029 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -1.1835 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 1.1206 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -0.2209 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 1.0843 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.6379 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 2.5369 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 -2.2807 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 2.5554 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 -2.2063 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 1.8932 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -0.4838 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 1.8149 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO00702 Baicalin -OEChem-04222009503D 50 53 0 1 0 0 0 0 0999 V2000 2.9290 -0.0447 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 -0.8147 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 1.5517 1.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 0.9337 3.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 2.4364 -1.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 1.4181 -3.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.6209 -2.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 0.3571 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -3.3725 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -4.0953 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -3.3537 -1.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8459 1.5618 1.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9936 0.5007 1.7259 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9579 1.2905 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6776 0.2719 0.9822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5864 1.0127 -1.0736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7101 0.4899 -2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 -1.1762 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -0.2432 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -2.4652 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -0.6023 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 -1.8902 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -2.8274 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.2422 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.0313 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 -1.1744 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 1.1337 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 0.8553 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 2.4603 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9602 1.8966 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1661 3.5016 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 3.2196 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 2.5654 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5493 -0.4413 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 0.4534 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 1.1771 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 1.8975 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 1.8099 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 0.9875 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 3.1863 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 0.7576 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.0929 -4.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 -1.4229 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -2.9438 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -4.2245 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 -0.1602 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1851 2.7088 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0194 1.6778 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 4.5319 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 4.0305 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 14 1 0 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 0 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-04222009513D 37 39 0 0 0 0 0 0 0999 V2000 2.4536 -3.1427 0.0134 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.2580 2.4182 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 0.4807 -1.1904 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 -0.9130 0.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 4.1296 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 -4.4317 -0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -2.4618 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -2.1040 -0.7941 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 1.4156 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 2.4251 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 1.9562 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9745 3.7344 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 3.3722 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 0.0690 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -0.7127 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 1.2103 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -0.1455 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -0.5602 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 -3.3559 1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -0.2368 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 -0.5414 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 0.1169 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 -0.1878 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 0.1415 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 2.1506 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 2.5239 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 4.4921 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6604 4.1172 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -0.3577 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 1.6676 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -2.4886 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6131 -3.7538 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -4.0682 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -2.3978 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -0.8056 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 0.3733 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -0.1708 -2.7104 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-04222009533D 47 48 0 1 0 0 0 0 0999 V2000 -0.2133 1.4712 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 2.4889 1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -0.5113 -0.9493 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.0302 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -0.7321 1.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.4300 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -1.3548 2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -1.5430 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 0.2894 0.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9863 1.0314 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 1.7575 0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4705 0.1018 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 1.9571 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -1.9069 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 1.5824 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 1.1211 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 0.1869 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -0.3915 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -2.4439 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 -2.7043 -1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -0.0865 2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -1.5058 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -2.2898 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1378 -0.6562 2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -2.5092 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 -1.4524 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -0.0628 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 2.2019 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 1.4478 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9575 3.0295 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 -0.1470 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 -2.0482 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 2.3919 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 1.5723 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 0.9190 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1504 0.3822 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -0.7848 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -1.4739 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 0.0728 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 -0.1611 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -2.1916 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 -3.5384 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -2.0987 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 -3.7585 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8981 -2.3236 -2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 -2.6598 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 2.1349 1.8647 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 47 1 0 0 0 0 3 9 1 0 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-04222009533D 68 69 0 1 0 0 0 0 0999 V2000 4.3744 2.9265 1.6237 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 3.5907 -0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 2.1640 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7907 -0.0414 0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -0.7617 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9644 -3.4110 -1.8027 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -1.7687 0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6439 -2.3190 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -1.8035 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -1.2737 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -0.3127 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 -2.3524 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -3.7166 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -1.2490 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8624 -2.6847 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 0.6665 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 0.0206 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 1.9791 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 1.3332 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 -0.7380 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 2.3125 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -0.2188 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -0.1681 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 0.9851 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7402 -1.2748 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 2.5033 2.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 3.8477 -2.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 1.0320 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 -1.2281 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5138 -0.0747 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2031 3.2500 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5809 -1.2144 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 -1.6575 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 -2.8352 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 -1.2413 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 -1.8967 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -0.2564 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5206 -1.3628 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 -3.0437 0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 -2.6807 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -4.4592 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2283 -3.7043 2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -4.0684 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -0.6047 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 -2.2621 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 0.3656 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -0.7017 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -1.3556 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 1.5199 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -0.0925 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -1.7455 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1917 0.7821 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 -0.8559 -2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 1.8122 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -2.1791 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 3.3834 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 1.7685 3.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 2.1503 2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 3.6704 -2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6074 3.2924 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 4.9119 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6387 -2.1247 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7243 4.0651 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 3.6294 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 2.9892 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5649 -1.0115 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1643 -2.0706 0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7419 -1.4304 -0.6464 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-04222009543D 71 75 0 1 0 0 0 0 0999 V2000 3.2840 -3.2831 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -2.2220 2.1721 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 -1.1361 0.8268 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 -2.8217 -0.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.1935 -0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9052 0.4578 -0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5909 1.5676 -0.3364 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6402 1.5057 0.1096 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2638 2.3260 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 2.6583 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -0.5763 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -0.8095 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9338 1.2951 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 0.8422 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 0.3366 -1.0897 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6501 -1.3673 0.1018 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7849 -0.8742 -1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -0.6943 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.2818 0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 2.5066 -1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 2.1878 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0321 -0.1831 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 1.8479 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 1.0914 -2.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -2.2456 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 -2.3111 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 0.6113 0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 1.5921 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -1.3108 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.3294 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9550 -1.7396 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6946 -0.7992 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 1.3066 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 0.9248 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 1.7621 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 3.2839 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 3.5080 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 3.0693 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 -1.5448 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8378 -0.0375 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -1.6037 -1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 -0.5174 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 0.4792 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8875 1.5982 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -1.3469 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.6485 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -1.7422 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -0.3861 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -0.6761 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1504 0.1489 0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 -0.7065 1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 2.8517 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 2.0392 -2.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 3.4035 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4683 1.4709 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 2.7487 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 2.8957 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 2.5214 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 2.1072 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 1.1594 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 0.5785 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -3.0187 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 -1.6418 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 -2.7535 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 2.2109 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 -1.9451 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -3.9101 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9377 1.2018 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 2.3367 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5284 1.2081 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2648 -0.6533 1.6201 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 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 21 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 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 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 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-04222009553D 42 44 0 0 0 0 0 0 0999 V2000 4.7749 0.4610 0.0617 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 1.9708 -1.0335 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 -2.6555 -0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -0.7234 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 1.4407 -0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -1.6313 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 1.2616 1.5699 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 0.7713 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.1053 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 1.2742 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 2.5979 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 2.7660 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 3.0953 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -0.7084 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -1.3125 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -0.8865 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.7656 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 0.3595 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -1.7120 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0357 -4.1326 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -0.0536 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 0.7745 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -1.2969 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5488 1.3408 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 0.8008 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 0.5364 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 0.7155 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 1.0896 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 3.1606 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 2.7924 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1526 3.0783 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 3.3379 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3014 2.6361 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 4.1784 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 1.0104 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 -2.6826 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 -4.7331 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 -4.1215 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 -4.6175 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -1.9546 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 0.8076 2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9176 2.2856 1.5633 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-04222009553D 43 45 0 0 0 0 0 0 0999 V2000 0.6762 -2.5902 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -2.1731 -0.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 0.5730 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 -0.8618 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 0.6711 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -1.9022 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -0.4759 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -1.8614 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 1.0084 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 1.4935 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -0.3044 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 1.9429 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6275 0.9767 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 2.0943 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -1.4464 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 1.1851 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 0.1866 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -1.2046 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 0.3971 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 1.1873 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 1.1041 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -0.9621 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -1.0728 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -1.7318 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -2.9014 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -2.4844 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -2.3109 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 0.4273 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 0.8872 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 2.0630 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 1.2894 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 2.5558 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 1.3426 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 2.8450 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 3.1003 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 2.2165 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 -0.5647 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 2.2077 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 0.6924 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 1.2650 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 0.5483 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 2.1213 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 1.1801 1.2220 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-04222009553D 62 64 0 0 0 0 0 0 0999 V2000 1.3846 0.5668 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 0.6566 0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -1.4926 0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 -1.3386 0.9375 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 0.5715 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -0.2068 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 1.8553 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 1.8233 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 -0.0427 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 0.1371 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0509 0.6853 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 1.3900 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 -0.5089 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 0.2782 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -0.4260 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 3.0219 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 2.8937 -0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8242 -1.9735 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8467 -0.5468 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -0.1501 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -0.8544 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -0.7164 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.4390 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.8819 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3551 -0.5895 -2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -3.3986 1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7339 -1.7815 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 -1.1744 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 1.6161 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 0.6751 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8691 1.8953 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 2.1733 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -0.4835 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.4409 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 2.8242 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 3.2582 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 3.9247 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 2.5096 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 3.5997 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 3.4543 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 -0.5463 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4710 0.3522 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -0.0430 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -1.2949 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 -0.0483 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.3429 2.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 0.9890 3.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 1.9168 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 0.9020 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 0.3001 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -1.0532 -3.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 -1.2364 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 0.3811 -2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 -3.9375 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 -3.9050 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0538 -3.4464 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4203 -1.7997 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 -1.7884 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1340 -2.6969 -2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 -2.0221 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4190 -0.3585 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1211 -1.5084 0.6509 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-04222009593D 31 32 0 0 0 0 0 0 0999 V2000 -2.3962 -1.0144 2.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 1.6632 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -2.3316 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 1.3724 0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 -0.4080 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 -0.3988 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 -0.3794 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.1432 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8992 0.2382 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 -1.0203 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -0.3949 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 0.3215 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 0.9389 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 0.9807 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 0.9890 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 -1.1917 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 1.5841 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 -0.5967 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.7913 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 0.2102 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4109 -2.0758 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 0.6468 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 0.3505 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 1.4503 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 1.6446 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 -2.2751 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 2.6662 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9235 -1.2194 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 -1.4866 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 1.5862 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 2.3375 0.3067 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-04222010033D 66 69 0 0 0 0 0 0 0999 V2000 -2.2624 -2.8206 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 -2.8460 -0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 0.2167 2.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8944 -1.6040 0.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.8718 1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 -1.2669 2.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 2.5668 -1.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 4.5572 0.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 -3.8938 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.3673 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 -2.8875 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -1.3163 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 -0.7531 1.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3338 -2.3571 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -4.4385 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1508 -1.3253 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 -0.8008 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -3.9711 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -5.0204 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 -3.3469 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 0.1372 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 -0.3429 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 1.4159 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 -0.7777 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1736 0.4774 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 2.2361 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 1.7669 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4333 -0.0260 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 0.3693 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 3.5851 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 0.8853 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 3.8275 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8422 1.9990 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 2.8417 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2115 2.1821 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6651 3.8961 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8154 3.2365 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 4.0934 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.5580 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -0.1668 2.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 -5.2493 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -4.3885 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -5.3975 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -4.6556 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 -5.8611 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 -4.1130 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 -2.9536 -2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -2.5089 -3.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -2.7788 0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 0.4450 2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5987 0.4013 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2937 0.2069 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 -1.1063 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 0.7184 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -1.6459 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 2.7866 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 0.4733 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 4.5067 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 4.2581 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 2.8868 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 2.3276 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 2.7396 -0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8276 1.5222 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 4.5668 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8879 3.3904 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5125 4.9151 -1.6752 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-04222010043D 63 63 0 1 0 0 0 0 0999 V2000 -2.2390 1.4424 2.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4557 -0.5304 -0.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 3.3071 -1.4915 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -4.6610 1.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -2.3939 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 0.7727 0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2832 0.3988 -0.7231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9901 1.4612 1.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2589 0.6246 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.5702 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 0.0833 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8957 -0.7763 -1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 1.6419 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 2.1467 -0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0998 1.3512 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 1.3147 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 3.4625 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7025 3.4143 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 0.4369 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -0.5901 -2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.6896 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -1.2713 -2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -1.5810 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -2.3658 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -2.4902 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -3.6188 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -3.4600 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -0.1411 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 1.2675 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 2.5006 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -0.2031 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 1.2427 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 -0.9986 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8019 -1.6788 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 2.5902 -0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 1.5605 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 1.7235 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 0.7483 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 0.3612 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 2.9972 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 4.4289 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 3.6702 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 2.8259 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 3.7854 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 4.2856 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 1.0121 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 0.0073 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8023 1.8145 3.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 0.1750 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 -0.2674 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 -1.2978 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 3.0087 -2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 -1.0415 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6984 -2.0420 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8547 -2.3818 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1261 -1.0091 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -3.3154 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 -2.2199 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 -1.5436 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 -2.6554 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -4.5705 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6092 -3.6700 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -4.5600 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 48 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 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 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 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-04222010063D 78 80 0 1 0 0 0 0 0999 V2000 -1.4055 -5.3089 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -4.1360 -2.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -3.1988 2.7863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4766 0.2100 -0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4540 3.1208 -1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5121 0.5678 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 1.0257 -1.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -1.4151 0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9753 0.9082 0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -4.4818 -0.0584 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8894 -4.3544 1.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6606 -3.4505 -1.1008 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8552 -3.2883 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -2.4533 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 -2.3600 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -2.7003 -1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -2.3525 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -0.1745 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -1.6076 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 0.6984 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2524 3.1487 1.0396 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7519 -1.2614 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 1.5659 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 2.5326 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 0.5117 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9661 2.5053 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5050 2.2360 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0799 2.2285 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 3.3779 2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7741 1.5586 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.4873 -0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 3.8667 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6898 1.2917 -3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 -0.1447 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7471 3.1702 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4437 2.3566 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1209 1.6213 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3632 2.6099 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3706 1.4076 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0443 0.6550 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -4.9953 -0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 -4.7350 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 -1.8269 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 -2.4024 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -4.7590 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -1.5884 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 -2.6210 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 -1.3083 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1151 4.1241 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -1.5541 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7681 1.6007 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3759 3.2120 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.6199 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 1.4259 2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 0.2502 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6388 -0.2888 2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6540 1.5863 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3442 3.1757 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 1.2210 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1951 4.0490 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4457 3.8355 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 2.4389 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6433 2.1939 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9313 0.6112 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9086 -0.1882 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2047 3.9347 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 4.6722 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 4.0726 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8480 0.6323 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6072 0.8088 -3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5619 2.2245 -3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -0.4356 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7354 4.2352 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2562 3.0503 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7650 2.9930 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2930 1.7958 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 0.3816 1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8984 3.8279 -1.9055 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 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 0 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 $$$$ XEO00714 LS-131849 -OEChem-04222010083D 22 23 0 0 0 0 0 0 0999 V2000 4.3626 -1.0602 -0.4812 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 0.7585 0.3457 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 1.1502 -0.6208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 0.4673 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 -0.2987 -0.1298 C 2 0 0 0 0 0 0 0 0 0 0 0 2.6820 -1.3735 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.3590 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -0.0339 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.9831 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 1.0042 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -0.8670 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -0.2049 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6517 -0.1262 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7919 0.2084 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -2.3001 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 1.6186 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 2.2913 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 0.8861 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -1.8183 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 1.7775 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -1.5952 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 0.3443 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 13 3 0 0 0 0 14 22 1 0 0 0 0 M ISO 1 5 14 M END $$$$ XEO00715 L-745337 -OEChem-04222010073D 37 39 0 0 0 0 0 0 0999 V2000 1.3029 -3.4942 -0.0799 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 -0.5195 1.8845 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -1.8733 -0.3505 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 1.7421 -1.4290 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 3.7923 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -4.6579 -0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -3.2494 -0.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 -2.1063 -0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 0.8536 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 1.4989 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 1.6465 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 2.8572 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 2.8855 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 -0.3915 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -0.8161 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 1.2553 1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 0.0020 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2068 0.1514 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -3.5717 1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 -0.6152 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 1.4631 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 -0.0793 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 1.9988 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 1.2277 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 0.8992 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 1.6376 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 3.6830 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 2.9419 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -1.0089 -1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 1.9060 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -2.1811 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 -3.6444 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -4.4700 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -2.6932 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 2.0820 1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.6796 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0137 3.0162 0.4930 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-04222010073D 58 61 0 1 0 0 0 0 0999 V2000 7.0138 0.5289 -0.2267 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6338 -0.3786 -0.4218 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 0.7662 0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 -0.7571 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 0.8121 -1.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 2.3292 -0.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 -0.0228 0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 -1.7627 -0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6573 0.6859 -1.4086 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8442 1.7553 0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0941 -0.2803 0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 0.2377 0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3154 -1.0668 -0.2563 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8568 -1.0900 0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1003 0.0872 -0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4432 -0.0792 -0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3267 1.4052 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2671 -2.1582 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 1.4400 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -1.5522 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -2.4033 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 0.5094 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 0.0693 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -2.4165 0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -1.1302 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1832 1.2169 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -1.1391 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 1.1919 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1538 0.0154 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 3.1864 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -1.1361 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -0.9704 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -0.0839 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 0.0112 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 1.3153 -1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 2.3606 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -3.0862 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -2.3939 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 1.7560 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 2.2247 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -1.6608 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -2.0855 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -3.2661 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -2.5196 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 1.4478 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 0.6025 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -0.2799 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -2.6011 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -3.2518 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 2.1506 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 -2.0593 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 2.7233 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 1.6666 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 3.5472 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 2.6644 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 4.0459 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3730 0.6551 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2433 -1.0026 1.1902 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 3 16 1 0 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 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 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-04222010073D 67 69 0 1 0 0 0 0 0999 V2000 6.3758 0.3352 2.9486 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 1.9394 1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 1.1070 -2.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 3.5418 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 1.3893 -0.2684 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 0.9620 -0.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 0.6404 -1.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8643 0.1264 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4012 0.1594 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 1.4788 -0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0309 -1.2199 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8004 0.7140 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 -0.1132 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 1.1093 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 1.2081 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 -1.3500 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.4516 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 1.0116 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.1630 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 -1.8604 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 2.2857 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3325 -0.2578 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8151 0.0032 0.1824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6250 2.2360 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -3.0740 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 -2.0330 -2.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 -1.1899 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -3.7446 -0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0507 0.9477 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -3.2263 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 -3.5812 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 -1.7084 2.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 -2.9019 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 2.7767 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 -0.2963 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 -0.5828 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8101 0.8216 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 1.9072 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3093 1.4397 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 -1.1645 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6843 -1.9279 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7673 -1.6238 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3044 0.1721 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8822 0.6246 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 1.7772 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -1.1301 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 3.2430 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 -0.7907 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 -0.9248 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3254 -0.9512 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 3.1586 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 1.8434 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -1.6473 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 -0.2558 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -4.6786 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 1.9412 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 1.0900 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -3.7546 -3.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -4.5120 1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 -1.1797 3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 0.0636 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9646 1.5377 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -3.3046 3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 3.7181 2.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 2.2540 3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 2.9629 3.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0851 -0.8023 2.9875 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 5 10 1 0 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 7 23 1 0 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-04222010083D 37 39 0 0 0 0 0 0 0999 V2000 1.2220 5.8181 -0.1002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -1.6733 -0.0538 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4992 -1.1011 0.0588 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 -2.6860 -1.0199 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4251 -2.6469 1.1595 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 -2.5625 -1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 -0.4041 0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -0.6060 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 -1.6375 0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 -2.5409 1.4065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 0.6191 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 -0.8578 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 1.8787 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 0.3677 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -1.0365 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 0.0547 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -2.0169 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 -1.3582 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.1967 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -2.2683 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 2.5019 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 2.4737 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 -1.8488 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0582 3.7202 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 3.6920 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 4.3153 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 1.0962 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 0.8664 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -2.7397 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 0.5015 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -3.1810 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 2.0629 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 2.0003 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 4.1963 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 4.1438 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1344 -3.5462 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4129 -2.0701 2.1832 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-04222010083D 66 69 0 1 0 0 0 0 0999 V2000 5.7081 3.8788 -1.8877 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 -4.5690 -0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 3.8105 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 3.2142 0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 0.8367 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -2.8745 0.9569 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0917 -2.2705 -0.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8023 -0.2829 1.9289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -3.2151 -0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9075 -4.4062 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 -3.0215 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -4.2818 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7044 -4.0542 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -3.4227 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -2.6394 2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -2.3950 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -0.9072 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 -1.5469 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 0.1727 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 -0.1233 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -1.1937 2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 1.5037 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 0.9076 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9424 2.5248 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 2.2264 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.6722 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 1.5200 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 4.0307 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1689 3.5247 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 2.0784 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 1.7585 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 2.8751 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 2.5553 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 3.1136 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 -2.3400 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -5.3503 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -4.4725 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -3.8785 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -2.1488 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -3.4469 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9154 -5.1887 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -3.9111 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 -4.9507 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -2.8116 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -3.3273 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 -3.4394 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -2.0654 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -0.7274 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -0.8292 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3906 -1.5832 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -1.9533 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 -1.0273 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.9538 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0397 1.6766 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7359 0.6802 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 -0.3857 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 3.5376 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 3.7542 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 5.1069 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 2.6543 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 3.8596 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8895 4.3345 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 1.9009 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 1.3712 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 3.3094 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3055 2.7475 0.3937 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 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 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-04222010093D 43 45 0 0 0 0 0 0 0999 V2000 5.3006 -1.4171 0.0498 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 0.0465 -1.3337 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 0.4559 0.8020 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 0.4040 2.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0155 -0.2883 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 0.8801 -0.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 1.1911 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -0.4405 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -1.0347 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 0.0237 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -1.1491 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -0.0535 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -2.4108 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 1.9309 -0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -2.5183 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -3.1401 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.5305 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 0.1382 1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 -0.3238 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 0.0594 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 3.2489 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 -0.4027 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6566 -0.2112 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 4.3349 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 1.7749 2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 -0.5680 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -2.9079 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 1.9946 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.6746 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -3.1274 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -4.2057 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0217 -0.4757 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 0.2076 1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 3.3431 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 -0.6160 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 5.2703 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 4.3125 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 2.2387 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 2.3296 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 1.8210 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 0.2276 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7315 -0.5931 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3722 -1.5549 -1.7821 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-04222010093D 68 72 0 1 0 0 0 0 0999 V2000 -5.2860 2.1112 -0.4499 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6826 -0.2248 -1.2196 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.3850 -1.1294 0.2805 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1482 0.8983 0.5709 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5065 2.6678 0.5315 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7701 0.7727 1.5828 F 0 0 0 0 0 0 0 0 0 0 0 0 10.8357 1.1415 -0.2866 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 2.0199 -1.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 3.3608 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 1.4205 0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4003 0.8554 -0.1102 N 0 0 2 0 0 0 0 0 0 0 0 0 6.2692 -1.1226 -0.5699 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1836 -0.0738 0.4927 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4591 -0.6806 -0.7186 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5031 -0.7937 1.6624 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3341 -2.1742 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -2.2480 1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7222 -0.3564 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0975 -0.0421 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 -0.2204 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -0.3619 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -0.4473 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4802 0.5830 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -0.5348 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 -0.7038 1.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6803 0.0277 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 -0.8026 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 -0.8880 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -0.9807 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 -1.5932 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 0.7506 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 -1.7675 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7147 -0.7531 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1884 0.9996 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5029 -1.3760 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0270 0.3184 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6851 1.3473 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.5793 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 -0.7490 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -2.6350 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1732 -2.7373 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 -2.7851 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -2.8039 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 -1.2539 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1157 -0.4915 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 1.7586 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.3708 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 1.0488 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9328 -0.6696 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 0.8560 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1346 -0.1141 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7721 1.5143 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -0.4559 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -0.7549 2.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -1.0666 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 -0.5876 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4811 1.2432 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -2.0287 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8783 -1.2574 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6106 -0.9295 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9934 2.0769 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2402 0.6251 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 -1.3922 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -2.8462 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6746 -2.4564 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -0.9828 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 0.7959 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 0.5146 0.1834 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 10 13 1 0 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 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 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-04222010113D 46 48 0 0 0 0 0 0 0999 V2000 0.3589 2.3228 -1.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 0.0508 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -2.0758 -0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -0.8305 0.7531 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -1.9593 -0.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -3.8543 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 1.3745 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 2.4464 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 -0.4120 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -0.9789 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -1.7398 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 0.1800 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 3.8424 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 2.3304 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -0.8299 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -0.6699 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -2.5067 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 1.5248 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 -0.1188 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -0.6715 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 2.0369 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 1.2161 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 -0.6777 1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 1.6428 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 1.3372 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 3.9899 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 4.6231 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 4.0083 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 1.3856 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 2.4037 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 3.1220 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 0.0704 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -1.6728 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 3.0227 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 2.1971 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4945 -1.7089 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 -0.7327 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5021 -1.4803 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3157 0.2772 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 3.0666 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 1.6112 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -4.3963 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -4.2746 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 -1.6239 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5059 0.1363 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 -0.5475 1.7160 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-04222010113D 56 59 0 1 0 0 0 0 0999 V2000 -0.1192 6.3167 1.4705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -1.3800 -0.8085 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -1.2481 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.7156 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -2.2692 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.2285 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -3.5298 1.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -4.0947 1.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.6359 -0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4427 -2.4608 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 0.0226 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -1.2088 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -2.1087 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 0.5053 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 0.7958 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -3.3557 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 0.1535 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.4903 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 1.9464 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -1.2741 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 2.1519 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -3.6374 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 0.6220 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -1.0987 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -0.5772 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 0.9586 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.4924 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 2.7518 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 3.8439 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 4.1033 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 4.6493 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -1.7354 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -3.1525 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.0413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 2.9283 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 2.3763 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.2314 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 -3.9669 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -4.4652 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -2.7898 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 1.6246 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -0.0297 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.6657 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -0.1848 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -1.6203 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 1.1337 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 1.3060 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 1.6168 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 -0.0186 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -2.1908 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -0.8699 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -0.7221 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.8761 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.3386 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 4.2554 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 4.7190 -0.3986 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 0 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 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 49 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 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 $$$$ XEO00724 Trimidox -OEChem-04222010133D 21 21 0 0 0 0 0 0 0999 V2000 1.8986 2.4729 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -2.2878 -0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 0.1996 -0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 0.5282 -0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.3770 0.6287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 0.7698 -0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6751 -0.1199 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -1.2668 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 1.1346 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 1.2419 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -1.1596 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 0.0948 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 -0.2307 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -2.2505 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 2.0353 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -2.1237 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 -1.4657 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 3.1475 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 -3.0617 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 1.1410 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 1.3386 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END $$$$ XEO00725 PF-915275 -OEChem-04222010113D 39 41 0 0 0 0 0 0 0999 V2000 3.0425 2.0900 -0.2636 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 3.4523 0.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 1.8159 -1.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 1.0470 0.8841 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -0.9550 -0.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4942 -2.9521 -1.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8256 -1.2073 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 1.5821 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 0.7723 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 0.5747 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 2.1847 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 0.3534 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 0.1699 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 1.7797 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -0.3693 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 -0.1300 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 0.4325 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -0.5345 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 0.0280 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -1.0486 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3488 -0.4556 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -2.4174 1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 -2.2867 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -3.0558 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7155 -0.8704 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 0.0868 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 2.9704 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -0.6392 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 2.2976 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7741 1.3847 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -0.1810 -2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 0.7728 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 -0.9031 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2794 0.0890 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.5398 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.9851 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 -4.1236 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -3.9312 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 -2.3873 -2.2368 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-04222010073D 51 54 0 0 0 0 0 0 0999 V2000 0.2219 2.6889 -1.5804 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5070 -1.2570 -0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 -2.2465 -1.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 -1.9781 0.9136 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -0.9052 0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 -1.5802 0.7414 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -0.3887 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 -0.0841 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 -0.7147 1.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 0.7702 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -1.1151 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7429 -1.7231 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -1.6242 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 1.1482 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 1.4360 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 2.1995 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8947 2.4874 1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9793 2.8691 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5581 1.6111 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 -0.0710 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.3314 -1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 2.0528 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 -0.5107 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 1.2108 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 -0.5397 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6311 -2.2759 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3698 0.8744 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 -2.6657 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -0.0098 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 0.8966 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 0.2019 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -1.0739 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3689 -0.7717 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -2.0964 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 -2.7113 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4278 -1.8449 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 0.6256 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 1.1761 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -2.7941 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -1.4485 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 3.0076 2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 3.6914 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 -0.0268 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 3.0394 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 -1.4950 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 1.5789 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 -2.8529 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4663 0.9036 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 1.4837 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1160 1.3294 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 -3.6725 0.6964 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 $$$$ XEO00727 Vanillin -OEChem-04222009313D 19 19 0 0 0 0 0 0 0999 V2000 2.2627 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 1.7917 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 -0.3030 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 -0.2634 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3066 -0.1985 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -0.9281 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 1.1309 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.1959 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 1.8606 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.8912 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 -2.4077 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1826 1.7848 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 2.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.9940 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 -2.7702 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.7701 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -2.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 2.7496 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00728 AM-580 -OEChem-04222009313D 51 53 0 0 0 0 0 0 0999 V2000 -0.8421 -1.6401 -0.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8105 1.0410 0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7974 -1.1368 -0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 0.4849 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 -1.6216 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 1.3469 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.0835 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 0.2978 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 -0.5551 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 0.8202 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -2.0795 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 -2.8603 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0029 2.6042 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 1.7249 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 -0.9467 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 1.7294 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 -0.0259 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 1.3132 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -0.4689 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 0.3367 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 -0.8847 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 1.4171 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 -1.0299 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 1.2719 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 0.0482 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1777 -0.1031 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 -1.0442 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 -1.7718 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7194 0.2482 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9029 0.5994 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 -2.5742 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 -2.7943 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 -1.2383 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -3.5636 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 -3.4161 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -2.5730 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0479 2.9058 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 3.4666 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 2.4174 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4359 2.0437 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 0.8874 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 2.5520 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -1.9920 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 2.7854 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 2.0673 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.4018 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -1.7640 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 2.3743 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3630 -1.9911 -0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7381 2.1371 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7847 0.9283 0.5311 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 $$$$ XEO00729 Anethole trithione -OEChem-04222009323D 22 23 0 0 0 0 0 0 0999 V2000 2.0349 1.8282 -0.3562 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 1.1759 -0.3336 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -1.6699 0.1304 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -0.1629 0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 0.1578 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.2703 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 0.3187 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -0.1108 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 -0.0576 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 0.2109 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -0.2184 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.7848 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -0.5187 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 -0.4388 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 0.5278 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -0.2394 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 0.3370 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 -0.4285 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8228 -1.7875 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6568 -1.4144 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 0.3702 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9945 -0.4886 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO00730 Ferulic acid -OEChem-04222009583D 24 24 0 0 0 0 0 0 0999 V2000 -2.5939 1.6627 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 -0.6823 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 1.4715 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 -0.7869 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -0.6897 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 0.5008 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.4940 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.8663 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -0.6759 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -1.8595 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -0.6971 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 0.3919 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 2.4872 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 0.2496 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.4256 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.7982 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -2.7831 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -1.6750 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 1.3900 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 2.8147 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 1.9520 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 3.3694 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -1.5819 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 1.4326 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO00731 JHW-015 M END $$$$ XEO00732 Harmine -OEChem-04222010023D 28 30 0 0 0 0 0 0 0999 V2000 -4.3272 0.1149 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 1.3213 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -0.0073 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 -0.8053 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -0.7768 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5546 0.5626 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 0.5181 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 0.9453 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 -1.8383 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0634 0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -1.7618 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.1789 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -1.5097 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -1.3073 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 2.3663 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6854 1.4949 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 2.3317 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -2.8810 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 1.9141 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 -2.8211 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -2.3080 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 -2.0155 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 2.4366 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 2.8818 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 2.8810 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 2.0000 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7794 1.5443 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 2.0007 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO00733 Okanin -OEChem-04222010023D 33 34 0 0 0 0 0 0 0999 V2000 2.5992 0.1779 2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 1.3360 1.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 1.1019 -1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -2.4273 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1926 -1.0855 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2635 1.6914 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -0.6311 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 0.0611 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 -0.2925 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -1.2642 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -0.7580 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 0.6484 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -0.9835 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 0.5328 -0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -0.4499 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -0.1704 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -1.0238 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 1.1013 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -0.3611 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0797 1.0327 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 1.7639 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 -1.3046 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -2.0139 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 0.5607 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -0.2642 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 -2.1113 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 1.7123 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 2.8503 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -0.3074 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 1.3113 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 1.5468 -0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 -0.4664 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 2.6492 -0.3184 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-04222010043D 69 70 0 1 0 0 0 0 0999 V2000 2.2161 1.7462 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -4.7402 -0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -4.6998 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 2.2519 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0353 2.6390 -1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 2.5135 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 3.9248 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 2.4756 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 4.0175 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 1.4818 0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4475 2.4852 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 0.0734 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 3.0404 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -2.9651 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0049 -2.9224 0.3531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9150 -4.3936 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9846 -0.9819 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -1.9202 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -5.2691 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -1.8833 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -4.3391 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 2.9906 -3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -1.6595 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.5880 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -0.3402 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 0.7567 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 1.0465 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 2.0774 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 3.1817 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 3.9877 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 4.7043 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 1.9956 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 2.0899 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 4.4448 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 4.5247 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 1.5641 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 3.0952 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 1.4823 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -0.0758 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -0.1021 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 4.0814 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 2.4793 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -2.8347 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -2.7849 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -4.5040 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -0.9657 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 1.1008 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.9317 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -5.5859 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -6.1415 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -0.9287 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -2.1882 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 3.3960 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 3.5810 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 1.9612 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -1.3492 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -2.5847 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 -0.8989 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.3470 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -5.6739 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 -1.2680 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 -0.0466 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 1.6786 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 0.4572 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 0.1222 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 1.4139 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9589 4.1782 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 2.8433 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2750 3.2276 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 47 1 0 0 0 0 2 16 1 0 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 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 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-04222010083D 58 61 0 0 0 0 0 0 0999 V2000 5.3664 -1.4601 -2.8803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4018 -1.5594 2.5159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 0.3130 2.9468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 1.6150 0.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 0.7413 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8293 -1.6092 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9476 -2.6017 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3810 0.2287 0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 3.4179 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 1.9759 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 0.8553 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1382 -0.1983 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 0.7902 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 4.1241 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 4.1714 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -1.6134 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -2.2746 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -2.3187 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.5895 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 -3.6411 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -3.6852 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 0.5330 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 0.4918 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -4.3464 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 0.2798 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 0.3778 1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 0.3367 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 0.1161 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8539 0.9619 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 1.1275 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 -0.2267 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5699 1.9989 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8367 -0.3827 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9377 1.8430 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5712 0.6523 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4979 -1.6238 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 3.5576 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4822 1.6684 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -0.1133 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 3.6456 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 5.1779 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 4.0744 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 4.1235 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 5.2249 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 3.7273 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -4.1726 -2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -4.2507 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 0.6103 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 0.5362 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -5.4103 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 0.2629 -1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 -0.9242 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0431 2.1525 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -1.0371 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 2.9319 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5093 2.6489 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6377 0.5737 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2658 -2.4502 0.0875 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-04222010083D 50 53 0 0 0 0 0 0 0999 V2000 -2.6400 0.8827 -2.5791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 4.6643 -0.4086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -0.3834 0.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 -2.8613 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 0.3341 0.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 0.2173 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3498 -2.0059 0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -0.9288 0.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -0.6400 -1.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7023 -0.3574 -0.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -1.3039 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1561 -0.0074 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 0.9569 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 -1.6646 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0342 1.1270 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 0.9741 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -0.7008 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -2.2729 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 -2.8900 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 1.6061 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 1.7416 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 -1.6869 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3839 0.0970 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5186 -4.0335 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 2.6998 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 2.8354 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7343 3.3145 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 0.7433 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 0.6318 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1317 -0.1150 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2783 -0.7257 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5470 -0.2484 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 1.4181 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.5597 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 2.0192 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 0.5508 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -1.1620 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -3.3296 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 -3.5924 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 -0.2620 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 1.3826 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1420 -1.3253 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 -4.2089 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2837 -4.9442 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5959 -3.8569 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 3.0755 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 3.3044 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 1.3318 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1888 1.1311 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -1.3227 -2.0146 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-04222010093D 70 74 0 1 0 0 0 0 0999 V2000 -8.8794 -2.3569 -2.3713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 2.7387 1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 1.2046 0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -2.1748 -1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -2.6762 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 1.9537 1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7646 2.2446 0.9439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 -0.5189 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 1.7610 -0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 1.3370 1.6512 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2830 2.4571 2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 0.9942 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 3.1336 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 1.6387 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 0.8469 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1518 2.3403 2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 2.1288 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 -1.0018 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 -1.4866 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 1.1874 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 1.3712 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 0.0311 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -2.5393 1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 2.3558 -2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -1.3653 2.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -0.3275 -3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 2.0042 -3.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 0.6630 -4.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 -3.4706 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -2.2966 3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -3.3492 3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0738 0.3716 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -3.2850 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 -0.4447 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4296 0.3445 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -2.7120 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 -1.2882 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2975 -0.4990 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 -1.3153 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 0.5285 2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 3.2161 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 1.6410 2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 0.6369 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 0.1164 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 4.0304 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 3.4536 2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 0.8922 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 2.4421 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 1.9820 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 3.3131 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 2.4983 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 0.1898 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 1.5588 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 3.4066 -2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -0.5657 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -1.3675 -3.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 2.7764 -4.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 0.3889 -4.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -4.3236 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 -2.2059 4.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -4.0788 4.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 -3.0806 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -4.3667 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -0.4684 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8150 0.9782 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -3.1660 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -2.8825 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -1.6285 -1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 -1.9188 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3516 -0.5098 -0.2302 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 $$$$ XEO00738 Flavanone -OEChem-04222009443D 29 31 0 1 0 0 0 0 0999 V2000 0.1702 -0.8978 -0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 2.8109 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.2778 0.3497 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1024 1.4985 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 0.0211 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3775 1.7063 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 0.4841 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -0.7527 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 0.6123 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 -0.8066 -0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.5571 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 -1.9231 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -0.6152 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -1.8527 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 0.3756 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 -1.0433 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -0.4522 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 0.4247 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 2.3950 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 1.3656 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 1.2606 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -1.2686 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 1.5091 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -2.8917 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -0.5651 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -2.7630 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 0.8364 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2011 -1.6853 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8221 -0.6358 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO00740 Lindane -OEChem-04222009303D 18 18 0 0 0 0 0 0 0999 V2000 3.1913 -0.2273 -0.1481 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 -1.6889 1.8763 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 2.5196 -0.7427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -1.6886 -1.8764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 2.5195 0.7429 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -0.2271 0.1483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.2046 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7606 -1.4844 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 1.0852 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -1.4844 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 1.0853 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -0.2044 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -0.2149 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -2.3655 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 1.2083 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2073 -2.3655 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 1.2085 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -0.2148 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO00743 Medroxyprogesterone acetate -OEChem-04222009413D 62 65 0 1 0 0 0 0 0999 V2000 -3.2044 0.1755 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 0.1515 -1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 0.5282 1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -0.7961 1.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 0.3825 -0.6874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8578 -0.8256 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6110 -0.7592 -0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2534 0.5375 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0893 -0.0444 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7830 0.6754 -0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0832 1.6446 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 1.7961 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -2.0293 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -1.9887 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -1.5602 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -1.9202 -0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5213 -0.6355 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.5315 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 1.8645 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.9692 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.7155 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 1.8949 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -0.6523 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -3.2384 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 0.5907 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 2.2022 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.2522 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 0.0424 3.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -0.8298 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -0.7453 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 0.4376 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 1.6154 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.5485 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.0443 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 2.6622 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.9080 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -2.3067 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -2.8942 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -2.0790 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.7988 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -2.1600 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.8772 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -0.3152 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 1.4332 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 0.6157 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 1.8064 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 2.8226 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 0.2556 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 1.9700 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.9223 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 2.7006 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 2.0730 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -1.5703 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -3.3815 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -4.0921 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -3.2742 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 2.4640 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 2.7160 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 2.5487 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 1.1199 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.4867 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 -0.3022 3.7285 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 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 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 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 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 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 0 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-04222009493D 66 67 0 0 0 0 0 0 0999 V2000 0.6845 -2.9738 -0.1974 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -1.0008 1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 -1.2187 -0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 -2.3344 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 -2.0398 -0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -2.4329 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -0.4144 1.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -1.3781 1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -4.4497 -0.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 1.7807 1.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 2.8990 1.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 1.6033 -0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 2.6682 -2.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 3.7320 -1.6811 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 0.8252 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -0.6819 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 1.5473 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 1.8259 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4726 0.2593 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8194 -1.6363 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0728 0.2507 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 0.1655 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -0.3229 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4242 -1.4884 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 1.0886 2.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -0.4046 2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -2.4050 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 1.9879 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -2.3472 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8893 -3.1475 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 2.6831 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 2.3452 2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 3.0250 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.9896 -1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 2.3889 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 0.8778 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 1.9409 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 2.6635 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 2.2382 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6845 1.3479 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 -0.4109 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9098 -0.3167 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1726 1.0617 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 -1.0832 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -2.2841 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 -2.2893 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 0.8443 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 -0.3182 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 0.9464 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 0.8385 -1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 0.7702 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 -0.4617 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 1.2737 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 1.5623 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 -0.5891 3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.8468 3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -2.8771 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -2.6243 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -3.1356 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -2.7298 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 -3.5592 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 -3.9863 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 2.3205 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1338 1.7177 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 3.9666 -2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 3.9952 -1.0130 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-04222010023D 72 74 0 1 0 0 0 0 0999 V2000 -6.6365 -0.6900 -2.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 1.2867 0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4804 0.4095 0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2181 0.1800 -0.0951 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9307 -0.8174 1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 -0.9016 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 2.2852 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 1.0789 1.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1547 0.7401 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 2.0650 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 2.3379 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.0457 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 0.1405 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 2.3316 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 0.1554 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -0.4595 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -1.4392 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 0.7067 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -1.9863 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7457 0.1218 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 0.7066 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7443 -0.8761 -1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -2.8353 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7817 -1.1345 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0565 -0.3335 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7286 -2.1737 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1213 -1.5944 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 -1.3497 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 0.0562 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5449 -0.2659 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -1.7295 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -0.7215 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -1.8959 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.7183 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 2.0329 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 3.3008 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3366 1.3901 2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 2.5726 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 1.4121 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 2.8425 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 1.6047 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 3.3180 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 2.8732 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 2.0291 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -0.6812 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6488 0.6833 1.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 3.1612 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 2.7014 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 2.1368 -0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -0.8114 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.3615 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 -0.9869 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2326 -2.2734 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3673 -0.9309 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6756 1.6448 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0636 -2.6294 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 1.5337 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 1.1241 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -0.2890 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3257 -1.3074 -2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4027 -0.1962 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 -2.2348 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -3.3532 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 -3.5994 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0579 0.1002 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3097 -2.5855 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -3.0191 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7294 -2.3585 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -1.3570 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 -2.2969 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -0.5914 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7073 -0.9711 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 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 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 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 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 0 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 $$$$ XEO00749 Teriflunomide -OEChem-04222010123D 28 28 0 0 0 0 0 0 0999 V2000 -4.9881 -1.0954 0.8223 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2225 1.0322 0.4401 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -0.3641 -1.2182 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -1.2790 1.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.0718 -0.7584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 0.4341 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 2.5117 0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 0.3033 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 0.0469 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 -0.6787 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 1.1571 -0.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 -0.8069 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 1.0288 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 -0.0901 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.3387 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 0.0970 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -0.7921 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7261 -0.5221 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 1.4280 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -1.3742 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 1.9265 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 -1.5773 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 1.6985 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.1769 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3736 -1.2230 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 0.4898 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 -0.6675 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 -2.1850 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 7 19 3 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00751 Cocaine hydrochloride M END $$$$ XEO00763 Anthranilic acid -OEChem-04222009293D 17 17 0 0 0 0 0 0 0999 V2000 2.2221 1.4068 -0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -0.6411 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 -2.2235 -0.1869 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 0.2091 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 -0.9981 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 1.4081 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.0059 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 1.4001 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 0.1931 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7339 0.2514 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 2.3640 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -1.9393 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 2.3332 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 0.1870 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -2.2475 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -3.0881 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 1.4275 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END $$$$ XEO00764 Naphthalene -OEChem-04222009303D 18 19 0 0 0 0 0 0 0999 V2000 0.0000 0.7076 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.3944 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 0.6959 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 -0.6958 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.4821 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -2.4822 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 2.4821 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -2.4822 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 1.2391 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 -1.2390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 -1.2390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO00766 1,10-phenanthroline -OEChem-04222009313D 22 24 0 0 0 0 0 0 0999 V2000 1.3676 1.5364 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 1.5365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 0.3659 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.3660 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -0.8641 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 -0.8640 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -2.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 -2.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 0.3635 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 0.3635 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 1.5165 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 1.5164 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -3.0253 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 -3.0252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3636 -1.7701 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 -1.7701 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5578 0.3980 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 0.3979 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 2.4925 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 2.4924 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO00767 Ciglitazone -OEChem-04222009333D 46 48 0 1 0 0 0 0 0999 V2000 4.2126 1.5318 0.1752 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 -0.5712 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 -1.9466 0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 2.6097 0.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 0.2940 0.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 0.3999 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 1.6468 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0088 -0.8622 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7375 1.4934 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5176 -1.0115 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2693 0.2390 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 0.5716 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 0.2503 1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -0.6427 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -1.7632 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 0.4023 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 -0.7920 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 -0.8716 -0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -0.2805 0.3076 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1874 -1.8374 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 0.3279 -0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 -0.7626 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 1.5747 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 2.5312 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0411 1.8518 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 -0.8269 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -1.7677 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 2.3739 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9798 1.4631 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7410 -1.2239 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8753 -1.8737 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3371 0.1243 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1774 0.3522 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 1.4759 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 0.6738 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9621 1.1115 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 0.1778 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -0.6500 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -2.5815 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 1.2972 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5462 -1.9290 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -0.4055 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.5441 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -2.7145 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 1.1447 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 0.1227 0.1063 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 $$$$ XEO00768 Dichlorodiphenyl dichloroethylene -OEChem-04222009333D 26 27 0 0 0 0 0 0 0999 V2000 5.2032 1.9949 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 2.0275 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -3.2279 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 -3.2615 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.9329 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -0.2194 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -0.1901 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 0.1226 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 0.1346 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 0.1235 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 0.1350 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 0.8075 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 0.8271 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 0.8083 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 0.8274 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 1.1503 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 1.1736 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -2.3004 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -0.1379 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -0.1317 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.1364 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -0.1309 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 1.0673 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 1.0899 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 1.0686 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 1.0904 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO00769 Hexestrol -OEChem-04222009353D 42 43 0 1 0 0 0 0 0999 V2000 3.7663 2.9898 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 2.9917 0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -1.6155 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6488 -1.6124 -0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4956 -2.9015 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -2.8985 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -0.3674 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 -0.3647 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -2.9752 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -2.9399 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 0.5098 1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.5181 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -0.1677 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -0.1707 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.6485 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 1.6565 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 0.9710 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7723 0.9677 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 1.8791 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 1.8813 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 -1.6101 1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -1.6022 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -3.0133 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -3.7806 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 -3.7736 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -3.0344 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -3.9488 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -2.2070 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4116 -2.8566 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 -2.7867 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -3.9164 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4725 -2.1813 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 0.3396 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 0.3525 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -0.8649 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 -0.8727 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 2.3482 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 2.3605 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 1.1448 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 1.1368 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 3.5051 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 3.5113 -0.2921 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-04222009373D 37 39 0 0 0 0 0 0 0999 V2000 -6.1234 -0.6558 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -0.8193 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -1.3228 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 1.2649 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 3.1585 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 2.8938 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 -1.7727 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -1.5476 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -1.5581 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -3.2625 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.5132 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 0.9626 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.2152 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 -0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 2.3396 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -0.3757 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.3734 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6846 2.5785 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7115 -0.4788 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 -0.4766 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -2.2846 1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 -0.5600 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -1.6392 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -0.5686 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5961 -2.2927 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 -1.6610 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 -3.9266 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -3.5027 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -3.5097 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -0.3366 -2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -0.3324 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 3.2627 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 2.3092 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 3.9003 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -0.5185 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -0.5145 2.1568 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 $$$$ XEO00771 Sulfamic acid -OEChem-04222009403D 8 7 0 0 0 0 0 0 0999 V2000 -0.0509 0.0031 -0.1153 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -0.0275 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 -1.2406 -0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 1.2768 -0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 -0.0118 0.4409 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -0.8429 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.3187 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 0.7135 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END $$$$ XEO00772 Ethyl methanesulfonate -OEChem-04222009403D 15 14 0 0 0 0 0 0 0999 V2000 0.9539 -0.1457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 0.4521 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.7972 -1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -0.7982 1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6569 -0.4566 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 1.4183 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 0.3273 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -1.0910 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -1.0915 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 1.2270 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 1.9708 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 1.9700 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 -0.3439 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 0.9768 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 0.9773 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO00774 Dinitrofluorobenzene -OEChem-04222009413D 16 16 0 0 0 0 0 0 0999 V2000 -2.4139 -1.7326 0.0009 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 2.2874 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2904 0.5397 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -0.3357 0.0015 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8279 1.6870 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.0457 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6942 0.4393 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0117 0.1865 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -0.1126 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 0.7290 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -1.1978 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -1.4967 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -2.0392 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 1.8082 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -2.1828 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 -3.1168 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END $$$$ XEO00776 Polychlorinated biphenyls -OEChem-04222009413D 26 27 0 0 0 0 0 0 0999 V2000 6.0721 0.0499 0.1205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 -0.3795 -0.8038 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 0.1843 0.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -1.8206 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 0.4751 -1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.0949 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 0.1532 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 1.1061 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 -1.0779 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 1.3310 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 -0.8529 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -1.0662 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 1.3408 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9670 0.3516 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -1.0982 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 1.3090 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 0.0894 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 1.8848 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -2.0185 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8214 2.2696 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8254 -1.6145 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -2.0044 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 2.2936 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 0.5271 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -2.0562 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2438 2.2424 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00777 Skatole -OEChem-04222009413D 19 20 0 0 0 0 0 0 0999 V2000 -0.8227 1.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -0.4196 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.8901 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.3390 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 0.9932 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -1.4843 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 1.1895 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -1.4737 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -1.1999 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 0.1171 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7776 2.7363 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -2.5165 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.2145 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 -2.0970 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -2.0978 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -1.1313 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -2.0172 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 0.3152 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO00778 Soman -OEChem-04222009423D 27 26 0 1 0 0 0 0 0999 V2000 2.0493 0.1643 -0.0624 P 0 0 2 0 0 0 0 0 0 0 0 0 2.2225 -1.3903 -0.2213 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 0.3903 -0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 0.8791 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 0.2059 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -0.2953 0.3624 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0295 1.7322 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -0.1246 -1.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 -0.4640 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 -1.7957 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 0.6981 1.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 -0.0409 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 2.0172 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 2.0985 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 2.2624 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4712 0.3351 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 0.2485 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 -1.2042 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -0.0227 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -1.5359 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -0.3351 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -2.1334 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -2.3856 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -2.0627 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 0.6494 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 1.7302 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 0.0613 2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 3 6 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO00779 Sarin -OEChem-04222009423D 18 17 0 1 0 0 0 0 0999 V2000 1.1838 0.0676 0.0739 P 0 0 1 0 0 0 0 0 0 0 0 0 1.0452 -1.4941 0.1906 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 0.6007 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 0.5542 1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 0.1633 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -1.3507 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 0.8557 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 0.6033 -1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 0.4562 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 -1.6914 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -1.8422 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -1.7064 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 0.5646 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 1.9435 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8207 0.6155 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 0.3370 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 0.1253 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 1.6879 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO00780 2-aminopyrimidine -OEChem-04222009423D 12 12 0 0 0 0 0 0 0999 V2000 0.3093 1.2049 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -1.2049 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 0.0002 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 1.1678 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -1.1680 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 2.1355 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 -2.1357 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -0.8799 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 0.8801 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END $$$$ XEO00781 Thiophenes -OEChem-04222009423D 9 9 0 0 0 0 0 0 0999 V2000 1.4640 -0.0011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -0.7116 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -1.2300 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 1.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -1.3252 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 2.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -2.2715 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO00782 Vanillic acid -OEChem-04222009433D 20 20 0 0 0 0 0 0 0999 V2000 2.2270 -1.2769 -0.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 1.4275 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4158 0.6003 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 -1.5824 -0.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -0.3850 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 0.0653 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -0.8386 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 0.9724 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.4226 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4451 1.8762 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -0.4076 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -1.8737 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -1.8992 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 2.1603 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 2.9362 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -2.4502 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -1.1092 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5904 -2.5523 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 2.3908 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 0.2710 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO00783 Ethyl acrylate -OEChem-04222009433D 15 14 0 0 0 0 0 0 0999 V2000 0.6791 -0.4358 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.4510 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.3805 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -0.5142 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 0.2398 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -0.3613 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 1.0145 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 1.0130 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 0.0783 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -1.1673 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -1.1659 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -1.8149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 -1.0960 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 0.6854 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO00784 Benzo(c)phenanthrene -OEChem-04222009433D 30 33 0 0 0 0 0 0 0999 V2000 0.0000 -0.3310 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 0.3108 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 0.3108 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7546 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -0.4695 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -0.4695 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -2.4851 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -2.4852 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -1.8513 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 -1.8513 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 1.6822 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 1.6820 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 0.1168 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 0.1168 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 2.2600 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 2.2600 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 1.4791 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 1.4791 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -3.5736 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1647 -3.5737 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 -2.4635 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2995 -2.4635 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 2.3443 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 2.3439 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 -0.4940 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -0.4938 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 3.3184 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 3.3183 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 1.9176 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9362 1.9177 0.0362 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 $$$$ XEO00785 Acridine -OEChem-04222009433D 23 25 0 0 0 0 0 0 0999 V2000 0.0000 1.3612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 -0.7157 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 -0.7158 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 0.6886 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4089 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -1.3867 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 1.3844 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 1.3845 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -0.6676 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -0.6676 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 0.7208 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 0.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4982 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -2.4737 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -2.4737 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 2.4729 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 2.4730 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -1.1883 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -1.1882 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 1.2917 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 1.2918 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO00786 Isoxazole -OEChem-04222009433D 8 8 0 0 0 0 0 0 0999 V2000 -0.4197 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.0856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 0.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 -1.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -1.2047 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 1.5570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -2.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO00787 Lithocholic acid -OEChem-04222009433D 67 70 0 1 0 0 0 0 0999 V2000 -5.8540 1.1280 -2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 1.1496 0.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -0.9134 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 0.0021 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0192 -1.0319 -0.4086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3002 -1.1136 0.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9886 0.2895 0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3784 0.2822 1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1972 -0.2172 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3421 1.3842 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2823 -0.8477 0.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0240 1.4161 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -2.2892 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -2.1998 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -1.7549 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.2177 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 1.6398 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 -0.2769 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.3982 -0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7917 -0.5142 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 0.0394 2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5985 1.9543 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 0.8410 -1.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6174 0.0528 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 1.9111 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9747 0.6921 -1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 0.1960 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -0.7177 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.3919 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.5032 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 0.1901 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1952 1.6583 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 2.1806 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1758 -0.9428 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 1.3651 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 2.3949 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 -2.9543 -1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9127 -2.8610 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -3.1852 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -2.0560 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0141 -2.2057 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5284 -2.0304 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 -2.9641 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -2.5633 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 2.4675 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 1.6211 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 0.5114 2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 -0.3284 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -1.2228 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 -0.0228 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -0.5312 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 -1.2916 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 0.8747 3.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -0.0568 3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.8702 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1548 2.8998 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 2.1167 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 0.8053 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -1.0336 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 0.3858 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 2.3732 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8765 2.1458 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 2.4281 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 0.4068 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 0.4036 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9325 1.7834 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6920 0.8360 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 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 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 19 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 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 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 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 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-04222009443D 60 65 0 1 0 0 0 0 0999 V2000 0.4307 2.5284 -0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 -0.9602 0.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 0.1931 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4188 -1.4860 -0.2375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 1.2649 -0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2362 0.1866 -0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2499 0.8783 0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8570 2.4071 0.6931 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6583 -0.2734 -0.7356 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3592 0.5518 0.7722 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3068 2.0907 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -0.7099 -0.6045 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6389 -1.1919 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -1.4678 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 2.0659 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 0.5510 -0.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7298 0.2300 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 1.6625 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 -1.4573 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7285 0.0312 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 0.2170 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -1.6558 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 -1.7750 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 -0.5428 0.8443 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1091 -1.2457 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6299 0.6824 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -1.7564 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -1.0187 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 0.5204 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 2.9504 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 0.1475 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 0.1855 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 2.4216 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 2.6282 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -1.2618 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3589 -1.9897 -0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -1.7529 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -2.3621 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 2.5066 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 2.8568 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 0.9643 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 1.1662 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -0.5990 -1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 0.1610 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 1.3560 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 2.5448 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -0.8651 1.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 -2.4053 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 1.1356 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 -0.3648 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 -1.1689 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -2.5785 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 -1.9572 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -2.5454 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 -2.2265 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 0.1198 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 -1.7956 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5092 1.6338 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3145 -1.4241 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 -2.7170 1.2030 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 24 1 0 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 0 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 0 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 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 16 1 0 0 0 0 12 19 1 0 0 0 0 12 22 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 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 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 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 $$$$ XEO00789 Iberin -OEChem-04222009443D 18 17 0 1 0 0 0 0 0999 V2000 2.8112 0.1865 -0.1775 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.4619 -0.6683 0.1893 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 0.5814 1.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 -0.0306 0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 1.0997 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0523 -0.1826 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 0.8338 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -1.5252 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9167 -0.2947 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 1.7841 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 1.6153 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -0.8756 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -0.6803 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 1.7948 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 0.3668 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -2.1550 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -1.5566 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 -1.8856 -1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO00790 Muscone -OEChem-04222009443D 47 47 0 1 0 0 0 0 0999 V2000 0.4324 -2.4188 1.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -0.8994 0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0890 0.2643 -0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 1.5397 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 2.2402 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 3.4618 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 3.2034 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -1.4754 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 2.1774 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.9877 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 1.0703 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 -0.3391 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.1267 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2644 -2.6004 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -2.8324 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 -2.2517 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 -2.0008 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.5377 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 -0.0812 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 0.5316 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 1.3253 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 2.2361 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 2.5759 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.5499 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 3.8625 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 4.2530 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 4.1567 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 2.8774 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -2.1374 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.6727 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.2179 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 2.5029 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 2.9643 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 1.5999 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 1.5526 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 0.9879 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -0.2688 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 -0.8850 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -1.0924 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -0.6527 1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -3.0944 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 -3.0890 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 -2.4116 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -3.9072 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -2.8372 0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8559 -2.3932 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -1.6126 0.8564 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 $$$$ XEO00791 Pyridine N-oxide -OEChem-04222009453D 12 12 0 0 0 0 0 0 0999 V2000 -2.2883 0.0000 0.0003 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0146 0.0001 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3131 1.1903 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -1.1902 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 -1.2039 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 2.0808 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 -2.0807 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 2.1473 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -2.1474 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -0.0001 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M CHG 2 1 -1 2 1 M END $$$$ XEO00792 Phloxine M END $$$$ XEO00793 Tungsten M END $$$$ XEO00794 6-nitrochrysene -OEChem-04222009463D 32 35 0 0 0 0 0 0 0999 V2000 1.5893 3.5166 0.0005 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4801 2.4014 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 2.4423 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7231 0.1737 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -1.1026 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -1.2085 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 0.2795 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.0281 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 -0.9009 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 1.2122 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -2.2365 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 -2.1412 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 -2.4333 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 1.5045 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 -0.0882 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -0.8407 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 -2.4836 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -1.3093 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 1.5548 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0148 0.3804 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 2.2904 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -3.2433 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -3.0615 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -3.3895 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3711 2.4629 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 0.6848 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -1.7537 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -3.4439 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 -1.3473 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7879 2.5151 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 0.4122 -0.0002 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 $$$$ XEO00795 Galactosamine -OEChem-04222009463D 25 25 0 1 0 0 0 0 0999 V2000 0.8199 0.9662 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -2.0059 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -1.6616 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 2.5962 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 0.6136 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 0.7876 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 -0.9817 0.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2871 -1.3697 0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5391 0.3511 -0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2390 -0.2118 0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4760 1.4230 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6728 -0.5071 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 -0.9065 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -2.2822 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 0.2192 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 0.0131 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 1.6871 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 -0.6637 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -1.3866 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 0.1325 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 1.6856 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -1.7871 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -0.8288 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 3.3493 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 0.4014 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO00796 Nickel sulfide M END $$$$ XEO00797 Pyrene -OEChem-04222009483D 26 29 0 0 0 0 0 0 0999 V2000 0.7085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -1.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 1.2084 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 -3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -3.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 2.1382 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3829 2.1380 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -2.1380 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -2.1382 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 0.0001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO00799 Azamethiphos -OEChem-04222009513D 29 30 0 0 0 0 0 0 0999 V2000 5.3412 2.3402 0.3973 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 -0.4138 0.7218 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -0.0521 -0.0301 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -2.0620 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 0.3534 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 1.2823 -0.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 -3.3271 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 -1.2579 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.0094 -0.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 1.2884 -0.4238 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -0.0337 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -0.7443 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -0.6976 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -2.2298 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 0.0012 0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9365 1.3804 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 1.9677 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9378 0.6923 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 2.5219 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.0988 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -1.6297 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -0.5068 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 3.0392 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 0.8516 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4209 -0.1224 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9799 1.6110 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 2.6758 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 3.3249 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 2.5506 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M END $$$$ XEO00800 Iodate M END $$$$ XEO00801 WR-1065 -OEChem-04222009533D 22 21 0 0 0 0 0 0 0999 V2000 4.5589 0.3497 -0.0046 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -0.4402 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3462 -0.2677 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 0.4362 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -0.3536 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 0.3345 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1346 0.5445 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -0.6032 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 1.0839 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 1.0843 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -0.9958 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 -1.0211 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -1.0459 -0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 0.9528 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 1.0027 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 1.1717 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 1.2075 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -1.2223 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -1.2706 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 -0.8686 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 0.3404 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 0.9272 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ XEO00802 Dihydrocapsaicin -OEChem-04222009533D 51 51 0 0 0 0 0 0 0999 V2000 0.6962 -0.8291 -1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 2.3560 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1061 2.0292 1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -2.1487 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 -0.2419 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 0.6058 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3418 -0.1116 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0893 0.5699 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2278 -0.9283 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 -0.8153 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8721 1.1007 1.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1930 1.3746 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7535 -1.5714 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 -1.4570 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -2.1994 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -1.0744 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 0.1347 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 -1.2383 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 1.1800 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 -0.1931 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 1.0160 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9032 2.4418 -2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4714 0.0764 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 -1.2922 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 0.2480 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 1.6450 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 0.9426 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -0.4521 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4286 -0.4713 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -1.9834 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -0.5943 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 0.2438 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -1.1885 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -2.6339 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 -1.1784 1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8297 1.2052 2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2647 0.4182 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3882 2.0832 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3725 0.9956 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1338 1.3044 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9214 2.4328 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -2.6266 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -2.1821 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3543 -3.1664 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 0.2042 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -2.1748 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 -0.3342 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 1.7354 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 1.7302 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 2.3457 -1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 3.4442 -2.4619 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-04222009553D 56 57 0 1 0 0 0 0 0999 V2000 0.5871 -2.4615 0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 2.2649 0.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -2.4862 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -2.6502 1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 0.2432 -1.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4610 -0.3494 0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4535 0.2828 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 1.1263 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.1412 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.1058 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 0.8247 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.5362 -2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -1.1863 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 1.1979 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 1.3273 2.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 0.3434 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 -0.9613 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 0.2228 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.4230 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 0.6154 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.8363 -2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.7390 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 1.0849 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -2.0933 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2815 1.2241 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7291 1.6055 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5961 1.2813 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 -1.4230 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -0.7292 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 0.6946 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 0.9531 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 2.1909 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -0.0807 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 2.4154 2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 1.0882 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2010 0.8784 2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.6202 -2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0567 1.0588 -3.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1459 -0.4077 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 2.4433 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2833 1.5487 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6265 -0.1466 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -2.3919 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -2.3848 -3.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 1.5146 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -0.1964 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9406 0.3038 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 2.0232 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -2.5345 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 2.0545 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8210 1.9889 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 0.2795 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2290 0.8460 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2760 1.6980 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7923 2.5640 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 -3.2452 -0.1897 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 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 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 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-04222009553D 78 79 0 0 0 0 0 0 0999 V2000 -2.2542 1.5847 0.0931 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.2830 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 0.4673 0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0176 1.2652 1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 2.7335 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 1.7888 -0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 0.7796 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7532 1.3530 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 -0.4746 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 2.6945 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -1.1105 -2.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1964 -0.5818 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8938 0.6722 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 -1.1552 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 -1.3096 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 1.5139 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 2.6323 2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 3.7301 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -1.3362 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -2.4335 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4202 -1.5485 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -2.6462 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 1.1763 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 -1.5163 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2779 -0.0793 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -0.4338 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -1.9109 1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 1.0766 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 -2.2441 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 -0.8070 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -3.3304 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -1.7872 2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4275 0.6515 -2.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3633 2.1922 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0095 -1.8893 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 3.1315 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -0.5105 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 1.1123 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5963 -2.1324 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 -0.6967 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 2.5982 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 1.3304 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 3.6139 2.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 1.9205 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 2.3260 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 3.8120 -0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 4.7194 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 3.4698 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -2.0503 -3.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4711 -0.3949 -3.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3671 -1.7293 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 -3.2010 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.8305 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -2.2827 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 -0.6042 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3416 -1.9977 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 -2.2204 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9890 -3.1067 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3832 -2.4915 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -3.3618 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -1.2567 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 1.5257 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 2.3563 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -3.0901 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 -0.5498 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -3.4256 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -3.5546 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -4.0960 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -1.9314 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.8074 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -2.5418 3.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5805 1.5044 -3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 -0.1270 -2.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4145 0.2599 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 1.8692 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 2.5097 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 3.0674 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8116 -2.4557 1.6124 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-04222009553D 34 36 0 1 0 0 0 0 0999 V2000 4.6533 3.5782 1.2913 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 -1.0553 -0.6468 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3166 -2.2968 -0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -3.8167 1.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 -4.4410 0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 2.3228 0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -0.5008 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2018 -0.3537 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 0.4913 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 0.4957 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 -0.5092 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 1.8358 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 0.0555 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -2.5206 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 -3.5018 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 1.1896 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 0.1846 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 2.7577 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 0.9774 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 1.0340 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 2.3286 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 1.7447 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -0.0631 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -1.3077 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 0.6299 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -1.1565 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 2.1889 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -0.9924 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -1.7462 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -3.6491 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 1.8434 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 0.0545 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 3.8072 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 0.6268 0.8800 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-04222009563D 35 39 0 1 0 0 0 0 0999 V2000 3.4425 1.2255 -0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 -0.4188 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2109 -1.7334 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 3.0925 -0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -1.8625 0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -3.2087 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 -1.1244 -0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6055 -0.1697 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -0.1423 -0.5728 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2452 -0.3971 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 0.6792 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 1.1291 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 0.3707 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 1.3819 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.8989 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 -0.9025 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1382 1.9901 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 0.5472 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2366 2.2212 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 -0.8661 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 -1.4588 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -2.0525 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 3.5984 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -1.7418 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -0.2715 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 2.0463 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 1.9726 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -2.7046 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 0.7430 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 0.7138 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 3.2313 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -1.8067 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 4.1369 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 2.8062 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 4.3064 1.4630 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 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 25 1 0 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 $$$$ XEO00807 Chlorite M END $$$$ XEO00808 Puromycin -OEChem-04222009563D 63 66 0 1 0 0 0 0 0999 V2000 0.0905 -0.7086 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 2.7855 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.9090 -3.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 2.2837 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -3.8621 1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.0424 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 1.7838 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.9808 -1.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.0177 1.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 3.9488 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -0.6868 0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 0.6065 1.9161 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 1.3947 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5650 1.6026 -1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9776 -0.1149 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8970 0.3409 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7884 -0.4986 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.2838 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 2.2019 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -0.8026 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 2.5330 0.7377 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4353 -0.3070 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 1.6751 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -0.1243 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1975 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 1.1244 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -0.5746 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -0.3947 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 -1.4704 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -0.4827 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -1.9388 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -1.7590 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -2.5310 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -4.5915 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.9673 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.6477 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -0.5523 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 0.4333 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 1.6953 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -0.0564 -3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -0.1855 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 3.5281 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -1.1954 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 2.3785 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 -2.1296 -4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 1.9795 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 1.8447 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 4.2124 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 4.5179 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 1.7036 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.1303 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1969 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -2.3618 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -0.8693 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.8360 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2669 0.5841 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9051 -0.8751 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -0.9880 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -2.4790 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -2.2146 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 -4.5909 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -4.2352 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -5.6323 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 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 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 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 10 21 1 0 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 0 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 $$$$ XEO00809 Thapsigargin M END $$$$ XEO00810 Steviol -OEChem-04222009583D 53 56 0 1 0 0 0 0 0999 V2000 -4.1619 0.1260 -1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 1.6326 -1.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0629 -0.3543 -1.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.7747 0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8233 -0.6322 0.7109 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6702 -0.7842 0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4957 0.4641 0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1086 0.8976 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.9303 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 -0.0856 -0.8409 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7739 -1.8014 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 1.7787 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 0.9084 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.3770 0.4338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3141 -2.0499 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 -1.5167 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 0.2802 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -0.9715 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -0.9396 1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 -2.1807 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.5392 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 0.4800 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 0.1274 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7148 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 0.4686 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 0.6645 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 1.9181 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 2.0100 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 2.8849 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -2.0265 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2344 -2.7311 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 1.8353 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 2.6469 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 1.9634 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 0.4106 2.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -2.9643 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -2.0317 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -1.7034 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -2.2367 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.2899 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 -1.7560 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.0621 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 -0.8846 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -1.0725 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -2.4124 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -3.0427 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 1.5851 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 1.4070 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 2.5199 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 1.0345 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -0.3184 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 0.4426 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 1.7175 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 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 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 14 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 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 0 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-04222009583D 48 50 0 1 0 0 0 0 0999 V2000 -0.1958 0.0794 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -2.1004 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -3.2516 1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 2.3431 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -0.6287 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -1.2228 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3047 -2.1394 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 0.0395 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -1.0723 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -2.2587 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 1.1954 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -1.0641 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.0436 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 2.4004 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2326 1.2266 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.1080 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -1.4354 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -0.5467 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 3.3388 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -1.2889 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -0.4004 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 3.7103 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 -0.7716 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -3.0534 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 4.6543 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.1823 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -1.6445 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -3.1370 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -1.7503 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 2.9692 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 2.0928 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 0.1313 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -1.8397 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.2394 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 3.7648 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -1.5796 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 0.0070 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 2.1795 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -3.3809 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -3.9226 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -2.6232 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 5.0209 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 5.5220 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 4.1526 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 2.3914 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 2.7696 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 4.0019 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6779 -0.2572 0.7169 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 $$$$ XEO00812 Fumonisin B1 M END $$$$ XEO00813 Dinophysistoxin 1 M END $$$$ XEO00814 Sesquiterpene M END $$$$ XEO00815 Pregnadienes -OEChem-04222010093D 53 56 0 1 0 0 0 0 0999 V2000 -0.6939 0.4236 -0.2309 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2140 0.4371 0.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0306 -0.8695 0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4838 -0.8095 -0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8585 -0.8687 -0.3923 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2475 0.4037 0.3830 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0845 1.7190 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 -2.1342 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 -2.1371 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 1.6602 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 1.6454 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 -0.9289 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 -1.9963 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 0.5413 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 0.0208 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 1.6020 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 0.2856 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 0.4786 1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 -1.3122 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7093 0.9595 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6312 0.8796 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 0.3782 -1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -0.9026 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.6841 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -0.8583 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 1.9502 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 2.5691 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -3.0252 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -2.2199 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -3.0224 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -2.2387 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 1.6772 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 2.5665 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 1.6774 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 2.5893 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6193 -0.9970 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 -1.8360 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -2.7832 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3653 -2.4205 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 1.5024 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 0.4694 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.2435 2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 2.4300 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7376 1.7660 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1368 0.2600 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 0.2311 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 1.3294 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 0.6059 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 -0.4216 2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -1.8519 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 1.7990 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4047 1.6367 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 0.0803 -1.9329 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 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 24 1 0 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 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 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-04222010093D 36 40 0 1 0 0 0 0 0999 V2000 -3.2842 -1.4287 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 0.1003 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 1.7967 -1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 1.6730 -0.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 -3.1182 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.9747 0.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 3.2152 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 0.9439 -0.3269 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5049 0.0404 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -0.0832 -0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1525 0.3205 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -1.2761 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -0.7193 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -0.3558 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 1.6612 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.3229 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.9313 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -2.0484 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -2.3333 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 -0.4392 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 1.1418 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 0.9522 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 2.0447 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -3.6708 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 0.0485 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 2.4780 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -1.9559 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 -1.9457 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -3.3577 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 -0.5645 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -0.6289 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6454 1.4265 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4742 2.2888 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -4.4229 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -2.9122 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -4.1674 0.9906 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 3 8 1 0 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 0 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 $$$$ XEO00817 Melitten M END $$$$ XEO00818 Phenylmercuric acetate M END $$$$ XEO00823 Carbamate -OEChem-04222009303D 6 5 0 0 0 0 0 0 0999 V2000 -1.1365 0.6119 -0.0001 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1376 0.6100 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -1.2777 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.0558 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -1.8105 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.8088 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 M CHG 1 1 -1 M END $$$$ XEO00824 Boron compound M END $$$$ XEO00827 Polycyclic aromatic hydrocarbon -OEChem-04222009543D 27 27 0 0 0 0 0 0 0999 V2000 2.0818 -0.5787 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 0.7945 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -1.5196 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.6109 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -1.8052 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 1.0109 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8075 -0.0912 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.4311 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -1.0799 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 0.6855 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 1.3629 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 -1.1483 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -2.4730 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 2.5042 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 1.0746 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 -2.8723 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -1.2842 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 2.8151 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 2.6469 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -2.2159 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -1.7355 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.5991 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 1.5097 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 0.0738 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 -0.0313 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END $$$$ XEO00828 Aprindine -OEChem-04222009323D 54 56 0 1 0 0 0 0 0999 V2000 -0.1151 -0.6672 -0.3212 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.4464 -0.1373 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -1.8404 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 -1.7466 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 -1.8889 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.0965 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -1.1775 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5532 -0.8648 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -0.8571 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 0.6182 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -0.5126 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 -0.6765 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.1135 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 0.0062 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -0.0754 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 1.3392 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 1.2048 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8761 -0.4435 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 1.2174 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 2.6222 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 2.4879 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -1.8462 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9041 2.2515 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 3.1966 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 -2.7491 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 -2.7531 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4431 -1.2040 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 -1.4444 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -2.9274 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -0.0778 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -1.8111 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 0.0585 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -1.6567 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1763 -0.4571 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.7467 2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -2.1278 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -1.1217 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 0.4733 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 0.3294 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 0.9221 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 0.6806 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 0.2284 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3718 -0.3339 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 1.4830 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6179 1.3241 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 3.1761 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 2.9363 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 -2.0456 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 -2.6196 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1627 -1.9595 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 3.2522 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9928 2.2683 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6534 2.0931 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 4.1961 0.1673 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 $$$$ XEO00829 Niflumic acid -OEChem-04222009363D 29 30 0 0 0 0 0 0 0999 V2000 -4.9131 0.6486 0.5146 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.0808 1.9654 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 2.1163 0.0474 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -1.3203 0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -1.9688 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -0.9193 -0.4558 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 1.3212 -1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -1.0327 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -0.1479 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -0.0361 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 0.1902 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -2.1409 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 -1.2563 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 0.0718 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -2.2528 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 0.9168 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 1.1703 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 2.3441 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 2.3679 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -1.1530 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 0.8273 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -1.7996 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 -2.9241 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -1.3631 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.1157 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 1.1469 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 3.2140 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8198 3.2598 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 -2.1473 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 20 1 0 0 0 0 4 29 1 0 0 0 0 5 20 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 25 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M END $$$$ XEO00831 Nano-sized iron particle M END $$$$ XEO00832 Calcium M END $$$$ XEO00833 Ammonia N-13 -OEChem-04222009293D 4 3 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 0.2906 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 0.6896 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -0.8701 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END $$$$ XEO00834 Copper M END $$$$ XEO00835 Thiazolidinedione -OEChem-04222009383D 10 10 0 0 0 0 0 0 0999 V2000 -0.8775 1.4832 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -0.6902 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 -0.7158 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -0.9162 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 1.2798 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -0.2021 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -0.2388 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 1.7290 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.7280 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -1.9310 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO00836 Aluminum oxide M END $$$$ XEO00837 Calcium chloride M END $$$$ XEO00838 Lopinavir M END $$$$ XEO00839 Aluminum M END $$$$ XEO00840 Cupric oxide M END $$$$ XEO00843 Sodium bisulfide M END $$$$ XEO00844 Folfox M END $$$$ XEO00846 Coenzyme Q10 M END $$$$ XEO00847 LY-353381 -OEChem-04222009553D 63 67 0 0 0 0 0 0 0999 V2000 4.2593 -1.6026 -0.9956 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 2.3506 -0.2981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 0.7526 1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 1.5115 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -4.1962 0.2752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 0.8465 -0.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9701 0.8327 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5373 1.3451 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1637 -0.0477 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7168 0.4817 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7838 0.3911 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 1.6537 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 1.5673 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 1.9529 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 0.1244 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 0.6350 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -1.0617 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 2.2042 -0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 1.3028 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -0.2290 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1504 1.1470 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 1.7999 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 0.8985 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -1.8717 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 1.8142 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 0.0529 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 2.0965 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1567 1.2238 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -1.6669 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -2.8550 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -2.4486 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -3.6367 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5271 -3.4335 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -3.9352 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5269 0.4322 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3186 1.8500 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 2.3899 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 1.2959 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9178 -0.0056 -2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -1.0931 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1552 0.8994 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3617 -0.5269 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5674 -0.3131 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2610 1.3706 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 1.2913 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 2.7036 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 1.9848 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 0.5107 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 2.7140 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 1.1140 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 2.0149 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.3943 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 2.5089 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0323 -0.6282 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 3.0089 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -0.9116 -1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -3.0250 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -2.2385 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -4.4020 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6996 2.3555 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -2.9234 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -4.1365 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -4.6316 -0.4794 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 $$$$ XEO00849 Lycopene M END $$$$ XEO00850 Pyridine -OEChem-04222009313D 11 11 0 0 0 0 0 0 0999 V2000 -1.4026 -0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 1.2027 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.1487 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 0.0004 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 2.1521 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 -2.1517 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 2.0585 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 -2.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO00851 Iprodione -OEChem-04222009483D 34 35 0 0 0 0 0 0 0999 V2000 3.5322 -3.4772 0.8494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 1.1596 -0.9916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -1.1952 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.9325 0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 1.7103 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 0.9444 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 0.6783 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 -0.5306 -0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.2599 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 -0.0125 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 2.0231 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 -0.9075 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.7771 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 0.0786 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 -1.2574 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -2.0657 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 0.8228 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -1.2527 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -1.8364 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 0.2392 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -1.0903 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 2.6339 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 2.9356 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 -0.0489 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -1.2652 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 -1.5262 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -2.1012 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -0.4103 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -1.7984 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 -2.3353 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 -2.9537 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 1.8490 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.8431 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -1.5455 -0.1069 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 $$$$ XEO00852 Allyl isothiocyanate -OEChem-04222009393D 11 10 0 0 0 0 0 0 0999 V2000 3.1078 -0.3536 -0.0843 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 0.5723 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -0.3459 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 0.2535 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 -0.2952 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 0.1690 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -0.5231 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -1.3188 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 1.1867 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 0.1878 -0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -1.2270 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO00853 Clorgyline -OEChem-04222009363D 32 32 0 1 0 0 0 0 0999 V2000 -1.3202 0.6609 -2.6941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6424 -2.0699 0.5494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 1.8757 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 0.0715 0.0791 N 0 0 1 0 0 0 0 0 0 0 0 0 2.4761 1.3682 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 2.4013 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 1.9891 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 -0.9465 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.1507 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 0.9509 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.3147 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 0.6612 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 -2.2661 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 -0.6215 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 -0.2749 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -0.9163 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -3.3490 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 1.7176 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 1.2915 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 2.6289 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 3.3401 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 2.7713 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 1.0586 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 -1.0036 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0155 -0.6899 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 -0.8148 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 0.7936 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.5170 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 1.1611 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -1.1223 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -0.4892 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -4.3092 0.7268 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 $$$$ XEO00855 Fructose -OEChem-04222010003D 24 24 0 1 0 0 0 0 0999 V2000 0.6618 1.3230 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -2.3090 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 -0.3534 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -1.2361 -0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 1.2720 -1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 0.4758 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -0.9371 -0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9863 -0.0636 0.0748 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4718 -0.5351 0.4176 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7212 0.9670 0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4712 1.7540 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 -0.3575 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -0.8301 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -0.8117 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 1.2770 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 2.8159 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 1.6651 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -0.1492 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 -1.3906 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -2.5963 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -0.1275 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -1.1375 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 0.8786 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 1.3979 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO00856 Hesperetin -OEChem-04222009523D 36 38 0 1 0 0 0 0 0999 V2000 0.5141 -0.7165 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 2.9075 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 1.6876 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 -0.1582 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 -0.0387 -2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -3.0583 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.4523 0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3568 1.7161 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6096 0.2884 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 0.5529 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 1.8292 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -0.6497 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 0.1990 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 0.2282 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 0.5452 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.8637 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 0.0489 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -0.6721 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -1.8737 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 0.0782 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -0.0115 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -1.4911 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.5071 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 2.6029 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.7019 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 0.2332 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 0.2969 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -2.8023 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -0.6887 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 0.0325 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 1.4608 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 0.0217 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -2.8800 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -2.0426 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 -1.4419 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -2.0104 1.0771 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 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 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 $$$$ XEO00859 Ginkgolide B M END $$$$ XEO00860 Phytoestrogen M END $$$$ XEO00861 Salvianolic acid C -OEChem-04222010093D 56 59 0 1 0 0 0 0 0999 V2000 -4.4721 1.5698 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 0.2631 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 4.4067 0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -1.8270 -3.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 0.9424 3.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -4.0701 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9509 -1.4316 4.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 0.3282 -3.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7678 -3.0161 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -0.9961 -2.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 1.3168 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 2.2090 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 1.7954 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 0.2716 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -0.0811 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 0.0633 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -0.6133 -1.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1050 -0.4396 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 3.5597 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4438 -0.5750 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 3.1497 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 4.0139 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 0.8761 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7221 0.4254 1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 -1.6265 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3795 -1.9301 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 -0.0503 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 0.9552 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 -0.6259 -3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 0.0944 2.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.0547 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0478 -1.9575 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 -2.7525 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 -1.0970 2.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7438 -0.8726 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6739 -2.2238 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 1.0099 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 -0.4836 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -0.8720 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2463 -1.6228 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 3.5628 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 5.0598 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.0573 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2051 1.3525 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 -2.3039 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 -2.3667 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7260 0.9969 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 1.7402 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5641 -2.8891 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6621 -0.4550 1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 3.8946 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 -1.8282 -4.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 1.7135 3.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0886 -4.5725 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4114 -2.2882 4.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7044 -3.7952 0.2539 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 17 1 0 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-04222009503D 37 39 0 1 0 0 0 0 0999 V2000 1.2810 -1.6468 0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 2.7736 -0.9272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4425 -2.3717 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 -1.7804 -0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 0.5063 -0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6757 -0.3639 0.6777 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2645 1.2556 0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1868 1.9779 -0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3095 2.2043 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -0.2131 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 0.0109 0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6236 -1.4666 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 1.6608 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 1.4750 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -1.2121 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 0.2505 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 0.5037 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0303 -0.9029 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -2.6610 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 0.2437 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -0.0969 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 2.2933 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 3.2559 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 2.0898 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 0.4173 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 0.9859 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 1.6491 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 2.6770 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 2.4964 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 -0.2168 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -0.1803 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 1.3185 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 2.4888 -1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 0.7215 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -3.3225 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -3.0033 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -2.8168 -0.9971 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 8 1 0 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 0 0 0 0 6 10 1 0 0 0 0 6 21 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 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 0 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-04222010093D 66 71 0 1 0 0 0 0 0999 V2000 0.3887 -2.0647 0.9101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -1.8490 -0.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7797 0.8892 -1.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 2.8131 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -3.9394 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5649 2.8903 -0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -0.8428 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6737 0.3941 0.5752 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5195 -1.8272 -0.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6837 -0.8135 0.7479 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3426 0.5487 0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7108 0.2493 -0.6127 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8541 -1.2693 -0.8813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8694 0.5984 0.7909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1163 1.7070 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 1.6802 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -1.9778 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -0.6091 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3302 0.3868 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -1.9507 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 1.9136 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 0.9856 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 -0.4573 -1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.5448 2.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 2.0521 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 0.8642 -1.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1802 0.4460 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 2.1234 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 -3.2020 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 1.0652 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -3.6705 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 2.3215 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -2.4388 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -0.9447 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 0.6680 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 0.6424 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -1.4530 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 1.9217 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4074 2.5720 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 1.5547 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 2.6557 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -2.9356 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -1.9622 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -0.6505 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 0.1336 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -0.3681 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.3472 2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 -2.7651 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -2.1687 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 2.7953 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 1.9542 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -0.5377 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -1.2847 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.3254 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 1.4378 2.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 0.5013 2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 2.9780 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 2.1528 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 0.9479 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 -0.4359 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 2.7004 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1675 1.7291 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 0.6794 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9196 -3.4482 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 -3.1852 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 -4.7523 0.5601 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 13 1 0 0 0 0 2 29 1 0 0 0 0 3 26 1 0 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 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 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 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 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 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 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-04222009373D 39 44 0 0 0 0 0 0 0999 V2000 -4.4631 1.8357 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.0135 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 1.8104 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -0.4145 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 1.3017 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3506 0.0834 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -1.0577 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -0.8787 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -0.0377 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 0.4388 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -1.3440 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 1.5059 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 0.6328 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -2.3199 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -2.4600 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 1.0682 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -1.9429 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 -0.4179 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -1.5271 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 0.8486 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -0.4152 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 2.6036 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 -1.7196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8417 1.4177 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.0017 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.5218 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -3.2383 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -3.4658 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 2.1186 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.9806 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -2.5206 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 2.7150 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 2.7316 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 3.4461 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.5515 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 1.8256 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 1.8267 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.2482 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 1.2439 -0.8936 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 $$$$ XEO00866 4-hydroxycoumarin -OEChem-04222010123D 18 19 0 0 0 0 0 0 0999 V2000 -0.9136 -1.4343 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 2.7433 -0.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 -1.2582 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 0.5939 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -0.7995 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 1.3729 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 1.1401 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4636 -1.6381 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 0.7543 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 0.3118 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -1.0744 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -0.7118 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 2.2175 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 -2.7177 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 1.3212 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 0.7546 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6139 -1.7109 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 3.1336 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO00867 Fenthion -OEChem-04222009343D 31 31 0 0 0 0 0 0 0999 V2000 -4.5140 0.2085 0.2200 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 0.2361 -2.2201 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 0.0049 -0.2929 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -0.8237 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 -0.8030 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 1.3518 0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 0.9819 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -0.5737 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -0.0659 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 0.7273 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -1.6227 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -1.3683 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 2.3943 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 -0.8252 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -2.1828 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 2.3605 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 1.5548 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -2.6380 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -2.2017 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 3.0808 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 2.4829 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 2.7415 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -0.5550 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 -0.6640 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -1.8845 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -2.5431 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -2.3351 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -2.7463 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 3.0246 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 2.9427 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 1.9170 0.0200 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 $$$$ XEO00868 1,2-naphthoquinone -OEChem-04222009443D 18 19 0 0 0 0 0 0 0999 V2000 1.4043 2.0790 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 0.1993 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 0.4807 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.8889 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 0.9074 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -1.8910 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9842 -1.2913 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -0.1474 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -1.5631 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 1.0198 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0072 -0.3403 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 -2.9383 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 2.4993 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -2.3463 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -2.3211 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 1.7559 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 -0.6615 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO00869 4-hydroxy-2-nonenal -OEChem-04222010043D 27 26 0 1 0 0 0 0 0999 V2000 -1.3479 -2.8021 -0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 2.2873 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -0.1624 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -1.4761 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -0.1225 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -1.5249 0.3082 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5084 1.1807 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 1.2027 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -0.4615 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 0.4367 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 1.4421 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 0.6802 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 -0.0083 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -1.6409 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -2.3160 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 -0.9661 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -0.2646 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -1.4539 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 1.3015 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 2.0332 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5229 0.3772 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 1.1187 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 2.1411 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -0.4514 -1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -3.4788 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 0.4606 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 1.3916 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO00870 4-oxo-2-nonenal -OEChem-04222010063D 25 24 0 0 0 0 0 0 0999 V2000 0.6100 1.5336 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -0.1027 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 -0.4894 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 0.3282 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4645 0.3669 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -0.5321 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 -0.4944 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 0.3056 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -0.4656 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 0.1750 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -0.6250 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -1.0670 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -1.2162 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 0.9426 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 1.0280 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 0.9709 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 1.0609 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.1372 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -1.2025 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 0.1363 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7985 -1.0926 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 -1.1748 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -1.5479 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 1.2540 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 -1.7206 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO00871 9,10-phenanthrenequinone -OEChem-04222009413D 24 26 0 0 0 0 0 0 0999 V2000 1.3173 2.7983 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 2.7982 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -0.7767 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -0.7767 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.4317 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 0.4317 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.7175 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 1.7174 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -1.9609 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -1.9610 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 0.4596 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.4595 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 -1.9394 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 -1.9396 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -0.7298 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5882 -0.7299 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 -2.9414 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -2.9415 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 1.3992 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 1.3991 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -2.8740 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 -2.8741 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 -0.7131 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -0.7132 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO00872 Acetaldehyde -OEChem-04222009293D 7 6 0 0 0 0 0 0 0999 V2000 1.1443 0.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -0.1493 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 1.2719 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -0.1468 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 -1.5252 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ XEO00873 Alpha-linolenic acid -OEChem-04222010023D 50 49 0 0 0 0 0 0 0999 V2000 4.1813 -0.9790 -0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 0.2316 1.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 2.7874 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 2.2005 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 1.7643 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 3.2044 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 2.3801 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 2.5857 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 1.3937 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7513 2.0080 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 0.1808 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 0.7309 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -0.3667 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -1.7053 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -2.2665 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -1.6257 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -1.9587 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -3.0132 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9923 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -3.5600 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 3.6297 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 3.1935 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 1.8337 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 1.3377 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 1.3932 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 0.9052 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 3.6064 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 4.0517 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 2.7376 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 3.2537 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 3.3764 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 1.8538 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 1.0742 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2789 1.8717 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 2.7230 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6128 0.4880 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 -0.1790 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7651 -0.4072 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 -2.2385 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -3.2438 -1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -1.9363 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 -0.5390 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 -1.7592 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0027 -1.3038 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -3.1702 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -4.1449 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -4.9697 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 -2.5924 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 -4.2974 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.4797 0.2106 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-04222009403D 47 50 0 1 0 0 0 0 0999 V2000 -4.9441 -1.0694 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 0.1496 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 0.7753 0.3577 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1972 -0.4487 -0.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0218 0.7137 -0.2841 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7776 -0.5708 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6677 -0.4669 0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 -1.7904 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -1.7559 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 2.0810 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 1.8316 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 0.9105 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 -0.2402 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 2.1114 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 1.2615 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -1.5514 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -0.7623 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -0.7957 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -1.4287 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 1.0952 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 -0.0495 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.7299 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -0.3155 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 0.7045 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 -2.0768 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -2.5937 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -1.6981 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -2.6993 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 2.9394 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 2.2001 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 2.7682 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 2.0392 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 2.1382 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 3.0474 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 1.5313 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 1.5778 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -1.4793 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -2.5573 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 0.0482 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -1.6869 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -0.8305 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -0.1493 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -1.8316 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -0.6701 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -2.1578 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -1.6257 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.0862 -0.4056 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 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 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 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 $$$$ XEO00875 Antipyrine -OEChem-04222009323D 26 27 0 1 0 0 0 0 0999 V2000 -0.7476 2.5568 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 0.1996 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -0.8522 -0.0876 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.6144 -0.2849 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 0.0131 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 1.4035 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 1.0522 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -1.9401 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -1.1100 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 1.0486 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 -1.2075 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 0.8655 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 -1.3906 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -0.3540 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3572 1.7548 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -2.1966 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7694 -1.6711 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -2.8444 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 -1.8535 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 -1.6335 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 -0.4944 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 2.0021 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 -2.0261 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 1.6701 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -2.3370 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 -0.4964 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO00876 Arachidonic acid -OEChem-04222009573D 54 53 0 0 0 0 0 0 0999 V2000 -0.0983 -2.0287 2.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -0.4083 1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 1.8540 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 1.6686 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 2.8901 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 0.6476 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 3.0180 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 0.4809 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.5433 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -2.6532 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 2.7406 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 2.2683 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -2.7122 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -2.6193 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -0.5419 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 2.1310 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -1.7173 -2.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.3011 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 0.9839 1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -0.8386 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -0.7298 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -1.5890 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 2.1518 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 0.8889 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 1.3420 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 2.6323 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 3.8715 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 2.6492 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -0.3228 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 0.9686 -1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 3.3545 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 1.4280 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -0.2518 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 0.1297 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8891 -1.5723 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -3.3101 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -3.6131 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.8979 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 2.8632 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 1.3540 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 3.0214 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 -3.6753 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -2.7028 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -3.4353 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7234 0.2868 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -0.1778 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -1.8421 -3.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 3.0190 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -1.0751 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.2852 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 0.9775 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -1.1563 -2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -0.9845 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -1.2895 3.4439 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-04222010023D 79 82 0 0 0 0 0 0 0999 V2000 -7.0275 0.9543 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 0.4357 -3.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1557 1.0062 1.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 2.5676 -2.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.4506 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -0.7776 -0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -0.4773 1.7763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 2.4834 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -2.8788 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 1.0645 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 1.8263 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 0.3158 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 2.3582 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -0.4145 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 2.7991 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.7686 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 3.2032 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.7781 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 2.9926 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 0.0776 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 2.8397 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 -2.9522 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 3.7463 -2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 0.3434 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 1.5569 -1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -2.7906 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 3.1967 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -3.2944 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 2.2979 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -4.3305 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.3935 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5076 0.8079 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 1.6119 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 1.2426 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -4.5245 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -3.5708 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.3481 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -5.0303 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 3.5153 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.7884 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -5.4299 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 3.3902 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -6.6943 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 2.3176 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 2.0902 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -0.1794 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 2.2329 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.6456 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 0.9947 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 3.0497 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 3.6905 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -3.8793 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -3.0518 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 -2.8638 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 3.8991 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 4.7117 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 3.0622 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 -0.5680 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 1.1286 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.6952 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 1.3888 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -3.1953 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 4.1603 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -2.1549 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.7193 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -4.3075 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -5.7158 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -5.5979 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 4.5086 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 0.1816 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 0.1752 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 1.6208 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -5.0632 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 1.2417 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 0.4595 -3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 4.2786 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2218 2.4366 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -7.3287 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -7.1390 -0.2676 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 $$$$ XEO00878 Chrysin -OEChem-04222010033D 29 31 0 0 0 0 0 0 0999 V2000 0.2347 -0.8220 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 1.9557 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.9429 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -2.7696 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 0.6210 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -0.6381 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.2944 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.8082 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.0164 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 0.7486 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 1.5571 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -1.7800 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -1.6570 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.3954 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.8918 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -1.2202 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 0.5981 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -1.5141 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -0.6049 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 2.4272 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 -2.7639 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2982 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 1.8293 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -1.9432 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 1.3035 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -2.4498 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -0.8339 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 2.6733 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -2.5008 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO00879 Coumarin -OEChem-04222009303D 17 18 0 0 0 0 0 0 0999 V2000 -1.0575 1.1268 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3191 0.7644 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -0.7862 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 0.5916 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.2780 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.6630 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 1.4878 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -0.3906 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 -1.1484 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 0.3070 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -2.3478 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -2.7366 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 2.5596 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -0.7758 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 1.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 -1.7966 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO00880 Isatin -OEChem-04222009423D 16 17 0 0 0 0 0 0 0999 V2000 -1.7828 -1.8794 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 0.6739 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 1.4662 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.5534 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 0.8305 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.8198 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 0.5413 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -1.4142 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6236 1.4194 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -0.8333 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 0.5687 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 2.4728 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 -2.4903 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 2.4961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4596 -1.4683 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 0.9926 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ XEO00881 Medazepam -OEChem-04222009353D 34 36 0 1 0 0 0 0 0999 V2000 1.4113 4.0800 0.8740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0228 -1.6314 -0.6907 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3597 -1.8900 1.0708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -2.7055 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.2950 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6899 0.1831 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 -2.3218 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -0.7281 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 0.6556 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -1.9720 -1.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -0.2933 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 1.5281 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7397 1.9977 -0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 2.4319 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 0.5482 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 -0.7335 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2324 0.9551 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 -0.3268 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 0.5175 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 -3.0611 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -3.5481 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -3.2045 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -1.5697 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 0.3615 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9211 -1.9315 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 -1.3024 -2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -2.9890 -2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 1.8694 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 2.6886 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 0.8849 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -1.3843 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3446 1.6074 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0951 -0.6659 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 0.8333 -1.0461 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-04222009433D 32 32 0 0 0 0 0 0 0999 V2000 2.0511 -0.0145 0.7792 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -1.0181 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 1.1601 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -0.8462 0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.4538 2.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 1.3453 0.1817 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2942 -0.6579 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 0.2099 -0.1780 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4190 -0.7166 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 2.1379 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -1.3528 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8729 0.5383 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -1.6665 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -0.1021 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 0.8461 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -1.3585 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 3.1141 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -2.0724 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 2.6489 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 1.6507 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -2.0362 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.5285 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 1.3082 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -2.6460 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 1.8350 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.1221 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 3.8864 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 2.6102 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 3.6006 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -2.4791 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 -1.4033 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 -2.8963 0.0591 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-04222009373D 34 35 0 0 0 0 0 0 0999 V2000 -1.0051 1.4716 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -1.7231 1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 2.2925 -1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -1.1222 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -0.6846 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 0.4245 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 0.4857 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 0.1282 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 0.7953 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 0.2969 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2434 -1.1894 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 1.1778 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -0.9522 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 1.0692 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -1.4288 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 0.5925 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -1.4637 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 0.9036 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5758 -0.6565 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -0.4172 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -0.3367 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 1.3717 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 1.2654 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -0.4706 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -2.0111 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 2.2096 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -2.4034 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 1.1880 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -2.4970 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 1.7229 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -1.2700 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 2.6765 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 -1.9999 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5511 -1.6482 -1.4004 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 $$$$ XEO00884 Thiram -OEChem-04222009383D 24 23 0 0 0 0 0 0 0999 V2000 -0.5071 0.9486 1.1443 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 1.0768 -0.6826 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -1.6303 1.6783 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -1.7689 -1.0998 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 0.1903 -0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 0.1259 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -0.7492 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 1.5958 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -0.8409 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 1.4760 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -0.1963 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -0.2279 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 -1.7699 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 -0.4538 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 -0.7109 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 2.2660 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 1.7172 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 1.8669 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -1.8735 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -0.7752 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -0.5744 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 1.6307 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 1.5692 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 2.2514 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END $$$$ XEO00885 Eugenol -OEChem-04222009343D 24 24 0 0 0 0 0 0 0999 V2000 2.0666 1.4819 0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 -0.9369 -0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 -0.5156 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 -0.3684 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 0.5611 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 0.4237 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -1.7296 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -0.7904 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -1.8670 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2408 0.1086 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 2.3700 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9163 1.2627 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -1.3313 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 0.3063 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.5101 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -2.5758 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -2.8182 -0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.5407 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 2.8354 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 1.8386 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 3.1548 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 -1.8416 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 1.5427 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9234 1.9441 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00886 2-dichlorobenzene -OEChem-04222009423D 12 12 0 0 0 0 0 0 0999 V2000 2.0030 1.6182 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.6175 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.6976 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -0.6972 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 1.3947 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.3950 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.6970 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -0.6978 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 2.4817 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -2.4820 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.2396 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -1.2409 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO00887 Demeton-S-methyl -OEChem-04222009453D 27 26 0 0 0 0 0 0 0999 V2000 0.4457 -0.4714 0.9782 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 0.1101 -0.6386 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -0.3580 -0.1645 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -0.5407 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 1.1427 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -1.3875 -1.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -0.1498 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -0.2056 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -0.0796 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2931 0.1353 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7915 -0.4463 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 2.2509 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.9000 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 0.8357 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 0.5506 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -1.1935 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 -1.0851 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 0.6486 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3598 1.1425 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 -0.5933 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1247 0.0179 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 0.5661 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -1.1643 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -0.6781 1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 2.0268 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 2.5195 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 3.0976 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ XEO00889 Piperonyl butoxide -OEChem-04222009383D 54 55 0 0 0 0 0 0 0999 V2000 4.2715 1.9262 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 0.3615 2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -2.0478 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 -1.5852 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 1.1050 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -0.3234 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -1.2363 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -0.5114 -2.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 0.7744 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -1.3612 -3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 0.9240 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -2.4113 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -1.0619 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 0.0304 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -1.5762 -4.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 1.5631 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -3.1338 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 3.3162 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 -2.6926 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 2.2432 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 2.8364 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 0.0636 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 -1.1284 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9486 3.9254 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 0.4733 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -0.9312 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 1.4881 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -2.3371 -2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -0.8701 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -2.8059 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -3.2340 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -1.7546 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -2.1767 -5.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -0.6210 -4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -2.1020 -4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.3877 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 1.4140 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 -3.9858 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -3.4259 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 4.2146 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 3.5870 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -3.5185 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -2.3826 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 1.9676 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 2.6277 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 1.9614 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.5272 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 0.4132 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 -0.2234 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 -1.9308 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.8297 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 4.2363 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 3.5596 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 4.8049 -1.1854 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 $$$$ XEO00890 2-methyl-4-isothiazolin-3-one -OEChem-04222009483D 12 12 0 0 0 0 0 0 0999 V2000 0.8756 -1.5470 -0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.6623 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 -0.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 0.7615 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -1.1818 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 1.0252 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -0.1149 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 -1.7999 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -0.4004 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 -1.8001 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 2.0210 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9214 -0.1576 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO00893 1-nitropyrene -OEChem-04222009463D 28 31 0 0 0 0 0 0 0999 V2000 -4.6369 -0.1102 -0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3922 -1.9184 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -0.6729 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0676 0.4410 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 -0.1034 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0557 -0.4185 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 1.8436 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 -1.5059 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 0.7562 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 0.1357 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -1.8056 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4333 -2.3420 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 2.6796 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 2.1433 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 2.3669 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 0.2020 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 1.5182 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 -1.1805 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -2.6049 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -3.4239 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 3.7617 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 2.8241 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 3.4426 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0237 -3.1047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 0.8435 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 1.9826 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 -1.5978 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 1 -1 3 1 M END $$$$ XEO00894 2-acetylaminofluorene -OEChem-04222009393D 30 32 0 0 0 0 0 0 0999 V2000 3.9994 -1.6610 -0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 0.6313 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9969 -1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.5281 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 0.7006 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -0.9751 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 0.4253 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -0.5742 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.9014 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 -1.5343 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 1.2817 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 0.6365 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 1.8619 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -0.6708 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 0.7230 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -0.4741 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -0.0545 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 -2.2921 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -2.2930 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -1.5515 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 2.8549 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 -2.6093 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1082 2.3594 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 2.8002 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7019 -1.0795 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3837 1.3747 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 1.5503 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9782 0.5168 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4002 -0.9391 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9651 0.5610 0.8829 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 $$$$ XEO00895 2-amino-3-methylimidazo(4,5-f)quinoline -OEChem-04222009493D 25 27 0 0 0 0 0 0 0999 V2000 -2.4170 0.4008 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -1.5025 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 0.9044 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 -1.5853 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0959 0.7666 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -0.4361 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 -0.3991 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 0.8431 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -0.9647 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 2.0090 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 2.0117 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5416 1.3110 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -1.5857 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -1.5146 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 2.9420 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 2.9758 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 1.1269 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 2.3472 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 1.1237 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 -2.5587 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -2.4119 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -2.5980 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 -1.0883 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -0.1461 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 25 1 0 0 0 0 M END $$$$ XEO00896 2-naphthylamine -OEChem-04222009423D 20 21 0 0 0 0 0 0 0999 V2000 -3.4781 -0.7498 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 -0.6243 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 0.7743 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -1.1154 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 1.6405 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 -0.2402 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 -1.4905 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 1.2654 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 1.1351 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -0.9852 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 0.3901 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -2.1899 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 2.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 -2.5692 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 2.3367 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 1.8269 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -1.6660 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 0.7828 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -0.1162 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6341 -1.7490 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00897 Benz(a)anthracenes -OEChem-04222009393D 41 42 0 0 0 0 0 0 0999 V2000 -1.5689 -1.8967 0.0187 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 -1.8631 -0.1533 Si 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -2.1602 -0.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 -0.0121 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 0.0249 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 -2.6616 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -2.6183 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -2.6178 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 -2.5694 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 0.6548 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 0.6280 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 0.6398 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 0.7437 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 2.0405 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 2.0161 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 2.0255 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 2.1318 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 2.7258 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 2.7681 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -3.7503 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -2.2964 2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -2.4272 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -2.3259 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -2.2810 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -3.7111 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -2.2169 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -3.7028 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1363 -2.4190 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -2.1656 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -2.3244 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -3.6585 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 0.1474 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 0.0727 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.1222 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 0.2685 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 2.5864 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 2.5122 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7177 2.5597 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 2.7175 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 3.8049 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 3.8490 -0.0484 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-04222009323D 32 36 0 0 0 0 0 0 0999 V2000 0.3029 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.0550 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 0.8505 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -1.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 2.1658 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -2.5939 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.4294 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 -2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 1.6377 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -0.7305 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 1.5235 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 -1.1413 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 0.5854 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 1.1802 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -2.8706 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 3.0302 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -3.6322 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 3.4656 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -3.1639 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 2.6582 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -1.5373 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 2.5851 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -2.1832 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 0.7911 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 1.9595 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 -0.4267 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-04222009313D 37 41 0 0 0 0 0 0 0999 V2000 -1.0064 1.1677 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 0.0611 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 2.4236 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 0.4158 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 1.9042 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 1.0151 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -1.2482 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -0.2992 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 -0.5733 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 -1.4109 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.4389 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 -2.2579 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 2.1347 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6973 -1.9156 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 0.7250 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 -0.2343 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 1.9906 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 -1.6841 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 0.6204 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -1.7743 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 -0.6213 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 3.0244 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 3.0260 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 2.2447 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8352 2.2459 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 -2.4303 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -3.3061 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 3.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -2.7153 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 2.8896 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8126 0.3427 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 0.3510 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1844 -1.1316 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 -2.6234 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 1.5143 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -2.7488 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -0.6855 -0.0013 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 $$$$ XEO00900 Methylphosphonic difluoride -OEChem-04222009513D 8 7 0 0 0 0 0 0 0999 V2000 0.0379 0.0000 0.0172 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -1.2828 -0.7072 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 1.2830 -0.7072 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.0002 1.4354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -0.0003 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1509 0.8890 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -0.0004 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 -0.8899 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO00901 Arachidoyl-coenzyme A M END $$$$ XEO00902 Lauroyl-coenzyme A M END $$$$ XEO00903 Enzacamene -OEChem-04222010063D 41 43 0 1 0 0 0 0 0999 V2000 -2.3064 2.3276 -0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -1.1475 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 0.1285 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9357 -0.7237 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8570 0.1219 1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -0.4788 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 0.6491 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 1.2142 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -1.2974 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -2.4778 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 0.2998 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 1.2485 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 0.6926 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 0.9551 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.0784 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 0.4302 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -0.6034 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -0.3492 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 -0.9112 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -1.4299 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -0.4965 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9188 1.1295 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 0.2057 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 -1.4138 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -0.3937 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -2.0976 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -1.5575 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -2.7014 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -3.3037 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 -2.4960 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.3523 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 -0.5273 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 1.2295 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 2.2472 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 1.5609 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -0.2830 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 0.6367 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.2079 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -1.1127 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 -1.8606 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -0.2065 -0.0984 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 $$$$ XEO00904 Pentabromophenol -OEChem-04222009453D 13 13 0 0 0 0 0 0 0999 V2000 -2.8235 -1.7578 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -1.7596 -0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 3.2876 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 1.6068 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 1.6087 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -2.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -0.7291 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 0.6651 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.3629 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -3.1044 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END $$$$ XEO00905 Cylindrospermopsin -OEChem-04222010133D 49 52 0 1 0 0 0 0 0999 V2000 5.1986 -1.6835 0.3783 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 -0.3578 0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 -2.2548 -1.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 -1.9251 1.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -2.7991 0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 -1.3671 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 -1.5990 2.5506 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6512 1.2605 -0.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 0.9667 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 2.8157 0.5361 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 0.9409 -0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -1.1934 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 -0.1675 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 1.7965 0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4126 -0.3765 -0.4703 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4588 1.7859 -0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8550 0.3315 -0.6869 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6775 -0.4060 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -0.8079 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 3.1653 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 1.5179 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -0.4929 -0.4904 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6185 2.5459 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -0.8639 -1.3088 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6067 -0.5676 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5488 0.2584 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -1.0302 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7769 0.5072 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 1.4197 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -1.0389 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 2.2890 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 0.3587 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -1.4447 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 0.0821 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -0.2758 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 -1.8778 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 3.6280 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 3.8608 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -1.0789 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 3.4865 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 2.1186 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 3.5974 0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 2.5168 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -0.3287 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -2.4840 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.8245 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 0.7634 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 -2.6992 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6661 -0.0211 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 17 1 0 0 0 0 3 24 1 0 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 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 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 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 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 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-04222010063D 87 87 0 1 0 0 0 0 0999 V2000 2.7510 -1.8657 0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 1.5498 -2.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0289 -2.3142 -0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7698 -0.7024 2.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7299 0.7630 0.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -3.0641 -2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -0.5625 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3250 0.5204 0.7727 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9385 -0.5364 -1.5785 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3137 0.6109 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 0.7867 -2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 0.3873 1.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -1.6333 -2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 1.1376 -3.1914 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7784 0.8659 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 1.8634 -4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 1.8267 -2.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 2.2300 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.0812 1.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 1.7746 -2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 2.7393 1.9953 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1017 -3.3139 1.2665 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2252 -2.0307 0.4338 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0112 3.5298 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 2.5378 -1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 1.0012 -3.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 2.7030 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 1.9638 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 0.6912 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 0.0734 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 -1.3373 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 3.7065 3.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -4.3104 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -0.0707 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -3.9666 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2218 0.0326 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -3.8015 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -3.0279 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8433 -0.6759 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 -0.3651 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3728 1.4933 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 -0.7485 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 1.4123 2.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -0.3100 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -0.5430 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 1.2191 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 0.3979 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -1.6259 -3.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 -2.6281 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.4925 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 0.1760 -3.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -2.0952 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 1.2983 -5.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 1.9990 -5.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 2.8538 -4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 2.4852 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 2.2644 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1465 2.5345 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 2.9894 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 -1.0231 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 2.0838 2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -3.0395 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -1.3433 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 4.3496 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 4.0051 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 2.9889 -1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 0.2609 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 0.4620 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.6702 -3.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 2.2621 0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7417 2.5212 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -1.9051 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 3.1696 4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 4.2372 3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 4.4574 2.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -3.9195 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -5.2509 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -4.5472 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3078 -4.5891 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 0.4121 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 -0.6464 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9263 0.8075 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -4.2887 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2049 -1.4920 2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8129 -1.1023 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0055 0.0167 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7468 -0.6430 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 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 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 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 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 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 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 22 62 1 0 0 0 0 23 31 1 0 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 $$$$ XEO00908 Synephrine -OEChem-04222009423D 25 25 0 1 0 0 0 0 0999 V2000 -1.5330 2.3573 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -0.8716 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -1.1713 0.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.0957 0.3086 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4828 0.1224 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.5759 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.4080 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.2569 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0517 -0.0786 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -0.2299 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.3975 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 -2.0672 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 1.2886 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -0.0022 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 0.5785 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 0.6515 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.3911 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -1.0382 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -0.2047 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -0.4742 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 2.6791 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -1.6664 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -3.0303 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 -2.2577 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 -0.9237 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00909 Cloflucarban -OEChem-04222009433D 31 32 0 0 0 0 0 0 0999 V2000 5.4827 1.9704 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.0269 0.2653 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -2.3864 -0.0022 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -0.9031 -1.0846 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 -0.8906 1.0899 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 1.4347 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -0.4415 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 -0.7285 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 0.1186 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -0.1457 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -0.7067 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 1.5051 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 1.2407 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 2.0662 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.4904 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -1.0649 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.2170 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 -1.5671 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 0.8144 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 -1.3323 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4399 1.0491 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 -0.0243 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -1.7864 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 2.2110 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -1.4580 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 3.1484 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -1.7074 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 -2.5897 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 1.6977 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5288 -2.1784 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8044 2.0734 -0.0025 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-04222009443D 48 49 0 1 0 0 0 0 0999 V2000 0.3574 0.2608 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -1.0632 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 -2.3033 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.1291 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -0.2115 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9326 -0.1027 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3787 2.0712 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 1.8108 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -0.8370 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -0.3732 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -0.6622 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 0.0870 -0.8148 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6336 -1.3893 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 0.2499 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -1.3721 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 0.8420 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 0.0658 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 -1.3208 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 2.3324 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 0.3795 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 0.5800 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 -0.1733 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -0.4410 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -0.4461 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.5607 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 2.7277 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 2.7022 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 2.5820 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 2.3002 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 1.1315 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -1.5368 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.4430 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 -0.6733 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 -2.0147 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1246 -2.0398 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 -0.3199 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8963 1.0205 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 0.7599 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -1.7288 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -2.0499 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 2.7438 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 2.7767 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 2.6494 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 1.2962 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -0.4066 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 1.4020 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 0.0307 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2726 -1.0010 0.9258 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-04222009503D 78 81 0 1 0 0 0 0 0999 V2000 7.4457 1.2059 0.1526 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4849 0.4766 -0.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9463 1.0041 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1476 2.6256 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3687 0.4753 1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -1.2223 0.0901 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2146 -0.3181 1.0376 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2899 -0.6052 1.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8218 -0.4292 -0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4515 -0.7124 0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5581 -0.9304 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -0.7529 -0.5401 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9556 -0.4262 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -1.1723 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 -0.5586 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 0.3320 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -1.5613 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8921 -2.7355 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -0.1137 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -0.1710 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 0.3732 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -2.2783 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -0.0369 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 -0.1635 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9882 -0.9626 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 0.5695 -0.8213 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5206 -1.7359 -1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 0.4621 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6049 1.0275 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 2.4301 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 3.4381 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8696 2.4666 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 0.7267 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -1.6329 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 0.6420 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 0.2955 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 0.1112 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -1.5558 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.3067 2.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 0.4527 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 -0.8547 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 -2.2501 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8786 -1.4225 2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 0.3281 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6603 1.3570 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 0.0089 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 -2.5586 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -3.0023 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -3.0737 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -3.3442 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.8631 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.7332 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 0.8342 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -2.7770 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -2.5183 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -2.7475 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 0.5694 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -1.0345 0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -1.1876 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 0.3186 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7767 -1.6246 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1028 -0.9724 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 1.6284 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -2.5241 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4848 -2.0666 -2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 -0.8055 -2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 1.1252 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 0.4541 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6421 1.0563 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4016 0.3444 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9064 2.7198 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1933 4.4572 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 3.2830 -0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8526 3.3874 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8588 2.3412 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2422 3.4315 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5093 1.6848 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 0.0894 -0.7544 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 26 1 0 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 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 15 1 0 0 0 0 10 17 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 19 1 0 0 0 0 12 20 1 0 0 0 0 12 22 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 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 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 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-04222009513D 52 55 0 1 0 0 0 0 0999 V2000 6.6235 0.5900 0.2397 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5952 0.5099 0.8847 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 0.8464 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 1.7058 1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 -0.7172 0.7962 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0191 0.9099 -1.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 0.0757 -0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1830 0.2292 0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1456 -0.3895 1.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 1.9433 1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 0.3122 0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9642 -1.0170 -0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4568 -1.0155 -0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1915 0.1146 -0.9356 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0947 -0.0331 -0.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0306 1.4321 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -2.0736 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 1.4824 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2536 -1.4785 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -2.3496 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 0.6780 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 0.1145 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -2.3287 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -1.0590 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 1.2475 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 -1.0536 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 1.2363 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5294 0.0875 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1057 -1.1545 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -0.8282 0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 -0.1236 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 -0.0101 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 1.2755 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 2.4044 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -3.0357 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.2430 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 1.8613 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 2.2258 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 -1.5295 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -2.0603 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -3.1855 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -2.5337 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 1.6290 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 0.7957 1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -0.0743 2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -2.4447 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1722 -3.1912 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 2.1618 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 -1.9533 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4271 2.1301 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 2.6185 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5391 0.5706 -0.2239 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 3 15 1 0 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 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 18 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-04222009493D 34 38 0 0 0 0 0 0 0999 V2000 -3.4265 -2.3336 -0.0012 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5060 -3.3970 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 -2.3475 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6107 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 0.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 1.3652 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -1.0896 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 1.3295 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 0.1002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 -1.1104 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -1.0911 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 2.5511 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -2.2975 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 2.5364 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 -2.3088 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 1.3020 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -1.1100 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.5089 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6218 0.0468 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 0.0893 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 2.4423 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 1.2099 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 3.5294 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 -3.3318 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 3.4858 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -3.2633 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 2.2271 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 -2.0458 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 3.5029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3443 -0.7460 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 0.0786 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3378 3.3567 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 1.1607 0.0010 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 $$$$ XEO00917 Polychlorinated dibenzodioxin -OEChem-04222009453D 22 24 0 0 0 0 0 0 0999 V2000 5.0379 1.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 -1.6174 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 1.6176 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -1.6174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.4269 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4269 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 0.6971 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.6971 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 0.6970 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.6970 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.3984 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -1.3984 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.3984 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.3985 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.6980 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.6980 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 2.4859 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -2.4858 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.4858 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -2.4859 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END $$$$ XEO00920 Perfluorohexanoic acid -OEChem-04222009513D 20 19 0 0 0 0 0 0 0999 V2000 0.9399 -0.1644 -2.1131 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -1.5971 -1.1699 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 1.8564 -0.6133 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 0.7793 -1.7870 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -1.7949 -0.3548 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -1.1893 1.2483 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 0.6020 1.6672 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 1.6970 0.5886 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 1.4471 0.9275 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 0.0013 1.3656 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.7653 -0.6562 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -0.4344 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -1.7361 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 -0.4468 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 0.6761 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.7493 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 0.5713 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 0.3720 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 -0.6556 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 -1.2389 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END $$$$ XEO00921 Perfluorooctane sulfonic acid -OEChem-04222009523D 30 29 0 0 0 0 0 0 0999 V2000 4.0648 -0.7532 -0.1711 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -1.6952 -0.7284 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -1.5705 0.7752 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 0.6514 -1.8617 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -0.8909 -1.7402 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 0.7402 1.7189 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -0.8886 1.7439 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.6088 -1.3767 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 1.8949 0.3098 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 1.5579 1.3769 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 1.9120 -0.3685 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -0.1781 1.6239 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 1.4559 1.1071 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -0.1642 -1.6914 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 1.3767 -0.9589 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.2286 1.1402 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -1.7562 0.4834 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 -1.1642 -0.8158 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.8385 1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -0.1260 -1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -2.0318 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -0.8157 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -0.0192 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -0.0084 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 0.9436 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 0.9259 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.4199 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 0.3439 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 -0.7020 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 -1.2890 1.8846 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 $$$$ XEO00925 BDE-99 -OEChem-04222009483D 23 24 0 0 0 0 0 0 0999 V2000 -1.5868 -3.3411 0.0178 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 0.5397 -2.9623 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 3.1407 -0.1286 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.9320 1.1261 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 0.9799 1.7673 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -1.0206 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -0.5783 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.5583 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -1.4751 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 0.7835 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 0.1636 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -0.8213 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 1.2618 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.9968 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 0.3718 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.6223 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -0.3627 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.3591 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 1.4743 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -1.3902 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -1.6939 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 1.1854 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.5782 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ XEO00926 Tetrabromobisphenol A -OEChem-04222009413D 33 34 0 0 0 0 0 0 0999 V2000 4.7085 2.1592 0.2570 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.1470 0.3358 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -2.7403 -2.0228 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 2.6437 -2.1569 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -0.3742 -1.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 0.3028 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.0359 1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -0.0725 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 0.1099 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 1.2971 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 -1.1725 2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -1.1534 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 1.1469 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 0.9073 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -0.8680 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 0.8059 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 -0.8021 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -1.2549 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 1.2129 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -0.2752 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 0.2384 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 1.2961 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 2.2431 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 1.3092 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.1794 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.1116 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -2.1458 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -1.9183 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 1.8990 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.7604 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -1.6931 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 0.3904 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2381 -0.4522 -1.3277 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 $$$$ XEO00927 Perfluorododecanoic acid M END $$$$ XEO00928 2-heptanone -OEChem-04222009423D 22 21 0 0 0 0 0 0 0999 V2000 -2.2820 -1.2917 0.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 0.4676 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.2792 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -0.5060 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 0.6658 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 0.2300 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 -0.0617 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 0.7753 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 1.1001 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 1.1319 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.9383 -0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -0.9292 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -1.1541 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 -1.1544 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 1.2741 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 1.3360 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 0.8615 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9704 -0.4849 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 0.8654 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 1.3739 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 1.4256 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 0.1256 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 M END $$$$ XEO00929 4-propylphenol -OEChem-04222009453D 22 22 0 0 0 0 0 0 0999 V2000 3.6035 0.0089 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -0.0108 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -0.0107 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4736 -0.0056 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.2047 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -1.2113 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 0.0186 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 1.2092 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2066 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.0036 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 0.8616 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.8858 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -0.9012 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.8590 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 2.1508 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -2.1609 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 0.9178 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 -0.8565 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 0.0167 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 2.1588 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -2.1490 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 0.9304 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO00930 Butylparaben -OEChem-04222009423D 28 28 0 0 0 0 0 0 0999 V2000 1.2263 0.1186 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 2.2559 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 -1.2431 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -0.5976 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -0.1661 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 0.5840 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 -1.3421 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 0.4513 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 1.0629 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 1.2097 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.8559 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 0.6359 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -1.4296 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -0.6838 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -1.3493 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.0874 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 0.5961 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 0.2881 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 1.3266 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 1.0518 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 -1.7969 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -2.1112 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0105 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 2.2369 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -1.4532 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 1.2217 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -2.4575 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -2.1594 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ XEO00931 Diacetyl -OEChem-04222009303D 12 11 0 0 0 0 0 0 0999 V2000 1.3283 1.1606 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 1.1605 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7572 0.0780 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 0.0779 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.2385 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 -1.2385 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.8043 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -1.0595 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -1.8054 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 -1.8044 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 -1.0597 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -1.8054 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END $$$$ XEO00932 Heptylparaben -OEChem-04222009453D 37 37 0 0 0 0 0 0 0999 V2000 -0.3214 -0.3783 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 -2.4194 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 1.6863 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 0.5642 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -0.5246 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 0.0182 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 0.0721 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 1.0975 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -0.9978 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4014 0.4959 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -1.2080 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -0.4416 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 -1.0578 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 0.8635 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -0.3374 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 1.5839 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 0.9833 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3666 1.2854 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 1.1171 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5516 -1.0671 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -1.2509 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0556 -0.7351 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 -0.4981 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 0.6021 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8908 0.8259 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9279 1.8271 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 1.6390 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 -1.5116 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 -1.7309 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6090 -0.0311 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1517 1.2837 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5173 -0.2125 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 -2.0841 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 1.3494 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 -0.8102 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 2.6112 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 2.5808 0.1666 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 $$$$ XEO00933 Indigo carmine M END $$$$ XEO00934 Ethoxyquin -OEChem-04222009343D 35 36 0 0 0 0 0 0 0999 V2000 3.3821 -0.3637 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 1.2989 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 0.4033 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6435 -1.0522 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 0.8542 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -1.5048 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -0.5199 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 0.7059 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 0.6933 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -0.9115 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 1.7956 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -2.9758 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 0.0378 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 1.3916 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 0.4929 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 -0.3456 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 2.2991 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -1.7751 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.0839 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 1.7552 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 0.5253 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 1.7423 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 0.0708 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 0.5032 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -1.9627 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.8603 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -3.5789 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -3.2532 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -3.2612 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 2.1647 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 1.0293 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 1.2138 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 0.2816 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -0.9071 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -1.0812 -1.3841 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-04222009533D 60 65 0 0 0 0 0 0 0999 V2000 -7.0401 0.2155 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 0.2155 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -3.4616 -0.9318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -3.4616 0.9317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 2.3659 0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 2.3658 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 1.0157 0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 1.0157 -0.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -3.2125 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -3.2125 1.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 3.5619 1.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2218 3.5619 -1.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -1.2029 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -1.2029 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 0.1034 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 0.1033 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -1.0010 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 -1.0010 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 0.0535 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 0.0536 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -2.2592 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4042 -2.2592 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 1.2740 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.2741 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -2.2343 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 -2.2343 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 1.3248 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 1.3249 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -0.9444 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -0.9444 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 0.2214 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 0.2214 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 2.5418 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7374 2.5417 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7511 1.3603 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7511 1.3602 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1969 2.4841 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1970 2.4842 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2232 1.2342 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2233 1.2342 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -3.4407 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -3.4407 2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 -1.7983 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 -1.7983 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7822 3.3637 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7822 3.3637 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 2.1336 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.2969 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6336 0.4179 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7642 2.1498 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4194 1.0166 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7642 2.1499 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 0.4179 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4194 1.0167 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -4.4070 -2.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -3.3048 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -2.6633 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -3.3049 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2667 -2.6633 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -4.4070 2.5474 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-04222009533D 50 54 0 1 0 0 0 0 0999 V2000 4.1809 -1.9994 1.8045 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 -1.6600 0.0222 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 0.1257 0.4782 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 -2.3524 -2.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -3.2437 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 2.0704 -1.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -1.2953 2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 2.2471 -0.5757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 0.8890 1.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -0.0050 -0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 0.7542 -1.7177 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.2639 0.6279 1.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -1.5879 -1.3619 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6924 -0.2453 -1.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0247 -1.1517 0.0011 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1927 -2.2841 -0.6096 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1467 -1.0973 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 1.1998 0.6423 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4772 1.1790 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -0.6366 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 0.2617 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 2.0652 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 -1.8061 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 2.6215 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 0.9307 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 1.2687 2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -1.1293 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 0.2304 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 3.1265 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 0.8960 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 -0.2836 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 -2.8357 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -2.4945 -3.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 -3.5866 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 2.2763 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 2.8360 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4319 2.1448 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -2.8646 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 3.3154 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3612 3.0087 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 2.6778 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 2.2814 2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 0.7170 3.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 1.2967 3.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7242 3.3460 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 2.7267 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 4.0661 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4527 1.4485 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -0.1224 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 1.3992 0.9079 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 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 16 1 0 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 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 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 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 $$$$ XEO00937 2,4,5-trichlorophenol -OEChem-04222009423D 13 13 0 0 0 0 0 0 0999 V2000 -2.7952 -1.4198 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 1.4933 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -1.7382 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 1.5481 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 -1.3734 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -0.7413 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 2.4990 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -2.4599 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 0.9563 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO00938 Azoxystrobin -OEChem-04222010013D 47 49 0 0 0 0 0 0 0999 V2000 -1.4271 0.2138 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -0.1857 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -0.0882 1.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -1.5619 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1005 -2.3148 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 -0.2840 -1.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -0.4881 -0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 3.0554 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 0.6062 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 1.0402 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 -0.7779 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2888 1.4578 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 2.3558 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 2.7734 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 3.2225 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -0.0206 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 -1.1781 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 -1.7508 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 0.0292 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.2160 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -0.4355 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.6013 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 -1.7474 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4344 0.3204 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -2.0285 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 -0.9946 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.5062 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 -0.3239 3.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 -2.7305 -2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 1.9568 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 1.1222 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 2.7260 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 3.4485 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 4.2475 -1.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -2.7783 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 0.2458 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -2.5560 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 1.1148 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 -3.0523 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8435 -1.2136 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -0.7232 -2.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -1.0356 3.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 0.6256 3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6917 -0.6919 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 -3.5434 -2.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 -3.0483 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 -2.4982 -3.3818 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-04222009473D 39 40 0 0 0 0 0 0 0999 V2000 0.1415 2.1466 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 2.2186 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -0.0457 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -0.0871 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 1.0386 -0.8832 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -1.4078 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 0.9218 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 2.4779 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 2.1967 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -1.4005 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 1.3247 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 -2.1848 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -0.1747 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 1.1395 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9893 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -3.5877 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 1.6573 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -3.3863 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -4.1755 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 0.9238 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 2.3938 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 2.6732 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 3.3904 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 2.0100 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 3.0682 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 0.4171 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 1.1038 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 0.1611 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -1.3980 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -4.2072 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 1.8534 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 0.8206 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 2.5408 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.8610 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -5.2579 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 1.8341 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 3.4666 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9544 1.9680 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 1.9336 1.1959 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 $$$$ XEO00940 Captafol -OEChem-04222009463D 27 28 0 1 0 0 0 0 0999 V2000 2.4320 -1.7760 1.0328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -0.7914 -1.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 1.0902 1.7243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 2.2642 -0.7039 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -0.6732 -1.4678 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 1.8853 -0.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 -2.6367 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0605 -0.4268 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 0.6270 0.8037 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0064 -0.8606 0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8190 1.6046 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -1.1793 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 0.8189 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -1.4543 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 1.1531 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1456 -0.0865 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -0.4764 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 0.9178 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 0.7890 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 -1.2770 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 2.5818 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 1.7658 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -2.0701 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -1.4539 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 1.8818 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 -0.3264 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 1.1021 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00941 Captan -OEChem-04222009433D 24 25 0 1 0 0 0 0 0999 V2000 4.6981 0.2247 -0.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 1.7181 0.8296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -1.1629 1.2097 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.1334 -1.3203 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 2.1104 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -2.4390 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -0.1546 -0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 0.5631 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5060 -0.9485 0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6796 1.3603 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -1.3580 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 0.9790 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -1.3103 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 0.8006 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.4098 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 0.1604 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 0.7377 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -1.4606 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 2.3984 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 1.3963 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -2.3393 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.5022 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 1.4193 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -0.7347 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END $$$$ XEO00942 Cyproconazole -OEChem-04222009523D 38 40 0 1 0 0 0 0 0999 V2000 -0.1970 -4.9499 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 1.5235 1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 1.2123 -0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 0.1160 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 1.1496 0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 1.0710 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 1.4927 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 0.0857 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 1.5962 -0.4088 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3307 1.0503 0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8081 3.1323 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 1.6296 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -0.4854 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -1.1236 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 -1.1523 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -2.5180 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 -2.5467 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 1.8280 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -3.2296 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 0.1181 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 0.9997 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 2.0949 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 1.6525 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -0.6970 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -0.2136 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 1.2695 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 3.5626 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 3.5691 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 3.4807 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 2.7226 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.3798 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 2.4813 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -0.5872 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.6564 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -3.0369 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -3.0884 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 2.7330 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.6567 -0.4661 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-04222009523D 32 34 0 0 0 0 0 0 0999 V2000 0.6674 0.2536 0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -2.0412 -0.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -1.3717 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 1.9531 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 2.6634 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 3.0391 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.5385 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 -0.3991 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -1.6858 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -1.0373 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -2.7694 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -0.6103 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -1.2070 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.7396 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 -0.4540 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.4927 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 0.8958 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 2.2096 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 2.1631 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 3.3570 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 3.9847 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.7787 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -0.1481 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -2.5393 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -2.8818 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -3.7297 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -2.3740 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 -2.2578 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 1.2340 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 -0.9187 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 2.5414 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4138 1.4815 0.1140 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-04222009483D 33 34 0 1 0 0 0 0 0999 V2000 -1.4105 -0.3032 -2.7265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 -0.8460 0.5899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.0669 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -1.1647 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -1.3973 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -0.1873 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1322 -1.3023 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -0.3508 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.4124 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -0.4424 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.4821 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -1.6987 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 2.1482 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -0.5656 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -0.5955 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -0.6571 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -0.6396 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 3.4237 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 4.4063 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -0.1672 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -1.3111 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.2889 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.3839 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 0.0392 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.2909 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 2.1387 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 2.1130 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -0.6138 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -0.6625 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 -0.2451 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 3.5536 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 5.3113 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 4.3277 -1.3363 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-04222010013D 36 39 0 1 0 0 0 0 0999 V2000 -2.4998 -1.1408 2.5428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 4.5920 -0.1098 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -1.7282 -1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -1.2158 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.1177 0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -1.2325 -0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -1.0184 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8203 -1.8371 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5788 -1.5887 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 0.4692 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -1.2213 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 1.2230 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 1.1082 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 -0.8699 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 -0.9839 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 2.6157 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 2.5008 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -1.8805 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -0.2926 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 -0.4065 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 3.2546 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -0.0610 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -0.1684 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -2.8007 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -2.6864 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -1.2748 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.7404 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 0.5425 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -1.2492 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 3.2027 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 2.9987 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -2.7960 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 -0.0174 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -0.2273 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 0.3882 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 0.5943 0.0813 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-04222009483D 34 36 0 1 0 0 0 0 0999 V2000 0.8804 2.5939 1.5872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 -0.6297 -0.7865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 0.0518 2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -3.1365 -1.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -2.6216 0.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -0.0751 0.5812 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1550 -0.2136 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 1.2514 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.3067 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.3739 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -0.9301 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 2.4422 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.1008 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -2.0682 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -1.5692 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 0.2447 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -1.0591 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 3.6023 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 2.2609 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.4718 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 3.5116 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -3.3520 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 0.9157 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -1.4138 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 0.1744 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 0.5322 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -1.9003 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -0.9796 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 0.7028 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -1.6233 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 4.5846 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 2.1920 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 4.4147 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -4.2034 -0.6475 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 $$$$ XEO00947 Fludioxonil -OEChem-04222009523D 24 26 0 0 0 0 0 0 0999 V2000 -3.0065 1.9715 -1.0151 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 2.0730 1.1397 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 1.2069 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 0.0637 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 0.7801 -1.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 0.1995 2.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -0.8347 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.1462 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -0.1569 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -0.7985 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -2.2290 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 1.3170 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 -2.1742 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 0.3272 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 0.1366 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -2.8947 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 0.9017 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 0.2570 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -2.8216 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -2.6839 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.0509 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -3.9799 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 1.3858 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 1.1138 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 6 18 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$ XEO00948 Flusilazole -OEChem-04222009523D 37 39 0 0 0 0 0 0 0999 V2000 -0.0687 -0.7892 -0.5772 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 4.7421 0.4146 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 -0.2514 0.5212 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -2.0811 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7313 -2.9211 -0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -1.6705 0.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 -2.0369 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5781 0.9313 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 -0.6175 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -1.3554 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 1.5182 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 0.2690 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 1.6317 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 -1.3863 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 2.8055 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 0.3940 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 2.9189 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 -1.2612 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 -1.3408 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 3.5058 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -0.3712 0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -2.6341 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -1.7795 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 -3.0498 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -2.3525 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 -0.6712 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -1.4012 -2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 0.9948 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 0.8734 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 1.2046 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 -2.0886 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 3.2626 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 1.0866 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 3.4647 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 -1.8569 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -0.6013 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 -3.1429 -0.8200 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-04222009493D 39 40 0 0 0 0 0 0 0999 V2000 -3.4177 -1.9366 -2.0723 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 0.0431 -2.4002 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.4792 -1.4118 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -0.2270 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 2.1301 -0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 0.4732 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 -1.5856 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.4548 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 0.8738 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 0.5087 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 -0.5303 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 0.1132 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 1.0925 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 -1.7911 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -2.4996 1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 2.0179 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 1.6587 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 0.8452 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -1.1248 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 2.4133 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -0.9665 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 0.2506 2.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -0.7343 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.8373 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.7756 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.3744 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 -2.8245 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 -1.1266 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8659 -1.5438 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 -3.5528 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -2.3437 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 -2.2848 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.6535 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 1.9713 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 1.6118 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8603 -1.8937 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 3.3084 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5775 0.5546 3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7408 -1.1970 1.9790 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-04222010093D 39 41 0 0 0 0 0 0 0999 V2000 5.1045 0.6784 1.1006 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 0.6746 -1.0764 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -1.9006 2.3737 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 -1.8709 -2.3615 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 -3.1036 0.0074 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 1.7884 0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 0.8318 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -2.8127 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 -2.2776 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 1.8651 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 1.9687 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -0.5298 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 0.5734 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -0.9136 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 0.8268 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 -1.7402 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 3.0181 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 3.2253 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 -0.0400 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -0.0549 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 4.2745 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0229 -0.1477 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 4.3781 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -4.2226 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3422 -1.2967 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -1.2819 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -1.9103 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -0.0533 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -1.8968 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6171 2.9574 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3114 3.4173 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 0.4355 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 0.4089 2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 -0.7928 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 5.1723 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 5.3576 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 -4.6580 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -4.6571 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -4.3905 -0.0232 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 $$$$ XEO00951 Hexachlorobenzene -OEChem-04222009433D 12 12 0 0 0 0 0 0 0999 V2000 -3.0722 0.6434 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 2.9821 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -2.3383 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 2.3381 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -2.9820 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 -0.6436 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 0.2859 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 1.3253 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -1.0394 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -1.3252 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -0.2858 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ XEO00952 Hexaconazole -OEChem-04222009513D 37 38 0 1 0 0 0 0 0999 V2000 1.9326 0.1530 -2.8787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 0.9505 1.8043 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -1.1486 -2.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 1.6030 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 1.3503 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.0841 1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -0.4659 -1.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4452 -1.4274 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 0.8005 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 -2.7246 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 -0.1017 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -3.5640 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 0.1843 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.0760 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -4.8305 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 0.5123 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 0.2518 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 2.6221 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 0.5460 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 2.2807 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -1.7170 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -0.9486 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.5329 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 1.4695 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -3.3091 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -2.5413 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -3.8334 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 -2.9783 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -1.3319 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -0.2596 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -4.5927 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -5.4171 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -5.4548 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 0.7421 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 0.2821 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 2.9897 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 2.3755 1.8950 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 $$$$ XEO00953 Mancozeb M END $$$$ XEO00954 Polyhexamethyleneguanidine -OEChem-04222010093D 33 32 0 0 0 0 0 0 0999 V2000 1.1053 1.2170 -0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 0.5521 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 2.8141 -0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -0.0209 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.0811 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -1.3869 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -0.2538 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.3857 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 0.9468 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3803 -1.3064 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 1.4804 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -2.5754 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 0.6893 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 0.3730 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.7989 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -0.4319 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -2.1074 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 -1.7633 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 -0.6289 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4584 0.0708 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5675 -1.0244 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -1.7222 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 1.7257 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8313 1.3379 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 1.9903 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -0.6136 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 -2.2913 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.9655 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -2.9813 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -2.2902 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0435 -3.3712 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 3.1928 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 3.4664 -0.4748 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-04222009523D 39 40 0 0 0 0 0 0 0999 V2000 -1.6479 2.0561 -1.4086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 -2.3071 1.7695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 0.0010 -0.5907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -0.1562 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 0.4082 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 0.8905 0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -1.1488 -0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -3.2784 -0.8692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 2.3354 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.4295 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 2.8491 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.5827 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 0.1019 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 4.3620 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -0.1184 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.5462 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -2.2349 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 0.8700 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -1.0702 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -2.8555 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 0.9070 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -1.0333 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 -0.0448 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 2.6115 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 2.8294 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 0.9781 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -0.6328 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 2.3791 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 2.5515 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 0.2050 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 1.6365 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 4.8623 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 4.6868 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 4.6899 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -0.8802 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -2.2035 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 -3.5063 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.6769 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -1.7750 0.9760 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-04222009483D 39 41 0 1 0 0 0 0 0999 V2000 1.2260 -1.4973 -1.8895 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 0.0060 -0.1679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -0.7597 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 0.8043 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.7470 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 2.6064 0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 1.5529 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.4694 0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0227 -1.3151 1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3355 -0.0901 1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 -2.2212 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 1.5699 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 0.3302 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 -3.4652 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -0.5357 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 1.0953 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -4.3604 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -0.6361 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 0.9948 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 1.1228 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 0.1292 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 2.4525 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -1.8698 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 0.3571 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.2924 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -1.6784 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -2.5264 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 1.3456 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 2.5418 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -4.0352 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -3.1740 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 1.7876 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -4.7014 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -3.8301 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 -5.2429 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -1.3107 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 1.5992 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 0.3874 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 3.0131 0.5645 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-04222009523D 43 44 0 1 0 0 0 0 0999 V2000 6.3174 0.6850 0.5291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -0.6915 1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 1.5669 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 2.2982 -0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 3.5196 0.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.8617 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -2.3697 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -0.5789 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4446 0.1482 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.4787 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -3.3342 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -2.9042 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.6665 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -0.3264 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 2.2795 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.9893 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.3363 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 3.4830 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.3033 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -1.0224 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 0.2975 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -1.2230 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 0.4238 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 0.0725 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 -0.0613 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -2.0043 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -3.5316 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -2.0496 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -3.2018 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -4.3737 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -3.2609 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -2.9960 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 -2.2431 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 -3.8987 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 0.0199 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -1.6535 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -1.2700 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 1.8753 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 1.7800 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -2.3668 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 4.3467 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 2.3362 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -1.8165 0.5736 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-04222009483D 36 37 0 1 0 0 0 0 0999 V2000 -5.8432 -0.1113 -0.2540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 1.2621 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.8407 1.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 0.9715 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 1.4062 0.9234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 1.8392 -0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.3223 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7843 -0.9512 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 0.2925 -0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1304 -3.3599 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -2.8129 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -2.2270 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 0.9416 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 1.2182 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 0.0444 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 1.5167 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 1.9316 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -0.2814 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.1909 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 0.2918 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.0266 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -4.3514 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -3.0808 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -3.4534 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -3.8200 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -2.1572 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.8424 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -3.2194 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -1.7739 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -1.6307 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 0.9456 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -0.3993 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 2.2169 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.3957 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -0.9777 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 1.6451 1.5075 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 $$$$ XEO00959 Triphenyltin hydroxide M END $$$$ XEO00960 Vinclozolin -OEChem-04222009483D 27 28 0 1 0 0 0 0 0999 V2000 3.9853 -2.5247 -0.6000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 2.8038 0.2195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -0.9643 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 1.9714 -0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -2.2829 1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 -0.1258 0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 0.3785 0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3896 0.8793 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 1.1732 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -1.2198 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 -0.0393 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 0.3688 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.1959 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 -1.1896 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -1.1052 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 1.2802 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 -0.7292 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.1296 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 2.2188 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 0.7347 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 1.1645 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 1.3173 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 2.1001 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.1571 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -0.6548 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -1.7134 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 0.1954 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO00961 Triphenyltin chloride M END $$$$ XEO00962 2,4,6-trichlorophenol -OEChem-04222009413D 13 13 0 0 0 0 0 0 0999 V2000 1.2602 -2.7191 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 2.7187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 0.0004 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.0001 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.2079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -1.2079 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 0.0002 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -2.1492 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 0.9228 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO00963 Zeranol -OEChem-04222010013D 49 50 0 1 0 0 0 0 0999 V2000 -5.2463 -0.9251 0.3615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 1.7156 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 1.1879 2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 2.3593 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 -1.7967 -1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2662 -0.6177 -0.6294 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3022 -1.8068 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6001 0.7208 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 -2.2086 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 1.1952 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -3.2220 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.5788 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 -2.5848 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 2.5903 0.1828 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5900 -1.8942 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.0982 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5088 3.9946 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 0.3059 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 1.1129 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 -1.7891 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 0.9967 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -1.1030 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9673 0.2883 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -0.5097 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -1.6030 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -2.6763 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 0.6516 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 1.4801 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -2.6654 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -1.3320 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 0.4718 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 1.2482 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -3.9827 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -3.7469 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 2.9042 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8201 3.2974 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 -1.8777 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 -3.3761 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 2.2474 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.6484 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -1.2584 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 4.0004 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 4.3481 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 4.7042 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 -0.1901 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -2.8768 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 0.8190 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 2.6471 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 -1.1669 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 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 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 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 $$$$ XEO00964 Uranium M END $$$$ XEO00965 Cyanoginosin LR M END $$$$ XEO00966 2,4,5-trichlorophenoxyacetic acid -OEChem-04222009313D 19 19 0 0 0 0 0 0 0999 V2000 -0.3734 -2.7656 0.0092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 2.4459 0.1856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -0.3969 -0.5970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 0.0001 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 1.1817 -0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -0.6487 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.0994 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -1.3245 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.0538 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 0.9818 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -1.3965 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -0.2432 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 0.8569 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5321 0.3547 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 2.0068 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -2.3530 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.8621 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.8779 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 0.8770 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END $$$$ XEO00967 Alachlor -OEChem-04222009313D 38 38 0 0 0 0 0 0 0999 V2000 1.5686 3.3149 2.1167 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -1.2888 -0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.4956 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 0.2159 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 -0.0732 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 0.5888 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -0.9930 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 1.5898 -1.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -1.7081 1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 0.3110 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -1.2708 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -0.6187 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -0.6680 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.2463 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 0.9472 -3.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -3.0135 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 2.0925 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -2.1680 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 2.3489 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 2.1509 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -1.9230 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -1.0720 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 0.8093 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 -1.9945 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -0.0308 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.4125 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -0.8358 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 0.2025 -3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 1.7126 -3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 0.4496 -3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -3.7686 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -3.4023 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -2.9282 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 1.4755 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 2.6287 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 -1.6167 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -2.9680 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -2.6157 -1.0223 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 $$$$ XEO00968 Amitrole -OEChem-04222009313D 10 10 0 0 0 0 0 0 0999 V2000 0.0925 1.0400 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -1.1438 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 0.6849 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 0.1171 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -0.0524 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -0.6458 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 2.0228 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -1.2725 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 -0.6741 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 1.0340 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 M END $$$$ XEO00969 Atrazine -OEChem-04222009323D 28 28 0 0 0 0 0 0 0999 V2000 -1.4425 3.8203 -0.1067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 0.4365 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.0529 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.3391 0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 2.0113 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 1.2493 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.9026 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -0.8435 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -1.5257 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 0.7107 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -2.4287 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 0.0036 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -3.3410 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 2.2018 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -1.5229 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 1.2284 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.8470 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 -0.2407 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -0.3935 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -1.6165 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 -2.5299 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -0.9230 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -2.6856 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.6169 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 -0.7918 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -3.1326 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -3.2048 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -4.3892 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END $$$$ XEO00970 Bensulide -OEChem-04222009453D 47 47 0 0 0 0 0 0 0999 V2000 -2.7968 0.9557 -1.1600 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 0.0056 -0.9581 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 0.2061 -1.7517 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 0.0030 -0.3689 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -1.3382 0.5369 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 1.1108 0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 0.1620 -2.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 2.3488 -1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 0.8429 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 -0.4859 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -0.4411 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1494 -2.5589 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 2.4621 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 0.1510 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 -3.1930 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -3.4717 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 3.1289 1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 3.1667 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8276 0.8908 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -1.2239 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 0.2558 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2256 -1.8587 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0097 -1.1189 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.2415 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -0.7722 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 0.2934 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -1.4171 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -2.3938 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 2.5307 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 1.6135 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 -3.2706 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 -4.1974 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -2.6066 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -3.6784 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -4.4223 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -2.9881 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 3.0955 2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 4.1730 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 2.5970 2.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 2.9901 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 4.2464 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 2.8036 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 1.9609 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -1.8199 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 0.8313 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 -2.9293 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7747 -1.6134 1.9102 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 $$$$ XEO00971 Diquat -OEChem-04222009413D 26 28 0 0 0 0 0 0 0999 V2000 1.3674 0.7839 -0.2098 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3673 0.7842 0.2094 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5905 2.0095 -0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 2.0096 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -0.4009 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -0.4007 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 0.8648 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.8647 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -1.5459 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -1.5457 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -0.2476 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -0.2476 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.4643 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -1.4640 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 1.9767 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 2.8869 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 1.9770 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 2.8870 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.8379 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 1.8378 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 -2.5087 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -2.5084 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -0.1649 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 -0.1649 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -2.3498 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -2.3495 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 2 1 1 2 1 M END $$$$ XEO00972 Dithiopyr -OEChem-04222009533D 41 41 0 0 0 0 0 0 0999 V2000 3.0047 1.3861 -1.6763 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 0.6336 -1.8804 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.9565 0.0554 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -2.5846 1.2099 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 -2.7121 -0.9599 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -2.2807 0.9668 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -3.7804 0.0219 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 1.4661 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.6810 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -2.0707 -0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 2.8824 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 2.1773 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 0.6837 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 0.1605 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.1503 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 2.7700 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 2.2992 1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -1.2167 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -1.5136 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 1.0209 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 0.3807 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.8537 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 -2.4753 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 3.0281 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 2.0248 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 2.6401 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.4176 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 3.9462 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 3.2562 1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.7587 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 3.3682 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 2.7985 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6472 2.5785 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 1.2400 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -2.3954 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 2.9835 -0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 3.7194 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 3.4057 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 2.8729 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 2.3313 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 1.7377 -0.8667 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 $$$$ XEO00973 Diuron -OEChem-04222009333D 24 24 0 0 0 0 0 0 0999 V2000 3.6675 2.0988 -0.0125 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -1.0133 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.6094 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 0.2789 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 0.4873 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.1436 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 -0.3797 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 1.1512 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.1924 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -0.4524 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 1.7360 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 0.8121 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -1.5315 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -0.5293 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 1.4868 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 2.1949 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -2.0309 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 -0.1649 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -0.1939 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -1.5319 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 2.0388 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 2.1447 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 2.1295 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 -2.5816 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ XEO00975 Isoproturon -OEChem-04222009483D 33 33 0 0 0 0 0 0 0999 V2000 -2.3128 1.6482 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.5833 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -0.0006 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 -0.1100 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -0.2345 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 0.6093 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 0.5871 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -1.4963 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.9112 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.4650 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -1.6124 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 0.7949 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.4484 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 0.9239 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -1.4209 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -1.1167 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.6548 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 0.5991 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 0.1131 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.0749 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 0.5767 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 1.6318 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -2.3992 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 1.9033 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -2.5999 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 1.7317 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -1.5425 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6642 0.7342 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 0.7567 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 1.9623 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -1.5509 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -1.8947 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8495 -1.8935 -0.9015 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-04222009363D 41 41 0 1 0 0 0 0 0999 V2000 0.4753 3.9581 -1.3052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -0.9202 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 2.4307 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.3278 0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.3627 0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7600 -0.4155 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.4326 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -0.2898 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -1.0567 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -1.8075 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.2740 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 1.6973 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -1.1464 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -1.7707 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.0274 -2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -1.8154 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.0412 2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 2.2297 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0622 -0.9139 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 0.1612 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 0.7417 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -0.7930 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -1.8841 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 -2.4103 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 -2.3028 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 0.9945 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.4605 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 -1.2237 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -2.3001 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.8359 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -0.0717 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -1.1732 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 -2.3765 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.3788 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 1.6562 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 1.7094 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 2.1406 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 1.7210 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 0.1121 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8435 -1.4055 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 -1.4675 -0.9312 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-04222009473D 41 41 0 0 0 0 0 0 0999 V2000 4.1046 -0.1213 -0.2927 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -1.4328 -0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 1.0790 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 3.5104 -0.4072 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1502 -3.4958 0.0985 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5887 2.5227 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -2.3793 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 0.0775 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 2.4784 -0.3067 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4883 -2.4188 0.0469 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4937 -0.0135 1.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 0.0259 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 0.1901 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 0.0307 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -0.3407 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 0.3065 2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 1.2112 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -1.1973 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -0.0630 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 1.1646 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -1.2439 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 -0.3637 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 0.4732 3.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -0.7188 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 0.9852 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 1.0790 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.6807 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -1.3277 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 0.3822 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -0.5858 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 1.1726 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 2.0748 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -2.1906 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 0.6173 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -1.0988 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 -0.6308 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 1.3796 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -0.3833 3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 0.5506 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 0.8612 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.8554 1.8264 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-04222009533D 47 47 0 0 0 0 0 0 0999 V2000 -1.5737 4.1639 0.6863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -0.4528 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 2.6369 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 0.4536 -0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -0.3742 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -0.9658 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 -0.6074 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -0.1149 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -0.7354 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 0.0124 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1539 0.1356 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 -1.7903 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -1.4318 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 1.8709 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -2.0232 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -0.4434 3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -0.8673 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 -0.2446 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 2.4003 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6647 -0.8960 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -0.7264 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.1889 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 0.3661 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 0.1300 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -1.6090 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 0.1895 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 1.0057 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 1.2008 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -0.3208 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -2.2864 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 -1.6254 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -2.6700 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -0.1300 4.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -1.3244 4.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 0.3618 3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -1.0597 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -0.3830 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.8368 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 0.8308 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -0.6882 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 1.9669 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 2.1828 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 -1.9625 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -0.4654 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -1.2033 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -1.1852 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1622 0.3329 0.5339 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-04222009373D 31 31 0 0 0 0 0 0 0999 V2000 -0.0791 4.2259 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.0897 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -0.1699 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.1624 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 1.8948 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 1.9359 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -1.5319 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 -1.5986 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -1.9233 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -2.0633 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -2.0549 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -2.1177 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 0.5808 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.5558 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 2.5183 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -1.9724 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 -2.0111 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 0.4778 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 0.3744 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -3.0123 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -1.5209 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 -1.5364 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -1.8280 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -3.1522 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -1.6319 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 -3.1479 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -1.6895 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -1.6783 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -1.8387 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -3.2108 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -1.7193 2.0172 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 $$$$ XEO00980 Simazine -OEChem-04222009373D 25 25 0 0 0 0 0 0 0999 V2000 0.0357 -3.9062 0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 0.4324 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 0.4677 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.4826 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -1.5863 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 -1.6044 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 1.8709 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 1.8959 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -0.2509 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -0.2464 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 2.2866 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 2.3565 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -2.1984 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 2.2847 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 2.2878 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 2.2998 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 2.3010 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -0.1315 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -0.0863 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.9030 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 1.9014 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 3.3775 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 1.9887 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 1.9890 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 3.4496 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END $$$$ XEO00981 Terbutylazine -OEChem-04222009463D 31 31 0 0 0 0 0 0 0999 V2000 2.2545 -3.5909 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -0.9110 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 0.2513 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -2.1478 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 1.3565 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -0.9878 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 0.3147 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -0.0327 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 1.1278 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 1.1274 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -0.9362 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.1481 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 2.6412 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.0957 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 3.7350 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4402 -0.6248 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 0.8688 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -0.6265 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 1.5961 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 0.5076 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 1.9496 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 0.5072 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 1.9534 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 1.5885 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -1.8052 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.7615 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 2.7545 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 1.2742 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 3.6600 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 3.6695 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 4.7210 0.0107 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 $$$$ XEO00982 Monomethylarsonic acid M END $$$$ XEO00983 Sodium hypochlorite M END $$$$ XEO00984 Galaxolide -OEChem-04222009523D 45 47 0 1 0 0 0 0 0999 V2000 4.0443 -1.2090 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 0.1587 -0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9722 1.3096 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -1.2065 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 0.6219 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 -0.7669 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 0.2503 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 1.7883 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 2.5156 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -1.8526 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -2.2105 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 1.2174 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -1.5742 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 0.4213 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -0.9846 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 1.0324 0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8723 -1.8703 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.0272 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 2.3321 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 0.2515 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 0.1701 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 1.2039 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -0.5489 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 2.5308 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 2.2635 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 0.9739 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 3.3222 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 2.2412 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 2.9268 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -1.1861 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -2.1529 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -2.7560 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -2.4270 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -1.8284 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -3.1622 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 2.2941 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -2.6539 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 1.2421 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -2.7414 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -2.2277 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -0.1414 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 0.3969 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 2.1937 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 3.1352 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 2.6828 -0.4937 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-04222010003D 36 36 0 0 0 0 0 0 0999 V2000 0.5424 3.9063 -0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6541 -0.1324 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 0.5453 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -0.7066 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 1.1413 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -1.3761 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 1.8500 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -1.9246 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 1.3492 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -0.0259 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 3.2907 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -1.0040 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.3322 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 -2.3117 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 -1.6398 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 -2.6296 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 -0.9361 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1085 0.5960 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 -0.1842 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 1.3411 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -1.4358 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1523 0.0978 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 0.3360 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 1.8318 1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -0.6539 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -2.1938 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 -2.6734 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -2.3997 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 -1.1250 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 1.9699 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 3.7908 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.7700 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 0.4295 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 -3.0824 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 -1.8875 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -3.6476 0.3101 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 $$$$ XEO00986 Isosafrole -OEChem-04222009593D 22 23 0 0 0 0 0 0 0999 V2000 1.9518 -1.6954 0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.4270 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -0.6457 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 0.5662 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 0.4629 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -0.7312 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.7596 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 1.7011 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 -1.0083 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 0.4261 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.6365 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 -0.6257 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -1.7088 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 2.7122 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 2.6317 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.3431 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -1.2766 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 1.3498 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -1.5728 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 -0.8423 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -1.3939 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 0.3402 0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO00987 1-naphthylamine -OEChem-04222009433D 20 21 0 0 0 0 0 0 0999 V2000 -1.7153 -2.2227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 -0.4669 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3323 0.9114 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -0.8574 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0478 -1.4139 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 1.8585 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 0.0971 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 1.4525 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -1.0080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 0.3473 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -2.4839 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 2.9232 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 2.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -0.2024 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 2.1953 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -1.7502 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 0.6626 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -2.4615 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 -2.9694 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00988 2,6-dimethylnaphthalene -OEChem-04222009443D 24 25 0 0 0 0 0 0 0999 V2000 -0.1639 -0.6884 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 0.6884 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 -1.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 1.0728 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -0.1138 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 0.1136 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -1.6402 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 1.6402 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -1.2403 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -0.5394 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 0.5398 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -2.1294 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 2.1294 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -2.7040 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 2.7040 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.9969 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 1.9967 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 -0.7031 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.2174 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 -1.4660 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 1.4641 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 -0.2186 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.7076 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO00989 2-methylindole -OEChem-04222009423D 19 20 0 0 0 0 0 0 0999 V2000 -1.2042 1.0559 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 0.6621 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -0.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -0.0403 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -1.1636 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 1.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -1.4019 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 0.1006 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 0.7435 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -0.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 2.0167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -2.1859 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 2.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -2.4871 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 0.6443 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 -0.8780 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 0.6471 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 1.3082 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -1.1588 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO00990 2-naphthol -OEChem-04222009433D 19 20 0 0 0 0 0 0 0999 V2000 -3.4337 -0.7444 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.6252 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 0.7741 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -1.1204 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 1.6368 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -1.4879 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 1.2694 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -0.2487 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 1.1273 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.9785 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.3975 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -2.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 2.7158 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 2.3413 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 1.8166 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 -1.6566 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 0.7934 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 -0.0024 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO00991 Acenaphthenes -OEChem-04222009413D 22 24 0 0 0 0 0 0 0999 V2000 0.0000 -0.1257 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -2.3652 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 -2.3653 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.9065 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 -0.9065 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 -0.2973 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3683 -0.2975 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.8908 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 1.8906 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 1.1061 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 1.1059 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -2.8631 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -2.8645 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1646 -2.8632 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 -2.8647 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 -0.8864 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -0.8867 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 2.9744 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 2.9743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 1.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 1.5958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO00992 Acrylonitrile -OEChem-04222009423D 7 6 0 0 0 0 0 0 0999 V2000 -1.7665 -0.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 -0.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 -1.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ XEO00993 Alizarin -OEChem-04222009413D 26 28 0 0 0 0 0 0 0999 V2000 2.4966 2.1721 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 2.4815 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -2.8032 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 0.4292 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 0.3308 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -1.0490 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 0.7233 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.6564 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 1.2674 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -1.5930 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.9260 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 1.6003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -1.1592 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -0.0440 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -1.4208 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 1.0951 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 -0.2818 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -3.0034 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 2.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -2.2284 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 -2.1077 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 1.7760 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 -0.6725 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 2.6888 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 1.4015 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO00994 Arsenic disulfide M END $$$$ XEO00996 Benzaldehydes -OEChem-04222009293D 14 14 0 0 0 0 0 0 0999 V2000 2.8466 -0.3870 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3437 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1013 -1.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 1.0393 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2698 -1.3354 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9937 0.5050 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 2.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 -1.9194 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 1.8637 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 -2.3599 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 -0.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 1.5653 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO00997 Bisphenol F -OEChem-04222009453D 27 28 0 0 0 0 0 0 0999 V2000 -4.7307 0.0004 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 -0.0003 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.0000 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 0.0001 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -0.0001 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 1.2080 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -1.2080 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -1.2080 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 1.2080 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 1.2077 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -1.2077 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0047 -1.2082 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 1.2083 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5896 -0.0004 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5868 0.0005 0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -0.8649 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 0.8647 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 2.1566 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -2.1537 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -2.1565 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 2.1535 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 2.1554 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -2.1555 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 -2.1525 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 2.1526 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 0.9208 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.9207 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO00998 Butylbenzyl phthalate -OEChem-04222009323D 43 44 0 0 0 0 0 0 0999 V2000 2.9058 0.2133 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -0.3161 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -1.0234 1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.1399 1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 2.3190 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 3.4213 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 1.2111 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -1.8211 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -1.7089 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 4.5043 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -0.8548 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -2.8205 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 0.7107 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 0.9466 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -2.6319 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.6584 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -3.7434 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -3.6491 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 1.8907 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2188 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 2.1099 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 0.4381 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 1.3837 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 2.7347 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 1.8902 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 2.9963 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 3.8707 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 0.7656 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 1.6169 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 4.0921 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 4.9720 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 5.2842 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -2.9001 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 0.4044 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 1.6321 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -2.5962 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -4.5359 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -4.3700 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 2.4603 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -0.5217 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 2.8456 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7180 -0.1278 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 1.5542 -1.3527 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 $$$$ XEO00999 Butyraldehyde -OEChem-04222009293D 13 12 0 0 0 0 0 0 0999 V2000 1.9015 -0.6791 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -0.4607 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 0.7848 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 -0.1013 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.4562 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -1.0749 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 -1.0768 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 1.3866 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 1.4036 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 0.4863 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -1.0092 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 0.4818 0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 1.3323 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 M END $$$$ XEO01000 Carbon tetrachloride -OEChem-04222009393D 5 4 0 0 0 0 0 0 0999 V2000 0.7071 1.2237 -1.0849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -0.9165 0.7922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -1.1147 -0.9456 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.8076 1.2378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0002 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M END $$$$ XEO01001 Chloric acid M END $$$$ XEO01002 Chromium nitrate M END $$$$ XEO01003 Cumene -OEChem-04222009423D 21 21 0 0 0 0 0 0 0999 V2000 1.7555 0.3067 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.1405 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 0.7456 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -0.9626 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 1.2207 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -1.0950 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 1.0652 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.2505 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -0.1705 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 1.0923 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 -0.0061 -1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4887 0.8980 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 1.6865 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -1.3378 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 -0.7364 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -1.7678 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 2.1896 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -1.9540 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 1.9063 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 -2.2111 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5594 -0.2912 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO01004 Diethylhexyl phthalate M END $$$$ XEO01005 Dimethyl amines -OEChem-04222009303D 10 9 0 0 0 0 0 0 0999 V2000 0.0001 -0.5504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 0.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1423 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 0.9105 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -0.3685 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 0.9060 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -0.3682 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 0.9106 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 0.9060 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 M END $$$$ XEO01006 Dimethyl nitrosamine -OEChem-04222009403D 11 10 0 0 0 0 0 0 0999 V2000 1.7381 0.0342 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 0.0160 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 0.6330 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 0.7119 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -1.3951 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 0.7177 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 1.7520 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 0.2401 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -1.5145 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -1.8534 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -1.9864 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO01007 Ethyl benzene -OEChem-04222009423D 18 18 0 0 0 0 0 0 0999 V2000 2.0237 0.0001 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 0.0001 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 1.2081 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 -1.2079 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 -0.0001 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 1.2079 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -1.2080 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 -0.0001 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 0.8744 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 -0.8738 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 2.1560 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -2.1558 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.8858 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 -0.0001 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 0.8854 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 2.1484 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -2.1486 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 -0.0003 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO01008 Ferric oxide M END $$$$ XEO01009 Glycidamide -OEChem-04222009533D 11 11 0 1 0 0 0 0 0999 V2000 1.4900 -0.7252 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -1.1378 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4563 1.1615 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 0.0542 -0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6134 0.7005 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.0532 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 0.0597 -1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 1.1580 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 1.1702 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 1.2163 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 2.0419 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO01011 Heptanal -OEChem-04222009423D 22 21 0 0 0 0 0 0 0999 V2000 3.3867 1.0806 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 -0.6544 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 0.3339 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 0.0765 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -0.3927 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -0.8850 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 0.5845 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -0.1434 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -1.3210 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -1.2827 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 1.0134 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 0.9494 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 0.6985 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 0.7612 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -0.9892 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1305 -1.0867 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -1.5023 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -1.5471 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 0.0437 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 1.2746 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 1.1731 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 -0.7746 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 M END $$$$ XEO01012 Indan -OEChem-04222009443D 19 20 0 0 0 0 0 0 0999 V2000 -2.4508 0.0000 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -1.2328 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 1.2328 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 -0.7000 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 0.6999 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 -1.4143 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 1.4142 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -0.7020 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 0.7021 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -0.0001 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 0.0000 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -2.0732 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -1.5274 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 1.5275 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 2.0731 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -2.4989 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 2.4988 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -1.2383 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 1.2386 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01013 Malachite green M END $$$$ XEO01014 Molybdenum trioxide M END $$$$ XEO01015 Naphthenic acid -OEChem-04222010103D 30 30 0 1 0 0 0 0 0999 V2000 -3.6748 1.3219 -0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -0.6683 -1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -0.3567 0.1122 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1843 -0.1168 -0.3896 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1679 -1.1614 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.9792 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.1449 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 -1.0483 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -0.5380 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -0.2066 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 0.5459 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 0.1040 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -0.1781 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 0.0687 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.5573 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -2.0023 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 1.8097 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1809 0.9804 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 1.2565 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 2.0451 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -2.0079 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -1.2850 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -1.4520 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 -0.7774 0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 0.7301 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2626 -0.7458 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 0.8234 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 0.1856 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 1.4464 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 1.5042 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 30 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO01016 N-hexane -OEChem-04222009423D 20 19 0 0 0 0 0 0 0999 V2000 0.6558 0.3935 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -0.3932 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -0.5413 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 0.5414 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 0.2369 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 -0.2372 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 1.0388 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 1.0489 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -1.0225 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -1.0642 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -1.2015 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -1.1803 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 1.1983 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 1.1837 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 0.8856 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -0.4510 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 0.8607 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -0.8791 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -0.8681 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 0.4505 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END $$$$ XEO01017 Nitric acid -OEChem-04222009303D 5 4 0 0 0 0 0 0 0999 V2000 -0.0416 -1.3017 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 0.6377 0.0001 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1387 0.5685 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.0956 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9095 -1.5016 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 M CHG 2 2 -1 4 1 M END $$$$ XEO01018 Perfluorodecanoic acid -OEChem-04222009433D 32 31 0 0 0 0 0 0 0999 V2000 -0.7798 0.5481 1.3103 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3014 -1.4563 1.9943 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -2.1322 -0.4929 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 -0.1508 -1.2505 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 -2.5939 0.1937 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 -1.1710 1.5146 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -0.9759 1.5004 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6327 1.0011 0.7508 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 -1.3108 -0.9726 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9378 -0.8604 -1.8609 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 0.2572 -1.7762 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -1.6985 -0.9808 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 1.5859 -0.6630 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 1.1738 -1.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -0.0464 -1.1931 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7294 -0.6375 0.8511 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 0.7135 0.2793 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 2.6478 0.2971 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 1.0533 1.6016 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 1.8030 1.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 2.4918 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -0.7372 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -0.8332 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 -1.2579 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -0.2948 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 -0.6269 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -0.3902 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 0.8570 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 0.1355 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 1.3125 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 1.5934 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 2.7537 1.7381 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 $$$$ XEO01019 Phosphorous acids -OEChem-04222009533D 7 6 0 0 0 0 0 0 0999 V2000 -0.0001 -0.0001 0.5949 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -1.2514 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 0.0632 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 1.1882 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -2.0828 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -0.7094 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 1.1971 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ XEO01020 Picolines -OEChem-04222009423D 14 14 0 0 0 0 0 0 0999 V2000 0.3469 -1.1921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 1.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.2057 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 2.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 0.5602 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -0.9695 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 0.5600 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 2.0850 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -2.1923 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ XEO01022 Polyethylene -OEChem-04222009413D 6 5 0 0 0 0 0 0 0999 V2000 -0.6672 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -0.9290 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 0.9290 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 0.9290 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.9290 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 M END $$$$ XEO01023 Sodium arsenate M END $$$$ XEO01024 Sodium bichromate M END $$$$ XEO01025 Styrene -OEChem-04222009423D 16 16 0 0 0 0 0 0 0999 V2000 0.5487 -0.2144 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.2879 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 1.0927 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.0543 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.3263 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 0.2528 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.4580 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.3428 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -2.3133 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 1.9510 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -1.8900 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.3438 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.4346 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.3927 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.0502 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 1.2784 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END $$$$ XEO01026 Tetrachloroethylene -OEChem-04222009473D 6 5 0 0 0 0 0 0 0999 V2000 -1.6059 -1.4645 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 1.4642 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 1.4646 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -1.4642 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 M END $$$$ XEO01027 Thioflavin T M END $$$$ XEO01028 Toluene 2,4-diisocyanate -OEChem-04222009443D 19 19 0 0 0 0 0 0 0999 V2000 -2.7406 2.2677 0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 1.3801 0.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 0.7394 -0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.0716 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 -1.2664 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0242 -0.0485 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 -2.0387 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 0.3971 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -0.3752 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 -1.5931 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -1.7642 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 1.5039 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 0.7265 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 -2.9892 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 1.3447 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 -2.2042 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -1.7202 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -2.8094 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 -1.1703 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01029 Trinitrotoluene -OEChem-04222009433D 21 21 0 0 0 0 0 0 0999 V2000 0.5454 -3.5140 0.0012 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5495 3.5137 0.0008 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4677 -2.4539 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 2.4513 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -1.0959 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5922 1.0993 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -2.4540 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2170 2.4527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9846 0.0015 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2253 -0.0006 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -1.2082 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 1.2078 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 0.0008 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -1.2074 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 1.2084 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -0.0016 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.1468 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 2.1483 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 0.2418 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 0.6934 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -0.8111 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M CHG 6 1 -1 2 -1 5 -1 7 1 8 1 9 1 M END $$$$ XEO01030 Triparacresyl phosphate -OEChem-04222009413D 47 49 0 0 0 0 0 0 0999 V2000 0.0025 0.0003 -0.2635 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 1.0966 0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 0.2899 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -1.3844 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 0.0002 -1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 1.1648 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.4295 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -2.5937 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0855 1.3033 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 3.7473 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -5.0516 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 0.2425 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 2.4442 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -2.6874 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 2.1564 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 1.5645 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 -3.7191 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 0.3119 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 3.6061 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -3.9197 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 2.2256 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 2.7265 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 -4.9515 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 1.3773 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 4.9895 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -6.3689 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -0.5463 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 2.3812 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.8367 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5569 2.8772 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 0.7716 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -3.6452 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 -0.4134 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 4.3941 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -3.9850 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 3.0016 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 2.8239 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 -5.8259 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9209 2.4091 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 1.0170 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0673 0.7686 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 4.8754 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 5.8556 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0705 5.2127 0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 -7.1940 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 -6.4421 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 -6.5026 0.4859 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-04222009473D 35 34 0 0 0 0 0 0 0999 V2000 -3.2634 -0.9385 -2.6814 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 0.2909 2.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 -3.0746 2.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -2.2784 -2.6899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 2.7343 2.0236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 3.3010 -2.6574 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -0.0133 0.2847 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -0.0407 -0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -1.2622 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 1.2724 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.0198 1.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -1.1218 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.4369 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 2.5621 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 -0.9715 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -1.1827 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -1.6294 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 -2.5949 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 2.7862 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 3.6177 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -2.0493 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 -0.5198 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 2.5853 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 -1.7999 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -0.0272 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -1.4030 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -2.0004 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -0.7676 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -1.8027 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -2.7444 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -3.5286 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 2.1324 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 3.7985 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 4.6227 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 3.5970 -0.7168 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 $$$$ XEO01032 Zinc oxide M END $$$$ XEO01033 Diethyl phthalate -OEChem-04222009413D 30 30 0 0 0 0 0 0 0999 V2000 -2.0629 -0.8513 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.6827 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.3295 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.2814 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 0.9749 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 0.7967 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.2091 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.8527 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -0.1087 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.4802 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 3.2650 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 3.0869 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -1.9491 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -1.9081 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -2.6445 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -1.9498 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 2.3604 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.7524 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 4.2261 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 3.9103 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -2.6516 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -1.5746 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.9604 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -2.7536 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -3.0072 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -3.4910 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -1.9480 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -2.8752 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.8791 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.0984 -0.5193 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 $$$$ XEO01034 Pentanal -OEChem-04222009423D 16 15 0 0 0 0 0 0 0999 V2000 2.3182 0.9119 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 0.1653 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7929 -0.4732 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -0.8920 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 0.5787 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -0.2907 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.7739 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 0.8479 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 -1.0943 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -1.1318 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -1.5076 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -1.5503 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 0.0998 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 1.2326 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 1.1995 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -1.0243 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END $$$$ XEO01035 1-chloronaphthalene -OEChem-04222009413D 18 19 0 0 0 0 0 0 0999 V2000 -1.9767 -2.3776 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.4406 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 0.9162 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 1.9230 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 -1.4474 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 0.2625 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 1.5968 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.1213 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 0.2129 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 2.9726 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -2.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 2.2623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 0.0298 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 2.3852 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 -1.9092 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 0.4661 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01036 Acephate -OEChem-04222009313D 20 19 0 1 0 0 0 0 0999 V2000 -2.2041 0.7350 1.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.2663 -0.2061 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.6617 -1.3110 -0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.1333 -1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.1844 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 0.4770 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 0.2210 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 0.4783 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 0.4846 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -2.3001 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 0.8003 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 1.4722 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 0.4275 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -0.2779 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.6980 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -0.5506 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 1.1517 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -2.3318 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -2.1000 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -3.2715 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ XEO01037 Aldicarb -OEChem-04222010073D 26 25 0 0 0 0 0 0 0999 V2000 3.2918 0.9884 0.6210 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -0.1481 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -0.0433 -1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -0.2491 -0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 0.0536 0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -0.4638 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -0.4571 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 -1.7406 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.3447 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 2.2734 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -0.0466 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 0.1780 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -1.3856 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 0.3521 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -0.4027 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -1.7622 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -1.8566 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -2.6248 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -0.3491 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 2.2907 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 3.2403 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 2.2029 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 0.0411 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.1635 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 1.1199 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 -0.6539 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 9 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ XEO01038 Azinphosmethyl -OEChem-04222009323D 31 32 0 0 0 0 0 0 0999 V2000 -1.9455 0.1459 -0.8906 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3113 -0.3798 -1.7687 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 -0.0805 -0.3489 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 1.1981 0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.2390 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 -1.9659 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 0.3064 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 1.6015 0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.8907 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 -0.4737 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 0.1557 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -0.7929 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 0.8714 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -1.4740 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 1.2160 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.1167 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 0.2282 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 2.5006 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 -2.5922 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 -0.7894 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 0.9733 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -2.5259 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 2.2614 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -1.8851 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 0.5092 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 2.6303 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 2.6754 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 3.2290 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -2.6679 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -3.0538 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -3.1232 1.3903 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-04222009493D 58 59 0 1 0 0 0 0 0999 V2000 -1.4985 1.9650 -1.1308 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -0.2335 1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 0.3495 -1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 2.1029 -1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 -1.4374 -0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 -0.7294 1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 1.2678 0.3867 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0725 2.5601 -1.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 -0.9407 1.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 -1.6747 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 -1.6164 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -0.7669 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 -1.9231 2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 0.0981 2.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.2294 -1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -0.4934 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 -1.9749 -2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 -1.1112 -2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7011 2.0099 1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 0.6623 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 1.0721 2.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 3.1419 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3709 -0.1176 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 1.7161 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -0.7797 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1841 3.9926 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4549 -2.1184 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 -2.7915 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -1.1333 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -2.7000 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -2.4817 3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 -2.6399 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -1.3948 3.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 0.6414 3.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 0.8510 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -0.3660 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 -2.8871 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -2.4442 -3.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.9245 -3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 2.4364 1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -0.0443 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 1.4053 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 1.5455 3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 0.8371 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 0.1333 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 2.8057 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 3.7571 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 3.8159 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 -0.9038 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 0.5346 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 4.2671 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 4.2772 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 4.5327 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2279 -2.8709 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1737 -1.3963 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -3.5038 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2535 -2.0535 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9610 -3.3229 -1.1822 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-04222010063D 51 53 0 1 0 0 0 0 0999 V2000 5.7020 0.5347 -0.7829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 -2.0293 -1.7242 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -2.4873 -1.2973 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -2.9974 0.1472 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 1.5500 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 1.0677 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 1.1434 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 0.8442 1.5499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6618 1.8196 0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1766 0.1386 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 1.9171 3.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -0.4303 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 1.4353 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -0.6988 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 1.2025 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 -2.0434 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 1.3797 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 0.3356 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 2.6155 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 0.5249 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.9864 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 2.8072 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 1.7630 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -0.5400 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 -1.4172 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 -0.6904 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 -2.4450 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 -1.7182 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -2.5956 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 1.2527 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 2.8645 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -0.4881 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -0.5451 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 0.6332 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 2.4375 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 1.2505 4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 2.6731 3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -1.2830 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 1.8621 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 0.1827 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 3.4393 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -1.5527 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -0.8638 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -1.6096 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 3.7697 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 1.9319 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.3146 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 -0.0159 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 -3.1283 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 -1.8357 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7416 -3.3960 1.4106 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 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 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-04222009553D 51 53 0 1 0 0 0 0 0999 V2000 0.9026 1.3283 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 2.4771 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 2.0532 0.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 -0.8447 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 0.0858 -0.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0067 0.3349 0.4466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6769 -0.8084 -1.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -2.2003 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -0.3475 0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 1.5024 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -1.0279 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 -1.3959 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8813 -1.4742 -0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 2.4151 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 2.1420 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 1.5218 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 2.4498 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 1.4895 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 0.9820 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 -0.4756 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 -0.7565 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 -1.4613 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7988 -2.0887 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9348 -2.7937 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -3.1072 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 0.7511 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 0.1299 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 0.1610 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -1.5566 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -1.0328 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8465 -2.8900 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 -2.1993 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 -2.6098 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 -0.0649 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -1.0510 2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5404 -0.9491 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6904 -2.4834 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 -1.1882 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -2.5644 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 -1.0326 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 2.5865 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 3.3239 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 1.1426 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 2.9225 2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 1.0953 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5817 1.6047 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8299 0.0313 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 -1.2247 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 -2.3330 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -3.5869 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 -4.1446 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END $$$$ XEO01042 Chlorfenvinphos -OEChem-04222010053D 34 34 0 0 0 0 0 0 0999 V2000 -1.9621 2.5219 -1.5010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -1.8629 -0.4832 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 3.3044 1.9932 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2918 -0.3586 -0.7048 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 1.1148 -0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.2276 -1.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5489 -1.2723 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 -0.8606 -1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 0.6382 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 1.4203 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 0.2396 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -2.6181 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.0587 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -0.5400 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 0.2782 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -3.2690 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 0.2828 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -1.3158 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -0.9046 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 2.3708 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 1.2447 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 -0.4231 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 -3.1466 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -2.6502 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -0.8687 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 0.6394 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -0.7188 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 0.9326 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -4.3133 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -2.7357 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -3.2302 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 0.6013 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 -2.2370 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 2.6401 2.2260 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-04222009533D 43 45 0 0 0 0 0 0 0999 V2000 2.1559 -1.0035 2.8399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 -2.2979 -2.4322 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 -2.6736 0.6994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3490 2.0533 -0.3442 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9216 2.8835 -1.7503 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 3.3844 0.3611 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -1.2522 -1.4397 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1903 2.2189 1.4483 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -1.9104 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -0.0795 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 0.6089 2.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -0.7333 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -0.1051 0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 0.3068 -0.1847 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -1.0342 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 -1.6211 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 -0.8903 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -1.4654 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -1.1857 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5713 -1.7609 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -0.8836 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 1.1880 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 -1.1266 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 0.4795 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 -0.0612 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -0.2883 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 1.3184 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 0.3311 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 2.3479 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 -0.3322 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3771 1.4337 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7873 -0.1897 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5364 1.5761 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7414 0.7644 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -0.5576 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -1.5726 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -0.8589 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7020 -0.2068 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2895 2.2688 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -0.2871 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9467 -0.8217 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2792 2.3190 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6441 0.8754 -2.0942 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 $$$$ XEO01044 Clothianidin -OEChem-04222010123D 23 23 0 0 0 0 0 0 0999 V2000 5.6019 0.7183 -0.7831 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 0.1667 -1.1744 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -0.4027 -1.3060 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4697 -0.8724 0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 0.2447 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 1.5553 0.3014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -0.5300 0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -0.7984 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.6770 -0.2262 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3753 -0.9490 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -0.6521 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.2940 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6901 -0.9400 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 2.7778 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 0.0647 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -1.3526 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0823 -1.7184 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 1.0980 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.4518 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 1.6535 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 2.6808 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 3.5981 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 3.0447 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 3 -1 9 1 M END $$$$ XEO01045 Cyfluthrin -OEChem-04222009533D 47 49 0 1 0 0 0 0 0999 V2000 -3.9816 -3.6008 1.3579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -2.6263 -1.3540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -0.2465 0.0988 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 1.8032 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 3.6009 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -1.2281 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 4.3277 -1.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 1.0396 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 0.0679 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8687 1.4009 0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1059 0.8005 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 1.6730 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -1.1186 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 2.4021 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -2.3102 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 2.6951 0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8186 1.9138 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.6107 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 0.6933 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 2.4034 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -0.0376 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.6725 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.4520 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 -2.2330 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -2.4802 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -2.9640 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -3.4931 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -3.9768 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -4.2413 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.1035 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 1.4355 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 1.7286 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 0.0614 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 0.4453 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 2.6908 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 1.7301 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 1.0986 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.0156 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 3.2739 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.3148 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 3.3534 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 2.0534 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.9251 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -2.7585 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -3.7015 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -4.5585 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -5.0291 0.7039 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-04222009333D 47 49 0 1 0 0 0 0 0999 V2000 4.6120 2.3436 1.5731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.7755 -1.1748 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -1.7937 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -3.9388 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 2.2410 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -3.8402 -1.7317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -1.8775 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.7064 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1066 -2.0838 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4073 -2.2948 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.0780 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 0.2482 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -2.7232 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 1.3313 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -2.3208 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5348 -1.2058 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -3.1749 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 0.0109 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 -1.3796 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 1.0537 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 -0.3368 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 0.8799 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 2.7778 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.7881 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 3.2906 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 3.3298 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 3.8322 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.8517 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -0.2444 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -2.3354 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -3.3787 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -1.8110 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -2.0291 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -1.4246 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -3.1135 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -1.8823 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.0543 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -2.9303 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 0.1306 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 -2.3226 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -0.4721 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 1.6887 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 2.4094 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 3.2757 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 3.3497 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 4.2393 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 4.2784 0.2494 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-04222009483D 47 49 0 1 0 0 0 0 0999 V2000 6.1352 -0.6721 1.8299 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 0.2451 -1.1971 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -0.5408 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 -1.0257 -0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 -0.5816 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -3.2095 -2.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.1458 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 1.8853 -0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2457 1.2255 -0.8186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3518 1.5775 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 3.4542 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 1.0581 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.2397 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 0.3324 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -1.9376 -0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9215 -2.1249 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -2.6472 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 -1.2548 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 -3.1707 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 -1.4305 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 -3.3462 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -2.4762 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 0.7751 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 1.3274 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 1.5429 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 2.6938 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 2.9095 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 3.4849 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.6965 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 1.5824 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 1.5311 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 2.2264 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.5685 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 4.1887 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 3.3403 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 3.8723 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 1.0674 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -2.3059 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -0.4628 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -3.8571 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -4.1606 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 -2.6178 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 0.7378 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7389 1.0962 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 3.1427 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 3.5254 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 4.5489 -0.1414 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 $$$$ XEO01048 Dichlorodiphenyl dichloroethane -OEChem-04222009413D 28 29 0 0 0 0 0 0 0999 V2000 1.2901 -3.5072 0.0616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -3.3294 0.2498 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 2.1154 0.1703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 2.3168 0.3449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -1.1068 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -0.3054 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -0.2284 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -2.4107 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 0.4539 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -0.4408 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -0.3160 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 0.7229 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 1.2026 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 0.3550 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.4326 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 1.5187 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 1.1921 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 1.3347 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -1.4522 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -2.2019 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 0.4729 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 -1.1916 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -0.8727 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 0.8780 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 1.7898 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 0.2023 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 0.4189 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 2.2746 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01049 Dichlorvos -OEChem-04222009333D 18 17 0 0 0 0 0 0 0999 V2000 -3.9199 0.6286 0.5887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -1.4620 -1.0757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.1931 0.4786 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.6891 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 1.6729 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.3108 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.1229 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -2.0900 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 1.8167 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 0.2581 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -0.1404 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.5177 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -2.5351 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.3052 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 1.5258 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 1.2169 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 2.8680 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 1.0790 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO01050 Dicrotophos -OEChem-04222010053D 31 30 0 0 0 0 0 0 0999 V2000 2.1230 -0.0266 -0.5297 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 0.5170 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.1856 0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -1.5595 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 0.8063 -1.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 1.6825 -0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -0.5056 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0728 0.6844 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8047 0.4016 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 0.6006 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.2206 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 -0.4069 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -1.8075 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 0.9841 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -2.4056 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 0.0139 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 0.5244 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 2.1790 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 1.3850 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -0.6503 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 0.5959 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -1.1235 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -1.8667 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 -2.0025 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 -2.5740 -0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 0.7019 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 1.4681 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 1.6744 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -2.0078 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -2.5275 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -3.3858 0.1755 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 $$$$ XEO01051 Dieldrin -OEChem-04222010003D 27 31 0 1 0 0 0 0 0999 V2000 1.3837 -2.7658 0.6764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 2.7658 0.6760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 0.0002 2.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 0.0000 0.7734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -1.7139 -2.4467 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 1.7136 -2.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 0.0001 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.7912 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5669 0.7913 0.6509 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7903 -1.1246 -0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7903 1.1246 -0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0191 -0.7518 0.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0191 0.7520 0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8057 -0.0002 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -1.1273 0.2703 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9132 1.1274 0.2702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6913 0.0001 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 -0.6706 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 0.6704 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.1597 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 1.1600 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -2.1426 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 2.1424 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 -1.3029 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 1.3031 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -0.0002 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -0.0002 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 19 2 0 0 0 0 M END $$$$ XEO01052 Fenitrothion -OEChem-04222009473D 29 29 0 0 0 0 0 0 0999 V2000 2.6620 0.4477 -2.1490 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 0.0761 -0.2369 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -0.8586 0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.7094 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.3520 0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -1.0977 -0.0675 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3622 1.0753 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -0.0875 -0.0777 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6351 0.8271 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.6631 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -0.2666 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 0.6284 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -1.7578 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -1.5590 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 2.2246 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -2.0549 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 2.4236 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 1.4906 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -2.7659 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -2.4369 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 2.9401 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 2.3925 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 2.5102 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -2.4077 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -2.1211 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -2.6853 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 3.0241 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 3.0527 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 2.0430 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 2 6 -1 8 1 M END $$$$ XEO01053 Fenvalerate -OEChem-04222009343D 52 54 0 1 0 0 0 0 0999 V2000 -0.5673 -4.9509 -0.6058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.5163 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 2.0496 -1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 0.3122 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.8488 -3.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 0.3454 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3874 0.7859 1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 -0.9952 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 2.1466 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 -0.2474 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 1.4086 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -1.3649 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -1.8060 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 2.4715 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9307 -2.5956 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -3.0368 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.5318 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.4316 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.3794 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 3.7387 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.4354 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 2.1227 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 3.7948 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 2.6431 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -0.8567 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 -0.8194 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -2.0308 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -1.9966 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 -3.2080 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -3.1907 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 0.2829 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 0.9099 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 2.9429 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 2.1285 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.4208 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -0.4071 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 0.0972 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 -1.2159 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.7380 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -1.5059 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 3.4515 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -2.8943 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -3.6778 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 0.4436 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 4.6408 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 4.7349 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 2.6928 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 0.0925 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.0455 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -1.9844 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.1377 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 -4.1074 -1.3020 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 $$$$ XEO01054 Fonofos -OEChem-04222009453D 29 29 0 1 0 0 0 0 0999 V2000 0.0706 -0.6941 -1.6383 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9758 -1.9794 1.5134 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -0.7739 0.0261 P 0 0 2 0 0 0 0 0 0 0 0 0 1.6634 0.7425 0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -1.1848 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1281 -1.1264 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 1.7933 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 -0.2900 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2096 3.0644 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 1.0447 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -1.3082 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 1.3611 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -0.9919 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 0.3427 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -2.1951 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -0.5114 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0875 -1.3140 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 -0.1462 0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 -1.8802 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 1.5538 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 1.9423 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 3.8980 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 3.3248 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 2.9305 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 1.8540 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -2.3545 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 2.4002 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0408 -1.7847 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 0.5891 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO01055 Heptachlor -OEChem-04222009353D 22 24 0 1 0 0 0 0 0999 V2000 0.0545 -2.7730 0.8537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 1.6621 -1.6566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -1.2178 0.0635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -1.6772 -2.2148 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -0.8696 -0.4643 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.3095 3.0558 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.4436 1.4990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -0.5941 -0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4913 0.6813 -1.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1145 -1.1109 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9828 0.6931 -0.6921 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3190 -0.8333 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -0.1266 0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4313 -0.0894 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 0.9848 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 1.7869 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.3496 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -1.3394 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.5758 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -0.3666 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 2.8206 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 1.9989 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END $$$$ XEO01056 Heptenophos -OEChem-04222009493D 27 28 0 1 0 0 0 0 0999 V2000 -1.8110 -2.9903 -0.5421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8759 0.5032 -0.0970 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -0.6752 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 0.6346 1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -0.2089 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 1.7835 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1727 0.6050 0.7162 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4330 -0.3044 0.6604 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5108 1.8177 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -0.5503 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -1.3455 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 0.3536 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 1.5119 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -0.5309 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -0.6041 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 0.8695 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 -0.5532 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 1.9562 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 2.7349 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 -0.0429 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 2.1702 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.2526 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.9581 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5057 -1.2719 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 0.2608 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -1.3684 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 -1.0190 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ XEO01057 Isocarbophos -OEChem-04222009523D 34 34 0 1 0 0 0 0 0999 V2000 4.0423 0.0128 -1.3974 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 0.7451 -0.0240 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7941 -0.0004 -0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.3871 -0.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 2.3748 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 1.0765 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 0.4235 1.5697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 1.2181 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -0.9872 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -0.8233 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 0.1303 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 0.8894 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 2.0435 0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -2.2347 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -1.9068 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 -3.3181 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 -3.1542 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 3.1234 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.7761 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 1.7972 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4323 0.2812 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 0.2986 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 2.9292 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 2.3930 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 1.4537 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 -2.3998 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -1.8425 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 -4.2904 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -3.9990 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 0.7447 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 0.7119 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 2.9604 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 2.8480 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 4.1841 0.4129 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-04222009533D 38 37 0 1 0 0 0 0 0999 V2000 -0.5220 -0.7932 -1.1623 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 -2.7414 -1.0876 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3056 -1.1792 -0.1200 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.4251 2.7519 0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -0.6052 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -1.6062 1.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 2.1556 -1.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 0.0582 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 -0.8211 1.3441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 0.5965 -0.2622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7545 0.6666 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 1.8976 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -0.3422 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 4.0439 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 -1.5272 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 4.8616 1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8394 -1.7102 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 -2.9619 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 -2.7441 1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 0.4307 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 0.5375 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.6538 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 4.5450 -0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 3.9322 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 -1.1325 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -2.4898 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 5.8579 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 4.9662 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 4.3637 2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5365 -2.4109 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 -0.7525 -0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -2.0874 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -3.7671 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4429 -2.0391 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 -3.2187 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -3.6492 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -2.6429 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -2.8250 2.7693 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 $$$$ XEO01059 Methamidophos -OEChem-04222009353D 15 14 0 1 0 0 0 0 0999 V2000 1.4095 0.0064 1.0296 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 -0.5624 -0.0517 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.9811 0.7547 -0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -1.5453 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 -1.1495 1.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 0.6303 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 1.8659 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -1.9393 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -1.3985 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 0.9634 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 1.4734 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -0.1586 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 1.5458 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 2.5473 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 2.3940 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO01060 Methomyl -OEChem-04222010053D 20 19 0 0 0 0 0 0 0999 V2000 3.3198 -0.0927 0.2662 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 0.5985 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -1.4500 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 0.4929 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -0.1557 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 0.5982 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 2.0893 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.0854 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -0.2377 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -1.7574 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 2.3045 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 2.5255 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 2.5660 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 1.4947 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -1.1662 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 0.1361 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 0.3844 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -2.2772 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.7129 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -2.3271 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END $$$$ XEO01061 Mipafox -OEChem-04222009433D 27 26 0 0 0 0 0 0 0999 V2000 0.0006 0.0302 -0.3809 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 1.5948 -0.1673 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.2313 -1.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 -0.4717 0.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -0.4738 0.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 -0.1597 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -0.1638 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 1.1946 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 -1.2662 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -1.2524 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 1.1993 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 -0.1222 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -0.1309 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -0.3519 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -0.3568 1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 1.4315 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 1.2075 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 1.9979 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 -2.2349 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 -1.0641 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 -1.3565 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 -1.0363 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -1.3352 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 -2.2279 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 1.9932 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 1.4479 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 1.2195 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO01062 Monocrotophos -OEChem-04222010053D 28 27 0 0 0 0 0 0 0999 V2000 -1.8697 -0.3783 0.3180 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 0.9370 0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 0.1515 0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -0.5525 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -1.5936 1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 1.0369 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -1.2294 0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 0.9772 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -0.0535 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 2.3051 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 0.0049 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -0.7229 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 0.5529 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -1.4353 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -1.0146 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 2.2056 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 2.8890 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 2.8852 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -2.0375 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -1.6097 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 -1.0195 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 -0.2027 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 1.3639 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 0.9103 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 0.2302 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -0.5010 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 -1.8163 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 -2.1760 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO01063 Arthodibrom -OEChem-04222009363D 20 19 0 1 0 0 0 0 0999 V2000 0.9473 -1.5028 -1.7502 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 0.3309 -0.8080 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -1.3316 1.3586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 1.5544 1.3875 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6627 -0.1736 -0.3579 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -0.0793 0.3117 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6682 -0.1165 0.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8462 1.2649 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 -1.3495 -1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 0.0317 -0.5249 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2271 0.1055 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6542 -1.1927 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 2.4585 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.9107 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6741 -1.2616 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -2.1287 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -1.0106 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 2.4958 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 3.3098 -0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6742 2.5229 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO01064 Parathion -OEChem-04222009303D 32 32 0 0 0 0 0 0 0999 V2000 1.9557 0.1399 -2.3937 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 0.0334 -0.4535 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -0.7736 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -0.7111 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 1.4362 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 1.2555 -0.2871 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3098 -0.8666 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 0.0991 -0.0337 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3868 -0.5591 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -2.1030 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 2.4431 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 0.7162 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -1.6186 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -0.1238 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 0.9346 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -1.4004 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -2.5351 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 3.6332 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -2.6467 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -2.3165 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 2.0454 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 2.7528 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.5640 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -2.6143 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 1.9426 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -2.2484 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -3.6068 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -1.9867 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -2.3142 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 4.4314 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 4.0248 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 3.3414 1.9374 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-04222009463D 36 36 0 1 0 0 0 0 0999 V2000 0.6069 -1.5288 -0.1789 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.0991 1.9743 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -0.8005 0.1912 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3309 2.1329 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 0.2799 -0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -1.9756 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.2212 -1.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -0.2061 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9506 -0.5896 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 1.1011 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.1994 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.3220 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.5528 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -1.6754 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -1.2907 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 3.4379 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 4.4582 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 0.7931 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -3.1843 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -0.0692 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 0.3598 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -1.6265 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 -0.2570 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -2.2502 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 -1.5668 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 3.4763 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 3.6518 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 4.4185 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 4.2460 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 5.4696 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 0.0009 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 1.5647 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 1.2456 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -3.9473 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -3.5272 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -3.0353 1.3355 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-04222010013D 37 36 0 0 0 0 0 0 0999 V2000 -0.3697 0.3407 -2.5015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -0.1349 0.6191 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 -0.4409 -0.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -1.8290 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.3147 -0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 1.2581 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -1.2468 1.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 0.2041 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 -0.0593 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 1.4763 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -0.7496 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 -0.7643 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 2.5584 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -0.4220 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -0.7507 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -1.4571 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6769 -0.6505 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 2.3528 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7178 0.8803 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 -0.6978 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7398 1.7493 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 1.3808 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 -1.7145 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 -0.1524 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2984 -0.9756 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9294 2.3304 -1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 2.7124 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 3.5070 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 -1.7801 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -2.3639 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -0.8046 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -0.9688 -1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0017 -1.5130 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -0.2002 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 3.2144 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 2.1277 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 2.6091 -0.1658 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-04222009483D 35 35 0 0 0 0 0 0 0999 V2000 1.4989 0.4104 -0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -0.9813 1.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -1.7978 -0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.5302 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -0.6924 -0.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -0.4282 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 1.6954 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 1.6613 0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 0.4777 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -0.5939 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 2.9610 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 2.9202 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.7884 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -3.0545 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -0.3867 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 -1.2109 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 0.2778 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 3.4134 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 2.8130 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 3.6721 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 2.7104 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 3.4042 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4808 3.6139 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 -2.7941 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -1.1802 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -1.3869 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -3.2625 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -3.0335 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -3.8992 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 -1.9684 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9594 -1.7079 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -0.5438 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -0.4563 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 0.9645 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 0.8488 -1.7060 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-04222009483D 33 33 0 1 0 0 0 0 0999 V2000 -5.8775 -0.7625 -0.7999 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.4512 1.8018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.1171 0.3216 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 0.2030 -0.4445 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.1585 0.8798 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -1.3455 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 0.3312 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 0.2296 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 0.8011 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7504 0.0589 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 0.5236 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -1.6540 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 1.1723 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -0.5057 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -3.1568 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 0.7885 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 -0.8894 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -0.2424 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 0.3125 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -0.8298 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 1.8634 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 0.7249 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.1397 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 0.4799 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -1.0025 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 -1.2728 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 -1.1846 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -1.0407 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -3.4308 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -3.5578 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -3.6381 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 1.2938 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -1.6939 -1.8210 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 $$$$ XEO01069 Pyrethrins M END $$$$ XEO01070 Tebufenozide -OEChem-04222009533D 54 55 0 0 0 0 0 0 0999 V2000 -3.9272 0.7258 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 1.2918 -1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 1.4484 0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 1.1492 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 2.8885 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0559 3.1467 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 3.6192 0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 3.3582 -1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 0.4991 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 -0.9104 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 1.0931 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -1.6580 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -1.4553 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 0.7759 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 -2.9904 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -2.7878 -1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 -3.5553 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 1.2312 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 0.0373 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 0.1896 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -3.8116 2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0455 -3.3917 -2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 0.9349 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.2591 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 -0.1278 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -1.4413 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 4.2225 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 2.7133 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 2.7309 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 3.5676 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 3.3082 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 4.6917 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 2.9181 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 4.4463 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9324 3.1047 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 1.0122 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -1.2132 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 -0.8547 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -4.5952 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 1.8168 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3347 -0.3589 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -4.3225 2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 -4.5627 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -3.1890 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -4.1721 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -3.8322 -3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -2.6396 -3.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 1.2898 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 -0.8485 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5373 0.6859 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -0.1782 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -2.2827 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3889 -1.6392 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 -1.4073 -1.0181 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 $$$$ XEO01071 Thiamethoxam -OEChem-04222010053D 28 29 0 0 0 0 0 0 0999 V2000 4.5868 1.9018 -1.1725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 1.1657 0.4309 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -2.7959 -0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 2.0306 0.9437 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8040 2.6401 -0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -1.1425 0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 -0.4671 -0.6416 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 1.0856 0.8247 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 -0.5759 -0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 1.9417 0.3490 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4437 -2.4557 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -0.1131 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -0.8918 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 -1.7970 -1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 -0.4815 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 0.5061 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -1.2609 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 0.7099 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -2.4879 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -3.2345 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -1.7994 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -0.1385 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 -2.0947 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -1.8029 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 1.2283 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 0.8066 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -0.0438 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -2.3387 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 17 1 0 0 0 0 9 18 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 2 4 -1 10 1 M END $$$$ XEO01072 Trichlorfon -OEChem-04222009383D 20 19 0 1 0 0 0 0 0999 V2000 3.2288 0.6477 0.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 -1.6782 1.1937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -0.7081 -1.4454 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 0.0717 -0.4660 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 1.1667 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -1.1894 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 1.8868 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -0.2745 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 0.6963 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8189 -0.1963 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 1.5051 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -1.9277 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 1.0059 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 1.6160 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 1.9931 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 2.2036 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.6181 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -2.4171 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 -1.2686 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -2.6899 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO01073 Dimethoate -OEChem-04222009333D 24 23 0 0 0 0 0 0 0999 V2000 0.0215 0.1939 -0.9200 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 -0.4721 -1.5672 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -0.1260 -0.2398 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 1.1262 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 -1.2963 0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 1.5861 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -0.7256 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 0.2305 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 0.4553 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 2.4285 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -2.6332 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -0.7672 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -0.7079 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 1.0473 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -1.6118 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 3.1527 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 2.6450 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 2.5197 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.6661 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -3.1589 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -3.1312 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -0.9857 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 0.1859 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 -1.5687 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO01074 Endosulfan -OEChem-04222009343D 25 27 0 1 0 0 0 0 0999 V2000 1.6508 -2.7579 -0.1253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.7575 -0.1267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 -0.0003 1.1098 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -0.0009 -1.7514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -1.7097 2.3632 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 1.7112 2.3626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 0.0001 -0.4762 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 -1.2156 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 1.2156 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 0.0000 0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -0.7898 -1.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0656 0.7895 -1.3279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0146 -1.1231 -0.1142 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0150 1.1229 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0981 -0.0003 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 -0.6689 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 0.6696 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -1.5059 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 1.5059 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.1054 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 1.1048 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.2974 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -2.5886 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 2.5886 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 1.2976 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$ XEO01075 Myristicin -OEChem-04222009363D 26 27 0 0 0 0 0 0 0999 V2000 2.7824 0.0131 -0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 -2.2032 -0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 2.3416 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.4104 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -0.0011 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 -1.2666 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 1.0963 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4354 -1.5047 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 0.8826 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7104 -0.6144 0.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -1.3852 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5241 -0.4984 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 3.1225 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4675 0.4279 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -2.5086 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 1.7278 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -1.6078 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 0.0940 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4609 -1.4929 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -1.7451 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3367 -1.2281 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 4.0895 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 3.2909 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 2.6267 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 0.4508 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6998 1.1748 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO01076 Phorate -OEChem-04222009373D 30 29 0 0 0 0 0 0 0999 V2000 -0.4690 -0.4430 1.6247 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -0.2662 0.8485 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.1348 2.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -0.0333 0.8185 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 -0.9591 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 1.4373 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -2.3620 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 1.9582 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 0.0078 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 0.2775 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -2.9627 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 3.3238 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 0.1564 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 -2.7898 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -2.5820 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 1.2830 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 2.0453 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 1.0633 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -0.5996 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 1.3194 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8557 -0.3378 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 -4.0472 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 -2.7424 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -2.5309 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 3.7550 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 3.2571 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 4.0046 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9951 -0.8798 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 0.7794 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1897 0.4882 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 M END $$$$ XEO01077 Ethoprop -OEChem-04222009343D 32 31 0 0 0 0 0 0 0999 V2000 -1.7223 -0.9075 0.9001 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -0.9088 0.9011 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.4114 -0.2094 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 1.1813 -0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -1.2133 -1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -0.4770 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 -0.4762 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4344 -0.7909 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -0.7905 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -0.4287 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6154 -0.4342 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 2.1329 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 3.5244 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 -1.0408 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 0.5888 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 0.5897 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -1.0392 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4929 -1.8581 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 -0.2316 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 -0.2282 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 -1.8570 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 0.6392 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -0.6595 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 -0.9931 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -1.0021 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 -0.6648 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 0.6328 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 1.9952 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 1.9978 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 4.2858 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 3.6702 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 3.6728 -0.7275 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-04222009473D 41 41 0 1 0 0 0 0 0999 V2000 -5.0348 -0.4772 -0.7598 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.1527 0.7460 P 0 0 1 0 0 0 0 0 0 0 0 0 0.5533 1.1520 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 1.1914 0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 -0.5025 2.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 -0.8522 -0.5607 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -1.7420 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -1.9834 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -3.0546 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 0.7659 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 -0.7909 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -0.3983 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 2.0540 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 1.5417 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -0.0172 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8381 1.1491 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -2.0488 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 2.9018 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9502 0.9586 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -1.2781 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -1.3431 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 -2.6363 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 -2.4578 -2.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -1.0406 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -2.8951 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -3.7372 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -3.5614 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -1.0078 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 1.4594 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 2.6983 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 2.4496 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 1.7656 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -2.5242 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -1.8395 1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -2.7798 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6830 3.5811 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 3.4918 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 2.2688 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 1.8508 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 1.1427 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 0.7577 -0.2075 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-04222009473D 36 35 0 0 0 0 0 0 0999 V2000 -2.7292 -0.4584 1.2630 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 -0.5059 1.7953 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -0.0456 1.9175 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -0.0171 0.8299 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 -0.9418 -0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 1.4419 0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 0.0404 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3166 -0.8254 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -0.1693 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 1.5180 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0829 -0.1131 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -2.3356 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 2.0029 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -2.9374 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 3.3465 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 -1.8960 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 -0.6716 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 -0.5753 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5057 0.4346 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4167 -1.2198 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8323 0.1219 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 1.7015 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 1.8903 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 2.1468 0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -0.7230 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 0.9438 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -2.5132 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -2.7979 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 2.1331 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 1.3313 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -4.0150 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -2.7591 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 -2.4717 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 3.8076 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 3.2365 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 4.0230 -0.3847 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 $$$$ XEO01080 Ethaselen M END $$$$ XEO01081 Thioxotriazole copper(II) -OEChem-04222010003D 14 14 0 0 0 0 0 0 0999 V2000 -2.6540 0.0000 -0.0841 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.0000 -0.3876 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 -1.1696 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 1.1696 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -1.1911 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 1.1910 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 0.0001 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.2630 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -2.0914 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 2.0912 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 1.2633 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 0.0000 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -2.0530 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 2.0530 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END $$$$ XEO01082 CP-461 M END $$$$ XEO01083 AR-9281 -OEChem-04222010093D 52 55 0 0 0 0 0 0 0999 V2000 0.4817 -0.7055 1.5762 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8506 -0.1821 -0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 -0.1812 -0.6131 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.6360 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.2695 -0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 0.0005 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 0.5668 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 1.3248 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.1192 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 0.3755 -1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 1.1306 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -1.3044 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 1.6896 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 -0.7415 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 0.0127 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -0.5242 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2711 -0.9818 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 0.2690 1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 -1.7771 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 1.1012 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -0.8994 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0382 0.5337 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5252 1.7786 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 0.8313 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 2.1278 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0184 -2.0504 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 1.2961 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 -0.4066 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 0.9235 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.0684 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -2.1249 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -1.6231 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 1.8490 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 2.6327 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 -1.5478 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 -0.6248 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 0.1426 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 -0.2508 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -0.0557 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -0.3954 -1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -1.6213 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.8930 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 -0.0470 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -2.2248 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8545 -2.6015 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 1.9422 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 1.5216 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -0.5316 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9111 -1.4924 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 2.6631 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 1.7074 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6044 1.8815 0.1623 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-04222009313D 32 34 0 0 0 0 0 0 0999 V2000 -1.4066 0.2404 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -0.5082 0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0589 -0.0666 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 0.6473 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 -1.0206 1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -0.3312 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 0.7135 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -0.1620 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 2.0931 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.3696 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -1.5532 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 2.6158 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 1.7609 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -0.5056 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 -2.4079 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -1.8852 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 0.8653 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -0.5328 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 0.6709 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6827 1.6586 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -2.0109 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -1.1492 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 0.0498 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 -1.3010 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 -1.1714 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 2.7771 0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -2.0032 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 2.1915 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 3.6898 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -0.1192 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -3.4821 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -2.5513 -0.1532 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-04222010083D 52 56 0 0 0 0 0 0 0999 V2000 -1.5973 0.0519 0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 2.0183 0.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2411 0.6444 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -1.0487 1.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 4.4576 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -2.3878 1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 3.1318 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -2.0862 -1.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 0.7139 1.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -4.1247 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9244 -1.7417 -3.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 0.3878 -2.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 1.2959 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 2.2565 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2502 -0.1863 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 0.7742 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 1.5814 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 3.5089 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.4885 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -1.4386 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 -0.7639 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 2.8340 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -1.7258 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 3.7960 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 -0.5533 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -0.6878 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.2178 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 0.1945 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0812 -0.5339 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -1.7402 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -2.9473 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 -1.7410 -2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2317 -0.8545 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5001 0.5579 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2847 0.0333 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 -2.9476 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7842 1.2583 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -2.7007 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 4.7712 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 0.3957 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 -1.7279 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 5.2575 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 -2.0147 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 4.0404 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -1.2629 -2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 1.2499 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -3.8922 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -2.3409 -2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 0.3563 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 -3.9373 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -2.6611 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -0.0678 -3.5258 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-04222010043D 44 48 0 1 0 0 0 0 0999 V2000 -2.4417 1.9025 -2.7884 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 -1.7458 1.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0829 -0.6599 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 0.4604 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1703 -0.8673 -0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 1.5410 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4274 1.7520 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5971 0.3209 -0.7018 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3813 1.5343 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 0.4602 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 2.5134 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -0.7783 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 2.3897 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 0.1014 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 0.4966 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 -1.9545 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -0.7559 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 0.7345 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3656 -0.6799 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -1.9064 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -0.9523 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3891 0.5182 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7959 -0.3323 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 -0.6255 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 -1.5562 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -1.9107 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 2.4404 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 2.3667 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 0.4860 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 0.5388 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 1.9714 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 3.0791 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -1.7793 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 2.8303 3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1209 1.4595 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -2.9235 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -1.2535 1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -2.8490 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 0.9965 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3234 -2.5300 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4154 -1.1519 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -2.4404 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -2.5405 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7015 -1.6584 -0.0900 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 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 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 $$$$ XEO01087 1,2,4-triazole -OEChem-04222009433D 8 8 0 0 0 0 0 0 0999 V2000 0.5509 0.9639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -0.2183 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -0.4827 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.7981 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -1.0609 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 1.8191 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 1.6215 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 -2.1300 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO01088 Tcpobop -OEChem-04222009383D 32 34 0 0 0 0 0 0 0999 V2000 -5.7525 1.7765 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 1.7764 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -3.6021 0.0047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -3.6022 -0.0047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7559 1.6325 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 1.6325 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -0.6686 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -0.6686 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 1.6328 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 1.6330 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 1.6332 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 1.6332 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 1.6326 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 1.6328 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 0.4062 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 0.4061 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 0.3602 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.3602 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 -0.8949 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -0.8950 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 -2.0370 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -2.0371 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 -1.8713 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -1.8713 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2325 1.6347 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 1.6346 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 1.6337 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 1.6339 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4594 -0.9845 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4594 -0.9847 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 -2.7229 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -2.7229 -0.0009 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 $$$$ XEO01089 1,4-naphthoquinone -OEChem-04222009433D 18 19 0 0 0 0 0 0 0999 V2000 -1.0551 -2.6722 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 2.6720 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -0.6988 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.6988 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 -1.4477 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 1.4475 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -1.3975 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 1.3977 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 -0.6671 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.6667 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 -0.6968 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 0.6972 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -2.4838 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 2.4841 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -1.2204 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 1.2199 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.2387 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6047 1.2393 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01090 1,5-benzothiazepine -OEChem-04222010103D 18 19 0 0 0 0 0 0 0999 V2000 -1.1621 -1.6782 0.7329 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 1.5021 0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -0.7096 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 0.6976 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -1.4065 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 1.3689 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -0.7193 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 0.6690 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.1282 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 1.2527 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 0.1515 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -2.4932 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 2.4564 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5513 -1.2681 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 1.2089 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6322 -1.8916 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8179 1.9780 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 0.4217 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01092 RHC-80267 -OEChem-04222009373D 62 63 0 0 0 0 0 0 0999 V2000 -4.2448 -0.4320 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -0.4605 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 -1.1548 2.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -1.1757 -2.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 0.7609 0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 0.7279 -0.9056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -2.5383 0.5141 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -2.5563 -0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8298 3.7640 -1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 3.7266 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 4.0391 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 2.3525 -2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 2.3218 2.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 4.0043 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3716 3.0086 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 1.2891 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 1.2484 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 2.9637 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 1.6230 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 1.5840 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -3.7088 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -3.7567 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 -3.7427 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -3.7327 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 -3.7092 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -3.7198 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -1.3520 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -1.3743 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 3.8891 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 4.4985 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 3.8368 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 4.4692 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 4.0237 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 5.0428 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 2.1772 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 2.2723 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5862 2.1439 3.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.2570 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 4.0040 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 5.0028 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4562 3.0991 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1375 3.1585 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7036 0.3110 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.2943 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 1.2385 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 0.2758 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 3.1169 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 3.0388 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -2.7968 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -4.5603 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -2.9037 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 -4.6630 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -4.6505 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -2.8878 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -2.8512 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -4.6105 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 -3.7454 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 -4.5803 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -4.5969 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -3.7599 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -2.5802 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 -2.5997 0.4961 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 $$$$ XEO01093 1,6-hexamethylene diisocyanate -OEChem-04222009453D 24 23 0 0 0 0 0 0 0999 V2000 5.8902 -0.4591 -0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 0.4941 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6433 -0.1566 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 0.1396 -0.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -0.0812 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 0.0736 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 1.1279 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 -1.1535 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 1.0299 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -1.0237 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7656 -0.3063 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 0.3153 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.9972 0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -0.1954 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 0.9765 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7847 0.2145 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 1.2171 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 2.0444 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -2.0490 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -1.3000 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 1.9390 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 0.9878 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -1.9423 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0935 -0.9310 1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 2 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END $$$$ XEO01094 13-cis-retinal -OEChem-04222010063D 49 49 0 0 0 0 0 0 0999 V2000 -7.6370 2.2256 -0.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 -0.7139 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8032 0.0269 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 1.5208 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 0.0452 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 2.1247 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 1.3219 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 -2.1275 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -0.8572 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 -0.6904 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 2.1184 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 -0.1348 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -0.8086 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -2.2712 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -0.2066 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 -0.7799 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -0.0640 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4598 -0.5544 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6619 -2.0058 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5528 0.1986 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 1.6320 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5454 -0.3868 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2071 -0.1320 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 1.7205 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 2.0033 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 3.1356 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 2.2336 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5783 -2.5822 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 -2.0917 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 -2.8129 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 0.1127 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 -1.3283 -2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -1.4814 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.7241 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 2.7700 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 2.7598 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 1.4999 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 0.8927 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -2.7705 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -2.3962 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -2.8440 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 0.8491 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 -1.8218 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 0.9807 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 -2.2152 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 -2.6646 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7218 -2.2825 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5413 -0.2484 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 2.1471 -0.6524 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-04222010053D 52 54 0 1 0 0 0 0 0999 V2000 -4.3003 -2.5264 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4181 -0.9575 0.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1463 -0.8796 -0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 0.4727 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 0.0749 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2047 0.6590 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5170 -0.2101 -0.3831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7395 -1.3999 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 0.9384 -0.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1662 -1.6782 -0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4088 2.1559 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -2.2546 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 0.1248 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 2.9890 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 2.4117 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -0.1459 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 0.3115 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 0.4093 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8727 3.1773 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -0.0094 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -0.5162 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1271 -1.3153 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 -0.2293 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -1.6021 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 0.6459 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -1.8670 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -1.4308 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3265 0.8955 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -1.7140 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 2.2862 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 2.5694 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 -3.2683 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -2.3869 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 -0.1454 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 1.1145 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.5897 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 4.0229 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0341 3.0232 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.8733 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 -0.5049 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 1.2875 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 0.4163 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -0.3682 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 0.3653 1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 -3.4190 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 2.8023 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 4.2197 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -1.8780 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 0.0485 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -1.7170 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 -1.2366 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7862 -2.6674 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 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 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 10 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 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 1 0 0 0 0 9 18 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 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-04222010043D 51 51 0 1 0 0 0 0 0999 V2000 3.8738 -3.3495 -0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 1.9280 -1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 1.1680 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -0.0362 -0.0758 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5122 0.5085 1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -1.5033 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 0.0549 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -2.1625 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -1.7904 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 -1.1199 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 1.9615 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -1.1472 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -2.1728 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -1.5626 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9325 -1.3839 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 2.8772 0.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 3.0069 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 -1.5371 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 -2.2123 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3111 3.6099 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 3.4986 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2227 -0.7139 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 2.0782 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 0.5211 -0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.0513 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 0.3180 1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7214 0.9902 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -1.3925 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -2.8690 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.3008 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 2.1786 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -0.0698 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 -1.5606 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -3.2513 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1762 -0.4839 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -1.9715 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1062 -2.4598 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6462 -0.9911 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 1.8331 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 3.3012 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 4.0079 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0559 -0.4595 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -3.2949 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 3.2121 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 4.6724 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 3.9297 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.0717 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0903 0.3687 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5541 -1.1051 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0166 -0.8969 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2171 1.0136 -1.2009 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 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 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-04222009523D 80 84 0 1 0 0 0 0 0999 V2000 6.2323 -1.9196 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -2.4968 0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -3.0027 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9876 -1.6697 0.8865 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 1.0785 0.2959 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1241 -0.6856 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5947 -0.3584 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3964 1.2796 -0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9899 0.4742 -0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0846 2.1324 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3287 0.0820 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 1.8527 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 0.2526 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 0.2901 -0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3774 1.5929 0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0394 2.6211 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -2.0252 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 2.7812 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -1.3967 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 1.2684 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 -1.2476 -0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4066 -0.8828 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -2.0022 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 1.3632 -1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 -0.9145 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -1.0994 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 1.8290 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 -0.6807 -0.4683 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7662 0.6426 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 0.7913 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 1.0578 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 1.5370 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 -0.7380 -1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0594 -1.8070 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5236 -0.4581 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 0.4852 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 3.1337 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 2.1814 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 2.6454 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.9414 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 0.4228 -1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 3.4705 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 2.7452 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -2.3135 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -2.8506 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 3.7168 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 2.9026 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 0.6924 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 0.9844 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 2.3191 2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8216 -1.3244 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5719 -1.3523 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 -1.5304 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6297 0.0502 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1101 -3.0403 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6242 -1.5576 -2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 0.4884 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 1.4354 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 2.2546 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -1.7948 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 -1.1703 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -1.9378 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 2.0556 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 2.7168 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 0.5610 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7586 0.8639 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 0.3155 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3170 0.6253 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 1.8713 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2498 0.9345 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.7221 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 2.1307 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 0.7523 2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 1.3417 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 2.4874 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 -1.6538 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -0.7139 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 0.1040 -2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 -1.6313 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 -3.7491 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 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 0 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 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 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 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 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 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 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 0 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 $$$$ XEO01099 1-aminobenzotriazole -OEChem-04222009313D 16 17 0 0 0 0 0 0 0999 V2000 -1.5485 -0.3639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9219 1.6981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 0.9054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -1.5036 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 -0.4285 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 0.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 1.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 -1.1476 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -2.5238 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 2.2677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 -1.9378 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 0.4189 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 -1.5122 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -1.5125 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01100 3-Methylsulfonyl-dde -OEChem-04222009543D 32 33 0 0 0 0 0 0 0999 V2000 4.8788 -2.4041 -0.0853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 2.4013 2.1866 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 2.5983 1.9842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4393 -1.7045 -0.9799 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 1.2353 -1.7216 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 2.1975 -1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 1.6924 -2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 0.0678 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -0.2007 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.5136 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -0.6195 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 -0.0271 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 -1.1178 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 0.2875 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 -1.5555 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -1.8048 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -0.8979 1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 0.3250 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 1.6879 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -1.4167 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -0.1935 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -1.0646 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 -0.4403 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -1.3198 2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 0.9488 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.1379 -3.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 -0.5424 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -2.5313 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -1.1816 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 1.0982 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 -2.0939 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 0.1134 -2.2193 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-04222010083D 65 68 0 1 0 0 0 0 0999 V2000 -7.6399 -0.3968 0.6203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7725 0.0933 0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -0.4305 0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1177 -0.0734 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 -0.7461 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6800 1.2880 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 0.6809 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 -1.1892 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4577 -0.8683 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1160 1.1638 -1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 0.8525 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -1.0164 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0178 0.4834 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 -0.0401 -0.7957 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5838 -0.2651 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -0.0939 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -0.2447 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0932 -1.4246 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.5508 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 -2.3260 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -1.7222 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3344 -0.2493 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 1.9287 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5129 0.3456 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 2.5048 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5641 1.7132 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5417 -0.5182 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0820 -0.7217 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -1.7702 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0182 -0.1810 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 1.7344 -1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 1.9933 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 0.0667 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 1.6881 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -1.5883 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -1.9407 -0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0926 -1.2945 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 -1.5639 -0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5119 2.1584 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1263 0.5871 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 1.5938 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 1.2619 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -2.0049 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -0.3924 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 1.1322 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0204 0.3492 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 0.6267 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -1.1184 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 0.6314 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 0.8333 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.9009 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 0.5851 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -1.1704 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -1.9198 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5909 -1.2982 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 -3.3161 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4919 -2.4810 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8691 -2.2814 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9094 -1.8614 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 2.5634 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 3.5708 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4779 2.1681 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0345 0.4409 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0303 -0.8556 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3048 -1.2553 -0.2117 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-04222009353D 30 31 0 0 0 0 0 0 0999 V2000 0.7497 -2.4962 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.4174 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -0.1704 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.4852 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 2.1553 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 2.2591 -0.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -0.0212 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 0.0412 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 0.9558 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 0.8637 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -1.4581 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 -1.2526 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.2421 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -0.3632 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -2.8115 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 2.9586 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 0.8751 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.8723 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 0.1423 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -1.2570 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -2.1302 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -1.3630 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 1.1482 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 2.1756 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 1.3301 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 2.4643 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -2.7697 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -3.3523 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -3.3564 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 4.0367 -0.1255 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 $$$$ XEO01103 1-methyl-4-phenylpyridinium -OEChem-04222009483D 25 26 0 0 0 0 0 0 0999 V2000 3.1308 0.0000 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3427 0.0009 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 0.0004 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.0362 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 -0.0350 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 0.0352 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 -0.0351 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 1.2075 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.2073 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -0.0009 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 1.2070 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 -1.2080 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -0.0007 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 0.0654 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 -0.0622 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 0.0658 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -0.0578 2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 2.1580 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -2.1574 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9461 -0.5500 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 -0.4917 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9162 1.0397 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 2.1469 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 -2.1483 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -0.0012 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01104 1-methylxanthine -OEChem-04222009523D 18 19 0 0 0 0 0 0 0999 V2000 -0.4837 -2.4782 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 1.8139 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.3572 0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 1.6179 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -1.0124 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 1.2174 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -0.5534 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 0.8096 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.2535 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 1.0768 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -0.9717 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9564 0.0908 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 2.6232 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -1.9791 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.4778 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 -0.2395 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 -1.7224 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 0.0017 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01105 1-phenyl-1,2-propanedione -OEChem-04222009443D 19 19 0 0 0 0 0 0 0999 V2000 1.4403 -1.8638 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 0.6930 1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -0.2727 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 1.0830 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -1.2322 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -0.6861 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 1.4793 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 -0.8360 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 0.5197 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.3278 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 0.7882 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1052 1.8576 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -2.2937 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 2.5347 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -1.5830 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 0.8282 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -0.0585 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 1.2351 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.5416 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01107 NSC 703786 -OEChem-04222009563D 29 31 0 0 0 0 0 0 0999 V2000 0.5877 -1.5791 -0.3061 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 1.1530 0.2605 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.9499 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6311 0.7330 -0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 0.1771 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -0.0070 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 -0.7344 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -0.9128 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 0.4212 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 -0.9558 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 0.5337 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0064 1.4451 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 1.6234 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 1.1401 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -1.6364 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -1.9187 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 0.4690 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -0.9013 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 -1.9127 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 2.3091 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 2.6169 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 2.2108 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -2.7061 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 -2.8375 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1798 -1.7731 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2303 -2.0853 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 -1.4085 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 1.6604 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -0.0365 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01108 2-(4-nitrophenyl)-4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazole -OEChem-04222009363D 40 43 0 0 0 0 0 0 0999 V2000 5.7125 -3.5244 0.1439 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2407 -1.2865 -0.5014 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.3248 0.6588 0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 1.1505 -0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -1.0637 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 3.8707 -0.1547 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6804 -0.2872 0.0088 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9763 0.8646 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -0.5056 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -0.0381 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 -1.2832 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 -0.1018 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 1.8873 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.2009 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 0.9361 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -1.6122 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -1.7116 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 2.3341 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 2.4316 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -1.2624 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 0.8746 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -0.2246 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 -2.3695 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 -2.4689 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 -2.7979 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 3.3185 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 3.4117 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 2.0756 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 -2.0191 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7421 1.8003 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -1.2862 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -1.4639 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 1.9335 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 2.1087 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -2.1339 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 1.7000 1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -2.6257 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -2.8025 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8761 3.7007 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 3.8677 1.9056 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-04222009523D 30 31 0 0 0 0 0 0 0999 V2000 -0.2206 -2.4792 -1.7811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -3.2582 0.7380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -3.2581 0.4575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 2.1310 -0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 2.1053 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.8632 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 -0.0716 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.0479 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -2.3507 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 0.3020 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 0.7418 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 0.2950 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -0.1657 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 1.0422 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 1.4758 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 1.0354 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.5682 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 1.4090 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 1.3889 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -1.0317 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 0.0262 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 0.8162 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 0.0757 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -0.7527 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 1.3270 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 2.1121 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 1.3288 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 0.5026 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 2.3007 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 2.6167 0.4735 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 $$$$ XEO01111 2,3,4,4'5-pentachlorobiphenyl -OEChem-04222009493D 22 23 0 0 0 0 0 0 0999 V2000 -0.1483 2.5979 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 2.5159 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -2.9438 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 -0.2641 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 -0.1628 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -0.1114 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.1250 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 1.0750 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -1.3400 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -0.1322 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -0.1297 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 1.0328 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -1.3819 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -0.1956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -0.1442 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -0.1417 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.1491 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -2.2677 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1280 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1235 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -0.1494 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -0.1449 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$ XEO01112 2,3-dibromopropyl-2,4,6-tribromophenyl ether -OEChem-04222010123D 41 42 0 1 0 0 0 0 0999 V2000 7.0125 1.2471 0.1883 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.0124 -1.2452 0.1963 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.2141 2.4342 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7471 -1.1861 2.4509 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -2.7962 -1.3583 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 2.7801 -1.3912 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 1.6122 -2.9468 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -1.6463 -2.9318 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 -2.2375 -0.0135 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 2.2370 -0.0282 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 0.0141 1.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 -0.4197 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 0.4271 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 0.8551 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -0.8494 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 -0.6888 -0.3028 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1853 0.6850 -0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3232 -0.2112 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 0.2252 1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 0.6273 1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 -0.6149 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 -1.8915 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 1.8871 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1873 -0.2335 -1.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 0.2130 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 1.6593 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -1.6571 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 -2.2955 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 2.2893 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -0.1019 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -1.2770 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 0.1212 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4405 1.2835 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5772 1.5878 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 -1.5901 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -0.6040 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.0055 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 0.5813 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1883 -0.0195 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 3.0940 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -3.1081 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 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 25 1 0 0 0 0 8 24 1 0 0 0 0 9 27 1 0 0 0 0 10 26 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 17 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 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 35 1 0 0 0 0 17 25 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 19 20 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 38 1 0 0 0 0 24 39 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 41 1 0 0 0 0 29 40 1 0 0 0 0 M END $$$$ XEO01113 Topaquinone -OEChem-04222009543D 24 24 0 1 0 0 0 0 0999 V2000 0.1448 -2.6939 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 1.1706 1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 1.8096 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4602 2.1479 -0.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 0.2242 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -0.8333 -0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -0.7821 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 -0.5189 0.0929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0311 -0.4585 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 -1.4932 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 0.7543 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 0.9349 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -1.3127 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 1.0632 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 -0.0121 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -0.1614 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 -1.8157 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -1.1471 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 1.5371 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3892 -0.7530 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7755 -1.8054 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 -2.0896 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -3.3041 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5775 2.1099 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 M END $$$$ XEO01115 2,6-di-tert-butylphenol -OEChem-04222009483D 37 37 0 0 0 0 0 0 0999 V2000 -0.0004 -1.7068 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -0.3885 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.3591 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 0.3693 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.3618 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -0.3429 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 0.6206 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -1.2738 1.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 -1.3140 -1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 0.4724 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -0.6309 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.7540 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 1.7423 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 1.7566 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 2.4470 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6466 0.0834 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 1.2548 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 1.2427 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 -0.6916 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6259 -1.6879 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -2.1291 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -1.7503 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -0.7536 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -2.1500 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.1093 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 0.7733 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 1.3676 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.3070 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 -1.1448 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -1.2504 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -2.0746 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -1.7205 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0988 -2.5617 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 2.3546 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 2.3558 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 3.5333 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -1.9812 -0.8616 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-04222009503D 75 78 0 1 0 0 0 0 0999 V2000 7.7941 -1.4700 0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2074 -1.6738 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 1.1690 -0.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1718 0.0153 -1.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7005 0.0964 -1.0753 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2774 0.0986 0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9617 0.8085 -0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0301 1.0630 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 0.2204 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6148 -0.0038 -2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.1204 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 0.3952 -1.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.0827 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 1.8793 -0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1545 2.5765 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 -0.7053 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 -0.1936 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 -1.2828 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 1.6679 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -0.9647 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 -0.3885 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 1.4562 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -1.3899 0.7985 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7997 2.3097 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8919 0.1671 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 -0.1848 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8771 -1.5040 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9654 -1.4798 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -2.7198 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -0.9314 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 1.0184 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -0.8916 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1593 -0.0899 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 0.1212 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 1.8657 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -0.9910 -2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.7157 -3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.1403 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 0.9419 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 1.2127 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 -0.4447 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -0.9180 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 -2.0173 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 2.7728 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 3.3681 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 2.7660 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 2.7263 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -1.1353 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 0.5541 2.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -1.9466 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 2.3592 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 1.7512 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 2.0397 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 -1.7367 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -0.0635 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 0.5694 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -0.7406 2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 2.2745 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 1.3417 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.3835 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 1.4559 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 2.8413 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 3.0217 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 0.2908 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -0.6596 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 -2.1142 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9982 0.6364 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 -0.2287 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4806 -2.3728 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 -1.4342 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5539 -0.6203 2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -2.7383 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5799 -3.6500 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 -2.7391 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1569 -1.7126 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 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 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 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 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 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 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 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 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 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 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-04222009543D 75 78 0 1 0 0 0 0 0999 V2000 7.6961 1.7984 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4402 3.7440 -0.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -1.2970 -0.0601 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1605 -0.3851 1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6918 -0.4312 1.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2355 -0.0202 -0.3744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9644 -1.0518 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0045 -0.7840 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -0.0891 -0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5964 -0.7484 2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -0.7712 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -1.0634 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 0.5029 2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -2.0114 -0.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1035 -2.7946 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 0.5310 0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 0.7098 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 0.7971 1.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -1.5514 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9052 0.8516 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 0.9651 -1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -1.6605 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 1.6573 -0.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8048 -1.9901 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8569 -0.2684 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 -0.0133 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 1.3441 -0.4637 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0096 2.4951 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3311 1.5348 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 0.6575 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -1.4486 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 1.0389 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -0.0279 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 0.2338 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -1.3950 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -1.6245 2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 0.0722 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -0.3062 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -1.8067 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -2.0352 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -0.3118 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 1.4593 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 0.0469 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -3.0372 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 -2.9654 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 -3.2245 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -3.3930 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 1.6841 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 0.1868 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 1.2568 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -1.6268 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 -2.1772 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 -2.0058 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 1.4104 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4834 -0.0805 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 0.0250 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 1.5862 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0758 -2.4091 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4954 -1.7541 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 2.6639 -0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 -2.6320 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -0.9793 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -2.4048 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -0.1592 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 0.4820 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 0.9088 -0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3976 -0.0710 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9435 -0.8130 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7975 1.3734 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9618 2.4026 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 2.5364 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 2.4419 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4600 1.6007 0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9296 0.6907 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2670 3.9848 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 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 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 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 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 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 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 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 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 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 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 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 $$$$ XEO01119 2-amino-1-methyl-6-phenylimidazo(4,5-b)pyridine -OEChem-04222009313D 29 31 0 0 0 0 0 0 0999 V2000 -2.7071 0.9881 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -1.1677 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -2.0590 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 0.4917 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -0.3480 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 0.6902 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 0.0669 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -0.0602 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 2.4280 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.6632 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.0792 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 0.0793 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 0.3571 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 0.3575 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 0.4963 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 1.7323 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 2.9070 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 2.7223 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 2.7212 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -2.4913 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 -0.0260 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -0.0257 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 1.4715 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 -0.1685 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7389 0.4652 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7403 0.4659 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 0.7128 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 M END $$$$ XEO01120 2-bromopalmitate -OEChem-04222009523D 50 49 0 1 0 0 0 0 0999 V2000 8.4488 -1.4632 -0.0028 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 2.0234 -0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 1.2633 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 -0.5758 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7393 -0.0601 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 0.0611 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5162 -0.6394 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 -0.3996 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -0.1252 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8509 0.2574 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 -0.7623 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1131 -0.2322 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 -0.2449 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3659 0.4463 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -0.8929 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6231 -0.0175 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -0.3095 -0.4072 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8742 0.6289 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2164 1.0421 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -1.6647 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 -0.3773 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -0.2990 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.0336 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 1.1523 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 -0.1725 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -1.7331 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -0.4001 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6807 -1.4892 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -0.1805 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 0.9635 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 -0.3210 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 1.3468 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 0.0324 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -0.5706 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -1.8504 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2019 -1.3195 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 -0.0238 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -0.4221 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 0.8405 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2684 1.5349 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4592 0.2207 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -0.7801 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -1.9709 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7170 -1.1073 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5446 0.2304 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9110 -0.2484 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8266 1.7192 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9996 0.3719 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7609 0.2840 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8505 2.9146 -0.2051 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 $$$$ XEO01121 2-bromophenol -OEChem-04222009423D 13 13 0 0 0 0 0 0 0999 V2000 2.4775 -1.1480 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 1.7730 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 1.2593 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 -1.4676 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 0.3227 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 2.3199 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -2.5341 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 0.6550 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 -1.7699 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 1.3142 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01122 2-butenal -OEChem-04222009583D 11 10 0 0 0 0 0 0 0999 V2000 -2.3537 0.2370 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -0.3976 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 0.2099 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.3239 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.3731 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -1.4838 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -0.1152 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 -0.1143 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 1.3041 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 1.4073 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2553 -1.4754 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 M END $$$$ XEO01123 GW9662 -OEChem-04222009593D 28 29 0 0 0 0 0 0 0999 V2000 -0.8410 -3.3811 0.5342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.5347 -1.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 1.8004 0.0608 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0876 2.7682 -0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 0.1221 0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 1.7600 -0.1918 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9707 -0.7384 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 0.4654 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -0.7654 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 0.3337 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 0.5352 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 -1.8722 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 -0.5985 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 -1.8023 0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 -0.3989 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 1.2691 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -0.1898 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6213 1.4785 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 0.7489 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 1.3379 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7777 0.6950 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 -0.5814 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 -2.6770 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.1415 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 1.8427 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 -0.7573 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 2.2094 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4504 0.9118 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 M CHG 2 3 -1 6 1 M END $$$$ XEO01124 2-desamino-2-methylaminopterin -OEChem-04222009553D 53 55 0 1 0 0 0 0 0999 V2000 7.8655 2.0939 -1.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 1.4677 2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 1.7731 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 -3.5843 -0.9651 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2035 -2.6223 0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7083 0.9104 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 0.0063 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 0.3881 0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -2.1208 -0.2913 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6190 -1.3242 -0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2013 0.9694 -0.4208 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 2.4397 0.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 1.1231 -0.0627 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8994 -0.1309 0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7872 -1.3421 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 1.1038 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.8164 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 1.6741 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 0.2775 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 -0.3927 1.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 0.4299 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 0.9336 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 0.1604 1.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 0.6641 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5515 -2.5567 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -0.6432 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 0.1487 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -1.8832 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3861 -1.1120 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 1.1426 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4644 -0.2768 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8329 -0.5337 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 1.9161 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9620 0.1216 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 -0.4286 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 -1.6340 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 -1.0777 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 0.5297 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 0.3915 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -1.3050 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 0.3293 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.2619 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 0.1129 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -0.1363 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 0.7658 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -2.7337 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1454 2.4654 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9743 -4.3677 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4542 -0.9843 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3071 0.3956 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7907 -1.2160 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3153 3.1551 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 2.5191 1.2206 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 6 13 1 0 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 $$$$ XEO01125 2-ethynylnaphthalene -OEChem-04222009543D 20 21 0 0 0 0 0 0 0999 V2000 0.5691 -0.5854 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 0.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7897 -0.9403 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 1.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -1.5596 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 1.1387 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7815 0.0407 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 1.3873 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -1.1890 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 0.1576 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -0.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3195 -0.6550 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -1.9925 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 2.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -2.6181 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 2.1851 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 2.1634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -1.9522 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 0.4454 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3466 -0.9365 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 3 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO01126 2'-hydroxychalcone -OEChem-04222009593D 29 30 0 0 0 0 0 0 0999 V2000 2.3895 -1.1527 -1.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -1.9940 1.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3145 -0.1676 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -0.2099 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -0.3429 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -0.8706 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 0.6520 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -0.7808 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 -0.1766 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 0.3265 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 1.1680 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 -1.0401 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 1.3213 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.1585 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 1.7157 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 -0.4923 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2163 0.8856 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 0.7832 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -1.7796 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 0.8055 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 0.2090 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 1.8550 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 -2.1166 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 1.9691 1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6114 1.6797 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2087 2.7889 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9494 -1.1385 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 1.3121 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -1.1395 -2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 29 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ XEO01127 2'-hydroxyflavanone -OEChem-04222009553D 30 32 0 1 0 0 0 0 0999 V2000 0.3429 -0.9760 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 2.7128 -0.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 1.4944 1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 0.2222 0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0191 1.3335 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -0.1021 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 1.6130 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.4584 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -0.7777 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 0.5507 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2658 -1.0658 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 0.5880 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 -1.8950 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 0.2401 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -0.5285 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 -1.3764 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -1.7681 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 -0.7235 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 0.5175 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 2.2513 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 1.0480 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -1.5797 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 1.5404 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -2.8644 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 0.7411 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 -0.4345 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 -2.1243 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -2.6359 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6341 -0.9647 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 1.8365 2.1286 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 $$$$ XEO01128 Isopropanol -OEChem-04222009353D 12 11 0 0 0 0 0 0 0999 V2000 -0.0004 1.3572 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0177 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2599 -0.6878 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -0.6871 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.0646 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -1.7139 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -0.1484 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -0.7138 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 -1.7132 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -0.1471 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -0.7131 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.3242 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M END $$$$ XEO01129 2-tert-butylhydroquinone -OEChem-04222009453D 26 26 0 0 0 0 0 0 0999 V2000 0.9726 -2.2161 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 1.5331 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 0.5446 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 0.0645 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 2.0881 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.0029 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 0.0697 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.2794 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 1.0267 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0687 0.6109 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3485 -1.6951 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -0.7499 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7995 2.4298 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 2.5201 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 2.5311 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 0.2346 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 0.4676 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6037 -1.0766 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 0.5048 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 0.3729 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -1.0157 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 2.0964 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 -2.7521 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 -1.0867 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.1020 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 1.0698 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO01130 DY-9760e -OEChem-04222010083D 66 70 0 0 0 0 0 0 0999 V2000 8.7845 -1.1578 2.3844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -4.1710 0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5781 -3.2344 0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 1.0253 -0.6035 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 0.4674 -0.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 0.9943 -1.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 1.4261 -1.4743 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2758 2.5930 0.7381 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 3.9769 1.8397 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 -0.2879 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 1.5648 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -0.1856 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 1.7296 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 0.9235 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 0.4511 -1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 0.2880 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8309 0.3609 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -0.7497 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -0.3037 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6388 -0.2863 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8536 0.6844 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 -2.0671 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 1.8974 -1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 -1.1075 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0218 -0.4564 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7698 -0.7121 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -2.8901 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2368 0.5144 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 -2.4164 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8209 -0.0559 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 2.6675 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 3.5109 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 3.4052 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -5.1696 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8518 -3.2293 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 -0.7077 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 -1.0059 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 0.9097 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 2.5482 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 0.3818 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 -1.1961 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 2.0538 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 2.5132 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 0.2479 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 1.9095 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 1.1319 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -0.5443 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4205 1.1365 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -2.4409 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 2.5883 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 1.3164 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 -0.7386 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7038 -0.7419 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 -0.0259 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 -1.7287 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8592 0.8274 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9003 -0.1809 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0978 2.0476 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 3.8212 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8946 3.5346 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -4.9600 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -6.1344 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -5.2274 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -2.2330 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6656 -3.9337 2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 -3.5486 2.5279 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-04222009383D 39 42 0 0 0 0 0 0 0999 V2000 -3.3303 -0.0768 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6727 -0.8986 -1.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 0.2717 1.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -0.6443 1.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 1.4684 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 1.3127 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 -0.0074 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.0722 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 -0.6673 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 2.6501 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -0.6686 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.3827 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 3.7065 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 3.5770 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -1.9550 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -0.9984 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 0.1626 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -2.0422 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 -2.1705 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -0.3904 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 -2.5952 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6319 -0.5754 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8693 -1.7693 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -0.7739 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 0.8259 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 2.7662 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3502 2.3046 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 4.6460 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 4.4150 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 -2.6644 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 1.2355 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -2.6948 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 -3.0692 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 -1.0826 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 0.5042 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 0.2522 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 -3.6688 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -2.1998 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 -1.8683 -2.0308 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-04222010113D 32 33 0 0 0 0 0 0 0999 V2000 -4.9800 2.0987 0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -2.0990 0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 -2.3458 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 2.3455 -0.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 -0.3251 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 0.3247 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.2777 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 -0.2779 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -0.4893 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 0.4919 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 0.9444 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -0.9446 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -1.2977 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 1.2975 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 1.0949 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 -1.0952 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 -1.1473 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 1.1471 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 -0.1275 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 0.1271 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 1.5381 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 -1.5333 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 1.7510 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 -1.7504 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -2.2527 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 2.2521 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 -2.8686 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 2.8683 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 2.9296 -1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 -2.9297 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 -1.2265 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1992 1.2263 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 28 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 17 1 0 0 0 0 3 30 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 31 1 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 3 0 0 0 9 22 1 0 0 0 0 10 21 1 0 0 0 0 11 18 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 16 2 0 0 0 0 13 25 1 0 0 0 0 14 15 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-04222009593D 30 31 0 0 0 0 0 0 0999 V2000 -4.9869 1.6420 0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -2.0059 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 2.5298 -0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 -0.7432 -0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.2780 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 0.0770 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 -0.5670 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 0.3597 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 1.0023 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 1.0027 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -1.2929 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -1.1202 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 0.7304 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -1.0194 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 1.2763 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -1.3922 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -0.4668 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 0.2652 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 -1.6235 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 1.4095 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 1.9391 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 1.8103 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -2.2949 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 -1.8608 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 -2.3263 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 0.4716 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8863 1.2908 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6797 -2.8281 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 2.5392 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0092 -1.6137 -0.6417 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-04222010133D 32 33 0 1 0 0 0 0 0999 V2000 3.5784 0.4415 1.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 0.3495 -0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 1.5762 -1.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 -2.1754 0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 0.2485 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 1.3523 -0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0130 -1.1333 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 1.0291 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -0.2288 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -1.3295 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -0.4480 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 0.3582 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0149 0.1707 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -0.6212 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 0.7852 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 -0.7987 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 0.6078 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -0.1842 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 2.2994 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 1.8822 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -2.3360 -0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -1.3488 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 1.3952 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 1.2845 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 2.3187 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 1.2183 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -3.0071 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 -1.1016 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 1.4050 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -1.4112 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 1.0862 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8548 -0.3213 -0.0575 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-04222010053D 38 39 0 0 0 0 0 0 0999 V2000 -4.7248 -2.2186 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9457 2.4709 0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 -0.5753 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -0.3353 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 0.1019 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.9651 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 -1.4084 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.5821 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -1.1746 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 1.1989 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 0.3400 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 0.1290 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -0.9779 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 0.9543 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -0.3532 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 -1.2054 0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 0.7266 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1162 -1.9078 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 3.5174 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1597 0.3345 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 1.7760 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1161 -2.4280 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 -1.6041 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 1.3463 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4075 0.3753 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 -1.6551 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 1.8003 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 -2.0451 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 1.4268 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6548 -2.8549 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3593 -1.2993 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4626 -1.4493 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 3.4347 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 4.4601 0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 3.5768 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 1.3504 -0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9869 0.2993 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 0.0077 -0.3259 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-04222010113D 61 63 0 0 0 0 0 0 0999 V2000 0.0920 0.1893 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6563 -0.1055 -0.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -2.2372 0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 -3.9852 0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -3.7374 0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 3.1720 -0.7733 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1945 0.9537 -0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 -2.2991 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 0.0393 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -0.5818 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 -1.9295 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3317 1.4857 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4409 -0.6929 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -2.6662 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -0.4018 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 -2.5594 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -1.6883 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 -2.0429 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.5360 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.4038 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 3.3225 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 -0.6514 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 1.1527 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 0.8057 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -2.7722 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 2.0389 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 1.6919 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 4.2082 2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 3.5382 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 2.3087 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 0.4459 -1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 -3.3425 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 3.4008 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 1.6891 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 1.7088 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3012 -2.6151 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 2.3127 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 -1.0768 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1033 -1.4404 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 0.9510 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 0.3406 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -3.5687 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -1.9866 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 -4.3112 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 2.5155 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 1.8570 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 5.2612 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 4.0542 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5049 3.9963 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 3.3883 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 4.5713 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9601 2.8769 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 1.2739 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 0.0604 -2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6257 -4.1051 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 -3.7766 -1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7456 1.6565 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 -2.6955 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 4.1116 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 2.4851 0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 3.8673 1.1732 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 $$$$ XEO01137 3,7-dihydroxyflavone -OEChem-04222010053D 29 31 0 0 0 0 0 0 0999 V2000 -0.0948 0.8390 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -2.5420 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -3.0333 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 2.4715 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -0.7449 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 0.5561 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -0.2165 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -1.5158 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.2252 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -1.8694 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -0.9728 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 1.6396 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 1.4162 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1895 0.1126 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 0.4270 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 0.4419 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 0.8447 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 0.8598 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8717 1.0612 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 -1.9803 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 2.6561 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 -0.0715 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 0.2629 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3593 0.2894 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 1.0017 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7138 1.0284 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 1.3865 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2737 -2.1784 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 2.1346 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO01138 3-ketolithocholic acid -OEChem-04222010043D 65 68 0 1 0 0 0 0 0999 V2000 5.7142 2.9203 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 2.9267 0.2843 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1368 0.8647 0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 -0.9856 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1955 -0.5087 0.8925 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2855 -0.9038 0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9619 -0.2625 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4998 -0.5849 -0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3743 -0.4841 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3238 -0.2998 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -0.5872 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -0.9758 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 -0.1374 0.8968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9912 -0.4779 2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -0.8375 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -0.7463 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 0.1363 -1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -2.5216 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 -1.0178 -0.8413 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7440 -2.1016 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 1.3931 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 1.6517 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 2.0431 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -0.4597 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -0.6813 -2.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 1.0687 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2303 1.5690 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 0.5939 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -1.9943 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 0.8246 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3396 0.6103 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4694 0.7865 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -0.6261 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -1.6345 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5819 0.0131 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -0.3667 2.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 -2.0175 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 -0.5077 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -1.0218 3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 0.5855 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -1.7781 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -0.0516 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -0.3579 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 -1.8295 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 -0.1452 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -0.2146 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -2.8086 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -2.9294 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -3.0542 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 -2.1092 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 -2.4272 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 -2.3337 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -2.7276 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 1.6401 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 1.8544 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 2.0881 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 2.0725 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6794 -0.8420 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 -0.8532 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 0.3383 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -1.3960 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -0.7610 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 1.4937 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 1.4696 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 3.2585 0.6593 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 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 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 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 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 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-04222010083D 33 35 0 0 0 0 0 0 0999 V2000 -1.4144 0.6777 -0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.8377 0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -2.7166 0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -1.3940 -0.5028 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4773 0.6625 0.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -0.3790 -0.1031 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6707 -0.5046 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 -0.5550 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -0.3843 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 0.7376 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -1.7040 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 0.6506 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -1.6921 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -1.6121 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 0.6979 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 -0.4099 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 -1.5648 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -0.2639 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 1.9900 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5625 0.9899 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 2.1145 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 2.8217 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -2.6619 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 1.5222 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 -2.5219 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 -2.4460 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 -1.1277 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 2.8707 -0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6440 1.0912 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2174 3.0885 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 3.3985 -0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 2.3759 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 3.5008 0.1523 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 $$$$ XEO01140 3-methylpyridine -OEChem-04222009423D 14 14 0 0 0 0 0 0 0999 V2000 1.1215 -1.2018 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -0.0030 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -0.0443 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -1.1694 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 1.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -0.0052 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.1507 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 0.8100 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -0.9500 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8417 -0.0253 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 -2.1454 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.1478 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -0.0537 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ XEO01141 3-methylquercetin -OEChem-04222010033D 35 37 0 0 0 0 0 0 0999 V2000 -0.5812 -0.8939 -0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5296 2.6164 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 1.7783 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5824 -0.5629 1.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 2.8316 -0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8278 -2.9639 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 -0.8961 -0.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.4980 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 0.2460 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -0.7467 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -0.0531 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 1.5037 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 1.7115 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9483 0.5871 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.9125 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 -0.1692 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1911 -0.2201 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 -1.8278 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -0.5804 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 -0.4521 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 -0.5030 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -0.6190 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 0.6281 2.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -2.8855 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -0.0417 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 -0.1331 -2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 -0.5126 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9739 -0.6320 -2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 3.3990 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9817 2.5161 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 -2.7203 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0808 -0.9808 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 1.3564 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 1.0631 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 0.3703 3.0577 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 $$$$ XEO01142 3-morpholinopropyl isothiocyanate -OEChem-04222009543D 26 26 0 0 0 0 0 0 0999 V2000 -4.3807 -1.7788 -0.3876 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4183 -0.8485 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 0.2730 0.3247 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 0.2053 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 0.8272 -0.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 -0.3495 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 1.3097 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -0.2701 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 -1.4185 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 1.8778 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 0.8078 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 -0.6355 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 1.6385 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0881 1.2170 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -0.8164 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 0.4078 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 2.1256 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 0.8930 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 -1.0553 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 0.1530 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -1.8404 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -2.2428 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 2.4278 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 2.6259 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 1.2899 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 0.0474 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO01143 Bay K 8644 -OEChem-04222009323D 40 41 0 1 0 0 0 0 0999 V2000 3.7532 0.1953 -1.3732 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -0.7801 -2.0452 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.3321 -1.5288 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 2.9285 -1.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 2.9038 1.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -2.5607 -2.2472 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0237 -3.2915 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 -0.3152 0.4452 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -2.4820 -1.0126 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3837 -0.1087 -0.2819 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2371 1.0896 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 -1.3645 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -0.3224 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.9365 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -1.4566 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -0.2099 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -0.6360 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 2.4103 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 2.0395 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -2.6741 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -0.4133 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 0.1255 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -0.8394 2.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -0.7281 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 4.2210 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 0.1340 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -0.3876 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.7290 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8153 1.8023 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 2.1553 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 3.0077 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 -3.5588 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 -2.4813 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7812 -2.9237 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 -0.3316 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -1.0844 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -0.8866 3.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 4.1761 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 4.9499 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 4.5274 -2.3546 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-04222010043D 54 56 0 0 0 0 0 0 0999 V2000 7.5528 -1.4732 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9473 0.7652 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -1.8096 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 0.9616 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -1.5352 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -0.3510 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 -0.5166 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 0.7661 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 -2.8082 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -2.4822 1.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 1.4709 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 1.9983 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -0.6015 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 1.9032 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 0.5366 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 1.7910 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6026 0.4083 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.3557 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 0.3297 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 0.1997 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -1.0638 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 1.3426 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 -1.1872 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 1.2193 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -0.0456 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 -0.1742 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 -2.4232 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6139 -1.3494 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9152 -0.2491 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 -0.5574 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -2.3407 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -3.1937 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -3.6783 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -1.8077 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -3.3773 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -2.7955 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3632 2.4602 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 0.8031 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 1.5608 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9282 1.7366 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 3.0105 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5118 2.0491 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -1.5770 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 2.9044 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 2.6945 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 1.2712 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.4943 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 0.2533 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 0.3644 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -1.9607 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 2.3338 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -2.1908 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 2.1210 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5273 -1.5489 -0.0925 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-04222009373D 39 42 0 0 0 0 0 0 0999 V2000 5.2169 -3.4193 0.1029 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1964 -0.4894 0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 1.1009 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -1.1098 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 3.9320 -0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 0.8479 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -0.5208 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -0.1044 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -1.2690 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 1.8956 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -0.2033 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 -1.5973 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -1.6671 -1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6791 -1.3116 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 0.8092 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 2.3681 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 2.4409 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -2.3236 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 -2.3935 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 -1.4076 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2153 0.7133 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8388 -0.3952 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -2.7219 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 3.3781 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 3.4478 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 2.0163 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 -1.2944 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 -1.4190 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 -2.1106 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3694 1.6795 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 1.9682 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 2.0991 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -2.5792 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -2.7035 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -2.2759 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8085 1.5035 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 3.7810 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 3.9058 1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 -1.3190 -0.4264 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-04222010013D 45 49 0 0 0 0 0 0 0999 V2000 -4.6887 2.3989 -1.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 2.6481 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4977 1.8846 -0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.3023 -0.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 0.8649 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -1.9815 -0.6169 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 -0.2182 0.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.1783 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -1.1656 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 0.8142 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -0.0570 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 1.2815 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 1.8846 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 0.1622 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 0.9598 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 2.0271 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -2.2843 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 1.5744 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 1.3730 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 -0.8361 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 2.8804 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0281 -3.5523 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7102 1.5855 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 -0.6235 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 0.5874 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -4.5794 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4906 -3.0053 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -4.3089 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0199 0.8094 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -2.1642 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 1.1791 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 0.5953 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 1.6886 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.1630 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -1.7854 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7126 2.3779 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9074 3.9580 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -3.7666 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 2.5367 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6966 -1.4397 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7009 -5.5882 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4566 -2.7416 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9522 -5.0937 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5447 -1.1193 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 -0.0853 0.3136 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-04222009563D 33 34 0 0 0 0 0 0 0999 V2000 -4.7092 -1.1672 -0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -1.8640 -0.4459 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9315 0.9643 0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 0.4153 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -0.5655 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 0.4942 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 -0.4344 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 -0.2199 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 1.7414 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 0.0766 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 0.4600 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 0.0675 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -0.0056 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -0.3979 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 1.1063 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 2.0869 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2835 -0.9313 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 -1.8267 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 2.5284 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.9781 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 0.7935 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 0.0938 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 -0.0272 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -0.7274 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 1.3832 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 3.1194 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5081 -1.4058 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9798 -0.1007 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 -1.6834 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -1.8929 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 -1.1076 1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -2.3537 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9536 -2.5580 0.4437 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 $$$$ XEO01149 4-aminobenzhydrazide -OEChem-04222009463D 20 20 0 0 0 0 0 0 0999 V2000 -2.2522 1.4108 0.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 -0.8008 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -0.2869 -0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -0.7195 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 0.1624 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 1.2703 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -1.0948 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -0.1361 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 1.1210 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -1.2442 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 0.3178 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 2.2576 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -1.9774 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 1.9917 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -2.2277 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 -1.6771 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 -1.1980 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 0.5161 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -0.9545 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -1.4679 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 M END $$$$ XEO01150 4'-bromoflavone -OEChem-04222009313D 27 29 0 0 0 0 0 0 0999 V2000 6.3022 0.5427 0.0505 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 0.8496 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -2.7871 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -0.4465 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 -0.3197 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 0.7640 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 -0.1140 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -1.6900 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 -1.5442 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -0.4737 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 1.9574 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.1003 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 1.0691 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 0.7217 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 1.9346 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -0.9051 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 1.2644 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 0.2772 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -2.4554 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -1.4081 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0931 2.9062 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -2.0252 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 1.8516 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 0.7082 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5674 2.8626 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 -1.6818 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 2.1905 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01151 4-chloromercuribenzenesulfonate M END $$$$ XEO01152 4-chlorophenylbiguanide -OEChem-04222009463D 24 24 0 0 0 0 0 0 0999 V2000 -5.1053 -0.4610 0.3404 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.3858 -0.7013 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 0.8014 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 0.7095 1.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 -0.1457 -0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.5585 0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 0.1840 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 1.2712 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 -1.1014 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 1.0712 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.3014 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4291 -0.2150 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.6160 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -0.2561 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 2.2765 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -1.9530 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 1.9272 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 -2.3092 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 0.9009 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 0.5914 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 0.7547 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 -0.9572 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -1.8089 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 -2.3136 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 13 2 0 0 0 0 3 13 1 0 0 0 0 3 14 2 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01154 4-oxoretinoic acid -OEChem-04222010063D 49 49 0 0 0 0 0 0 0999 V2000 -5.3546 2.9045 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2064 1.3732 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2653 -0.0323 -0.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6101 -1.1454 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 -0.3507 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 -0.1823 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 0.7802 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1818 -1.9945 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -2.1040 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.1321 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 1.7047 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 -0.7866 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 2.1402 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 -0.1747 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.7172 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.0980 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.0629 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 -0.5078 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 0.2490 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2529 -0.1013 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5688 -1.4579 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 0.7997 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6417 0.6320 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3853 0.0725 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5821 -1.0161 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 1.3524 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7434 0.4176 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -2.6077 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 -1.3718 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -2.6787 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -1.5488 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 -2.7033 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -2.8092 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -1.7672 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 2.6775 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 2.8855 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 1.7010 -1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 0.7845 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -2.5049 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 -2.8221 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 -2.1033 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 0.9320 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 -1.4799 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 1.2303 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2465 -1.5154 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -1.7116 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 -2.2466 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 1.7427 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1852 1.3076 1.2605 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-04222010043D 50 50 0 0 0 0 0 0 0999 V2000 -4.8280 2.9614 -0.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4585 1.0886 1.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -1.0936 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 -0.2302 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -0.1948 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 0.8961 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 -1.9508 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 -2.0428 1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.1207 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 1.7590 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 -0.8625 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 2.0686 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 -0.2939 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -0.8931 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -2.2919 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -0.1631 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -0.5473 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.2686 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -0.0228 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 -1.3697 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 0.9239 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 0.8694 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 0.2047 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1562 -0.8505 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 1.5166 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 0.5278 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -1.3380 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -2.6787 -0.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 -2.5165 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -2.5931 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 -2.7909 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -1.4855 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 -1.8547 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 2.6098 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 2.8146 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 1.5778 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 0.6778 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -2.6885 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 -2.9876 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 -2.3208 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 0.8407 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -1.5327 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 1.2536 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 -2.1720 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 -1.5173 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 -1.5034 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 1.8709 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3338 1.6734 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3716 -0.0702 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 0.3419 2.0327 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-04222010093D 53 55 0 0 0 0 0 0 0999 V2000 -4.8353 -1.0180 -0.5704 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -2.3915 0.4201 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 -1.2610 -1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2475 -0.9405 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0582 2.1141 -2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 3.1568 -0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 -2.2128 0.4012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.4579 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8987 0.8948 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 2.8160 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 2.0738 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.2558 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 1.2002 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 -0.4258 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 -0.0104 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 2.3793 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -0.6510 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0603 0.2132 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 -2.3392 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5163 -0.5255 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 -0.1212 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -0.3170 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8995 0.0875 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -3.0462 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 -1.5066 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -3.0881 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -1.5485 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 4.0823 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4192 1.6761 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 2.5072 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 0.3026 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -2.3592 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 0.8738 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 2.9438 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -0.0221 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -0.3278 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 -0.1180 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5121 -0.4101 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -0.7640 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 -0.0431 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -0.3945 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 0.3272 2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -3.6330 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.9013 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -3.7097 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.9655 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 4.7692 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 4.6171 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 3.8724 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0197 2.3216 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5065 1.7995 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 2.0255 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 2.4084 -2.7786 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-04222009313D 39 40 0 0 0 0 0 0 0999 V2000 0.8115 2.0737 1.5441 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 -1.8114 0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -0.0405 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 -1.3268 -0.4862 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 0.5335 0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -2.5878 -0.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 0.4928 0.6859 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1213 2.2407 -0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 0.5344 -1.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2633 0.5218 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -0.1124 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 1.4660 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.4570 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 0.7404 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 -1.0799 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -0.2347 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 0.6740 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.4672 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 -0.5535 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 -0.6862 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3824 1.0801 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 1.0761 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -0.2655 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1905 -1.0198 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 0.5614 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 2.0785 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 2.1599 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -1.1632 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 0.4381 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 1.5078 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 0.0868 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -1.7611 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -1.6868 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -2.4981 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -3.2362 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3451 2.7554 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4597 2.6165 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -0.3285 -1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 0.9864 -2.4484 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-04222009313D 46 45 0 0 0 0 0 0 0999 V2000 -6.4669 -0.0293 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 0.9367 0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -3.4738 0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -2.7513 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 -2.4770 1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -3.7110 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -3.1806 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 1.4904 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 0.7803 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 -3.0012 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 1.6700 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 0.5834 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 -2.4062 -0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 2.3491 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8360 -1.6587 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 2.8856 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 3.5287 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -0.2890 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 2.1938 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 3.0591 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.8293 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 2.6718 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -4.1471 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 -4.0940 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -2.1365 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 -2.0572 1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -1.7899 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3276 -1.8702 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -4.3940 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 -4.3293 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -2.4469 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -3.8538 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -3.7675 2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 2.4697 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 0.9200 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 1.3677 -2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -0.2078 -1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 0.6912 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 2.2520 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -2.1919 -0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -1.6264 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3154 -0.1522 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 4.6146 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 3.3426 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 2.2300 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3019 2.8743 -0.3852 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 $$$$ XEO01159 5-fluorotryptamine -OEChem-04222009553D 24 25 0 0 0 0 0 0 0999 V2000 2.7211 2.4485 0.0966 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -2.3458 -0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 1.5607 -0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -0.6050 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -0.1343 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 0.2136 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.2464 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -1.9683 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 0.7321 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.1351 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -1.1520 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 1.2446 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 0.1173 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0817 -0.3781 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 1.0630 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -2.7045 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -3.2942 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 -0.1129 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 1.3178 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 2.0245 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -2.0290 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9753 0.2256 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 1.9315 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 2.3669 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01160 5-Hydroxyeicosatetraenoic acid -OEChem-04222010023D 55 54 0 1 0 0 0 0 0999 V2000 1.9618 2.2321 -2.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -0.0030 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.3947 -0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -2.8141 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -3.4284 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 0.5262 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 -0.6063 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 -2.2224 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -2.4851 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 1.3154 -1.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1905 -1.4142 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -1.7054 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -3.1528 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 2.0431 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -0.4654 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 0.5604 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 -0.5658 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 1.8921 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 1.7515 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 1.5848 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 2.6500 1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 2.1891 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4793 2.5128 2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -2.0381 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -3.5902 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -3.8196 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -4.2934 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3773 0.1065 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 1.2251 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -1.2836 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -0.1977 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -3.0054 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 -1.4461 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -1.6309 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 -2.0821 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 0.6220 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 -2.2202 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 -1.8876 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -2.3862 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -3.9821 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -2.4325 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 -3.5443 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 2.7651 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 -0.1810 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 0.1454 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 0.9123 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.1782 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.7135 -3.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 2.3201 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 0.6571 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 1.2663 2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 3.3700 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 3.0714 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 3.1463 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 0.5501 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 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 $$$$ XEO01161 5-hydroxyflavone -OEChem-04222009513D 28 30 0 0 0 0 0 0 0999 V2000 0.0999 0.9691 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -1.4171 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -2.6274 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 -0.2810 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2709 0.9146 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -0.2173 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -0.0446 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -1.5422 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -1.4298 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -0.2765 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 2.1247 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 0.9354 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 2.1334 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 -1.0469 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 1.1219 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -0.8838 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 1.2851 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 0.2823 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -2.3545 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 3.0619 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 0.9549 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 3.0744 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -1.9599 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 1.9160 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -1.6621 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 2.1922 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1280 0.4098 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 -2.1914 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01162 ES-936 -OEChem-04222010013D 42 44 0 0 0 0 0 0 0999 V2000 1.0553 -0.6966 0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 3.4617 -0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 1.9546 -0.6529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -0.5597 0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 0.5138 -1.2708 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1839 0.6051 0.9086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -2.0556 0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 0.4356 -0.1094 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1453 -1.0816 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 -0.0772 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -0.7092 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -2.2938 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 -0.8796 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 1.3586 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 -0.0264 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 -3.6611 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -3.0776 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 2.0843 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 1.4576 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -0.4187 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -0.3284 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 -0.2283 1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 4.0661 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 -0.0452 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 0.0551 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 0.1467 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.7495 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.0006 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -4.1661 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 -4.2589 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -3.6555 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 -2.9246 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8918 -2.9777 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -4.0785 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 2.0117 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 -0.4733 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -0.2988 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 5.1501 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 3.7517 1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 3.8487 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 0.0169 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 0.1985 2.2331 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 $$$$ XEO01163 5-methoxyindole -OEChem-04222009453D 20 21 0 0 0 0 0 0 0999 V2000 2.9008 -0.0979 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -0.5758 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 0.6411 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 0.8363 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -1.7888 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 0.7371 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -1.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3737 1.2474 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 1.8620 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 2.5958 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -2.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -1.3660 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -2.4272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9974 1.0010 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 1.2048 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0761 1.7797 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0759 1.7796 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO01164 5-nitroindazole -OEChem-04222009463D 17 18 0 0 0 0 0 0 0999 V2000 3.4652 -0.6736 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9758 1.4664 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -0.6867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 0.5415 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 0.2611 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0636 0.6456 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 0.9801 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 -0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -1.7415 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 -1.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 1.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 2.0276 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 -2.7791 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 -2.2058 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 2.4184 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 -1.4852 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 12 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 2 1 -1 5 1 M END $$$$ XEO01165 CITCO -OEChem-04222010073D 39 42 0 0 0 0 0 0 0999 V2000 -1.2231 5.5987 0.0509 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 -0.7972 2.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7967 -1.2165 -0.5174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 -2.9223 0.0882 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -0.6356 -0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -2.1902 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -0.3640 0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -0.2095 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -1.1452 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 -0.0299 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 -1.6675 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 1.3290 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 -3.5627 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -1.2495 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 -4.1194 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 2.0099 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 1.9687 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 3.3303 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 3.2891 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 0.0834 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 0.5156 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 3.9698 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -0.1354 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -0.0951 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -0.5380 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -0.4975 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 -0.7190 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -4.0803 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -2.2637 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5508 -5.1810 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 1.5255 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 1.4519 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 3.8483 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 3.7748 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 1.1149 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 1.1433 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 0.0054 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 0.0725 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8927 -0.6344 -2.5215 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-04222010063D 51 53 0 1 0 0 0 0 0999 V2000 5.0393 -0.7832 2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -0.1319 -1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.4041 -1.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -3.1227 -0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 -0.8759 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 0.2769 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 -0.9905 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 0.0481 -0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4557 1.5101 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 2.5486 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4548 -0.8571 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.4211 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 2.4499 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 2.3126 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 2.5495 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 2.2393 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 0.2729 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -0.9306 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 0.2880 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -2.0634 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 -0.8797 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 -2.0928 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -1.3394 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 1.4998 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -2.6740 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 1.4906 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 0.2715 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 -0.1130 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 1.6840 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 1.7041 -0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 2.4663 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 3.5520 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9051 0.0951 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0953 -1.6343 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5018 -0.9456 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 -2.5429 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -3.1436 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 -2.6947 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -0.8879 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 -0.9773 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.2819 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 3.2842 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 1.5834 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 2.8862 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 1.8793 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 3.2381 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 -2.9950 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 -0.7377 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 2.4158 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -3.4093 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 2.3918 0.0944 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 $$$$ XEO01167 6,7-dihydroxyflavone -OEChem-04222010043D 29 31 0 0 0 0 0 0 0999 V2000 0.2745 0.7207 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 -0.1399 0.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 -3.1225 -0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 2.4309 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.8285 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.4611 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -0.3476 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -1.9648 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 0.0433 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -1.6327 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -1.0336 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9329 1.5560 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 0.0635 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 1.3555 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 -0.8175 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 1.2759 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 -0.4481 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3228 1.6452 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 0.7831 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -2.4649 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3916 -2.0349 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 2.5604 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2603 -1.7753 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 1.9638 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 -1.1168 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 2.6032 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3186 1.0710 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 0.7252 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 3.2417 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO01168 6-bromoindirubin-3'-oxime -OEChem-04222009583D 32 35 0 0 0 0 0 0 0999 V2000 -6.2133 -1.8659 0.1899 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5246 3.1646 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 0.3824 3.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -0.0335 -1.3836 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 2.0050 -0.4094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 0.5245 2.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 0.7267 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 0.3247 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 -0.1082 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 0.7186 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -0.1932 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 0.2351 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -0.3547 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 2.0200 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0636 -1.4922 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 0.2285 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -0.4596 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -0.7713 -1.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -1.9966 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -1.1475 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1155 -0.8771 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 -1.0302 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -0.0595 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1315 2.8204 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -2.1676 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1544 0.9010 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1756 -0.3523 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -0.8905 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -3.0665 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 -1.0843 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -1.3556 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 2.9655 -0.6105 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 $$$$ XEO01169 6-methyl-2-(phenylethynyl)pyridine -OEChem-04222010013D 26 27 0 0 0 0 0 0 0999 V2000 2.3837 0.8386 0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 0.7743 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 -0.3258 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -0.3932 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -0.0196 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 -1.5444 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -1.5704 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 2.0563 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 0.4344 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -0.3691 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 0.5391 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -0.2646 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 0.1895 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3037 -0.2179 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.1273 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5381 -0.4008 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -2.4580 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -2.5062 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 1.9884 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 2.2868 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 2.8886 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 0.7105 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 -0.7248 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 0.8927 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9776 -0.5367 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 0.2710 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 4 16 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 3 0 0 0 0 M END $$$$ XEO01171 7,8-diacetoxy-4-methylcoumarin -OEChem-04222009563D 32 33 0 0 0 0 0 0 0999 V2000 -1.5906 -1.1761 0.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -1.4075 0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 0.7075 -0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 -2.0874 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 -2.1461 -1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 1.4832 1.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 1.1239 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8497 -0.0678 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 1.2052 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -0.2290 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 2.1793 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 0.8305 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 2.0328 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 0.1355 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6528 2.4731 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -1.1287 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -2.3270 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 1.0776 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 -3.5863 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 0.9072 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 3.1337 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 2.8659 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 0.1602 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 2.7211 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 3.3077 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 2.3895 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 -3.3600 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9969 -4.2920 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -4.0422 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -0.1395 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 1.1912 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 1.5538 -0.3289 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-04222010123D 33 34 0 0 0 0 0 0 0999 V2000 3.9752 -1.7667 0.7883 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.5451 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5437 1.2921 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -1.0066 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 2.8304 -0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 2.1798 1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -1.9381 -1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.6998 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 0.3377 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 0.2562 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.4972 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.8450 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 -0.8937 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 -1.9414 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 0.6683 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 1.7718 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 2.2324 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -2.6357 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3061 -1.5683 -0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 3.3279 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -1.6493 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -2.6935 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -2.8439 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 0.8514 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -3.4916 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -1.9774 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1837 -3.0038 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 2.9104 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 4.0596 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 3.8313 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 -2.2781 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 -2.0971 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 -0.6452 -0.3695 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-04222009573D 30 31 0 1 0 0 0 0 0999 V2000 -1.3363 -2.4298 -0.6231 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 1.6222 0.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -0.5501 0.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 2.4248 1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4604 2.5899 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 0.4426 -0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.0453 0.2818 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -1.3995 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -1.3237 0.6692 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4385 -0.9312 0.5885 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9164 0.5226 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 0.4879 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -0.3735 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -1.8877 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 0.0377 -0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 1.9431 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -0.2667 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -0.9538 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 -1.5564 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9986 -1.0848 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -2.2910 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -2.3496 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -1.3210 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 -0.9171 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 1.1252 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -0.3018 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 3.3959 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 -2.0357 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7026 -0.5972 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 -0.7220 1.0390 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 8 10 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 19 1 0 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 $$$$ XEO01174 7-hydroxycoumarin -OEChem-04222010023D 18 19 0 0 0 0 0 0 0999 V2000 -1.1951 1.1738 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 1.1462 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 1.1684 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.9506 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 0.4417 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 1.1605 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.6360 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 0.4648 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -0.9321 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 -0.9355 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 0.5392 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.7271 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 2.2465 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -2.7203 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -1.4832 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3848 -1.4401 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 0.5073 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01175 7-hydroxyflavanone -OEChem-04222009313D 30 32 0 1 0 0 0 0 0999 V2000 -0.0018 -0.7322 -0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 3.1383 -0.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 -2.4055 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 0.3522 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5167 1.6358 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -0.0466 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 0.8431 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.9849 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -0.4540 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 1.0523 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -1.5467 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 0.4223 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -0.8829 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -1.3400 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 -0.0435 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 0.0547 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -1.2504 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -0.7817 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 0.4854 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 2.4635 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 1.5194 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6603 2.0529 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 -2.5584 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 1.0760 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -1.2511 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 0.1265 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 0.4201 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 -1.8991 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9915 -1.0672 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3379 -2.0802 0.2735 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 $$$$ XEO01176 7-hydroxyflavone -OEChem-04222010033D 28 30 0 0 0 0 0 0 0999 V2000 -0.0171 -0.7134 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 3.1376 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 -2.3879 0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 0.8470 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 -0.4457 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 0.3496 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -0.0498 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 1.9778 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 1.6371 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2558 1.0604 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 -1.5354 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -1.3265 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 -0.0315 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 0.8050 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.2844 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 0.4276 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 -1.6619 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -0.8058 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 2.4651 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 2.0611 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 -2.5451 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 0.1406 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 1.7641 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -1.9675 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 1.0915 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 -2.6214 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 -1.1001 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 -2.0613 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01177 7-methyltryptamine -OEChem-04222009473D 27 28 0 0 0 0 0 0 0999 V2000 0.6344 -1.8760 -0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 0.6478 -0.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -0.5627 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 0.2604 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -0.5882 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -0.1056 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.8708 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -0.1145 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 1.6504 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 0.1704 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 1.2678 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 2.1385 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -1.0175 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -0.8615 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 0.8013 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -2.7987 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -2.7085 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 2.3433 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3464 -0.7446 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 0.9175 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 1.6797 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 3.2097 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 -0.8977 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3024 -2.0726 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -0.7741 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 0.8751 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 1.5157 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO01178 8-phenyltheophylline -OEChem-04222009313D 31 33 0 0 0 0 0 0 0999 V2000 2.1203 -2.7221 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 1.3743 -0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 1.4030 -0.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 -0.6828 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -1.0981 0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 1.1241 -0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -0.7167 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 0.6468 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 0.0451 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 -1.4985 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 0.7537 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 0.0123 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 2.8542 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 -1.3697 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 1.0880 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -1.0947 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 1.0566 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 -1.1258 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 -0.0501 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 -2.0465 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 3.3072 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 3.2527 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 3.1098 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -2.4535 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1313 -0.9884 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -1.1331 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 1.9592 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -1.9436 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 1.8937 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 -1.9861 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4481 -0.0743 0.0066 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-04222009583D 45 47 0 1 0 0 0 0 0999 V2000 0.0036 0.0999 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 3.6971 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 2.6279 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -1.9068 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 0.2329 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.0318 0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3189 2.4699 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 0.2366 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 1.4284 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 2.6279 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -0.8836 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.8186 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -2.1593 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 1.4938 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -0.8200 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.3644 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 0.3971 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 1.0433 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -3.0691 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3892 0.2000 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 0.8463 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -3.5531 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4246 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -4.4600 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.1884 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 0.8046 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 3.1699 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 2.7405 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.9413 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -2.7126 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 0.4068 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 0.2168 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 1.3600 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -3.3744 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 -0.1290 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 1.0222 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 2.4602 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -1.6762 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -4.7056 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -3.9807 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -5.3984 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -2.3642 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -4.0611 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -2.8855 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 0.4345 -1.4082 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 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 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 $$$$ XEO01180 9,10-anthraquinone -OEChem-04222009413D 24 26 0 0 0 0 0 0 0999 V2000 0.0000 -2.6723 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6723 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.6983 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.6982 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 0.6982 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.6983 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4475 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4475 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -1.3964 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -1.3964 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 1.3964 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 1.3965 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -0.6968 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 -0.6968 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 0.6967 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 0.6967 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.4828 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -2.4828 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 2.4828 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 2.4829 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6346 -1.2391 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6346 -1.2391 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 1.2391 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 1.2389 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO01181 9-cis-retinal -OEChem-04222010063D 49 49 0 0 0 0 0 0 0999 V2000 -8.0325 1.1479 0.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -0.0926 0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2268 1.0922 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 2.4342 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 0.0663 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 2.4841 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 1.2314 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -0.1636 2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 -1.3725 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -1.1068 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 1.4588 -1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -1.0442 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1566 -2.1771 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -3.5560 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -2.0650 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3015 -0.8622 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -0.8896 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 0.2657 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8865 1.6301 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8749 0.1937 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8196 1.3254 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 0.9775 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0089 1.0902 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 3.2436 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0335 2.6087 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 2.6605 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 3.3492 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -1.0587 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -0.2040 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 0.7032 2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -1.4372 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -1.3827 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -2.2854 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -2.0588 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7086 2.1387 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 1.9255 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 0.5520 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 -0.0832 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 -4.3419 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -3.7879 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0123 -3.6286 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -2.9830 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 0.0845 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 -1.8505 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 1.8302 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 1.6583 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5422 2.4877 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 -0.7797 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4176 2.3409 0.4027 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-04222010023D 54 54 0 1 0 0 0 0 0999 V2000 -3.7414 2.7853 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -2.1661 -1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 0.3748 -2.9225 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -1.3810 -1.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 1.9656 0.5762 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6174 1.6022 -0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8643 2.1341 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 3.2567 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 2.6994 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 0.2732 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 3.6929 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -2.0315 -0.5973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1054 -3.2080 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.6951 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -3.1416 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 2.5280 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 -3.2291 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -3.0922 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 1.7121 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 0.2166 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -0.5085 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 -3.1965 3.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 -0.1311 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1412 -0.4600 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 1.2123 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 1.6847 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 2.8980 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 1.2130 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 3.7866 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 0.0932 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 4.5753 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2992 -2.0962 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -3.2408 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -4.1502 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -0.5200 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -3.9774 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -2.2288 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 3.5980 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.4418 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -4.1866 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -2.1280 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -3.8736 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8076 2.1470 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 -0.1002 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 -0.1254 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 -2.1266 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -1.5898 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -0.2906 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -3.0954 3.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 -2.4070 3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -4.1643 3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 0.9392 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 -0.6741 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 0.1537 -3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 12 1 0 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 0 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 0 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-04222010123D 38 41 0 0 0 0 0 0 0999 V2000 3.3690 -3.1353 -0.0008 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 1.4035 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 0.8988 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 2.3103 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 -0.9835 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 3.8358 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.5412 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -0.7214 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -1.1560 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6318 -1.4746 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 0.6967 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -2.8848 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 -0.4110 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 -0.9706 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 -0.9689 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -0.5981 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -0.5963 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -0.0260 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 1.2707 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 0.3913 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 1.3185 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 -1.0197 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8597 1.6696 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4678 -0.6685 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8387 0.6760 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 2.6848 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -3.7405 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 -1.1114 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -1.1084 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5835 -0.4573 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 -0.4542 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 -1.6291 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 -2.0731 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 2.7129 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 2.3552 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2302 -1.4421 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8899 0.9492 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0231 3.1729 -0.0063 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-04222010023D 33 35 0 0 0 0 0 0 0999 V2000 -0.3490 0.7096 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -1.7060 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -2.9011 0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 3.0263 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9553 0.2239 -0.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -0.5549 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 0.6458 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -0.4726 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -0.2899 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 -1.8118 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -1.6894 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 -0.5600 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 1.8517 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 1.8510 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 0.6478 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -1.2836 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.8775 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -1.1110 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 1.0501 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 0.0559 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.4407 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3751 -2.6108 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 2.7902 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 0.6460 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -2.1968 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 1.6643 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -1.8866 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 1.9791 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -2.4768 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 2.8407 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 1.5293 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 2.3109 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5624 1.4055 0.2769 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 $$$$ XEO01185 Acenaphthenequinone -OEChem-04222009413D 20 22 0 0 0 0 0 0 0999 V2000 -2.8308 -1.4554 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 1.4550 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 1.1579 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.7657 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -1.2661 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 1.2664 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 -2.4479 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 2.4482 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -3.3148 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 3.3147 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -1.3428 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 1.3433 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -3.4117 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 3.4121 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ XEO01186 Acrolein -OEChem-04222009423D 8 7 0 0 0 0 0 0 0999 V2000 -1.7478 -0.1165 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 -0.4363 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 0.3856 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 0.1672 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -1.5148 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 1.4788 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 -0.4243 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 1.2469 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END $$$$ XEO01187 Acrylamide -OEChem-04222009413D 10 9 0 0 0 0 0 0 0999 V2000 -0.6119 -1.2994 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.7844 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5159 -0.0771 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 -0.0466 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 1.7231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 1.7945 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.4287 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 0.4821 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -1.1304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ XEO01188 Acylfulvene -OEChem-04222009563D 32 34 0 1 0 0 0 0 0999 V2000 2.6741 -1.5302 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -2.7226 0.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 0.6569 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 1.0159 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 1.3992 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -0.8220 -0.3383 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2734 1.3974 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -1.5379 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 0.7238 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -0.9315 -1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -0.7142 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 2.8760 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 1.1766 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -1.0926 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 0.0897 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 0.0154 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 0.2571 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 1.8150 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 2.4530 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 0.8661 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -1.9820 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -0.4309 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -0.4921 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 3.0639 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 3.4211 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 3.3110 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 -1.6442 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 2.1886 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 -2.0985 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8821 -0.3734 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8864 -0.6430 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 1.0020 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 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-04222009403D 42 44 0 1 0 0 0 0 0999 V2000 -3.0310 1.0308 0.9657 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.8752 -1.1051 -0.8725 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.6709 1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 2.3717 -1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2049 4.2750 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 1.6947 1.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 -0.1382 -0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 2.1443 0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 0.5673 2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -1.8981 -1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -0.0856 -1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -1.9735 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 -0.0300 0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -1.9507 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 -0.8891 0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 -3.3282 0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -4.6341 0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 2.0484 -1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3259 3.2696 -0.6722 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4014 1.4092 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4758 2.7376 0.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8591 2.1703 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -1.0242 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8723 -0.6381 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 -2.2058 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -3.3893 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -2.1000 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 1.3895 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 3.7052 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 1.8535 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 3.4906 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 1.3439 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 2.9508 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 2.9981 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 5.0227 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.0752 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.1011 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -4.6822 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -5.4800 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 2.9031 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -2.6208 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -0.4288 -2.2854 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 4 18 1 0 0 0 0 4 34 1 0 0 0 0 5 19 1 0 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 13 20 1 0 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 0 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-04222009503D 37 38 0 1 0 0 0 0 0999 V2000 4.8194 1.2016 -0.3365 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -0.6039 1.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 -2.4369 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -3.2254 0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 0.0024 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 2.1845 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 2.0173 -1.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 0.7596 -0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 0.1604 -0.3824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -0.1597 0.3411 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 1.8159 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3387 -1.6899 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 2.3953 -0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -1.4394 -0.7548 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6330 -1.8863 -0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4724 -1.1251 0.5202 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8209 -0.9487 0.9897 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5503 0.3360 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8745 -0.4277 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 1.2022 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 0.8056 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 1.0624 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4205 -0.5447 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 -1.8690 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -2.0213 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 -1.4503 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 0.9741 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 0.9031 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -3.2415 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -3.4662 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 1.6924 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -2.5106 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -1.8818 -0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 2.9632 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 2.7534 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 3.1666 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 2.6325 -0.4500 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 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 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 10 16 1 0 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 0 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-04222009443D 30 32 0 0 0 0 0 0 0999 V2000 1.5525 -2.9525 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 -2.4244 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 2.8370 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 -2.0663 0.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1655 0.9606 1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 0.6731 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.7018 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -0.2613 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6262 1.1137 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -1.2192 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 1.6310 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 1.1506 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.5991 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 0.2529 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -1.1191 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -0.7387 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.0111 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 0.7624 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 0.1591 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.5311 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 2.2187 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -1.8121 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 3.0853 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 0.0561 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 1.7120 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -0.2037 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 2.2279 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4219 -3.3871 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 -2.6064 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 1.4753 1.5155 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-04222009453D 33 36 0 0 0 0 0 0 0999 V2000 0.3434 0.2836 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 -3.7568 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.2547 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 0.6400 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -1.6342 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 0.1079 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 -0.5642 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -2.1516 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 -1.2827 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -2.5400 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8648 2.0423 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -1.9023 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 0.9766 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 0.1354 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 2.8906 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 2.3582 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -0.4713 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 1.4072 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 0.1894 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 2.0678 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 1.4588 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -3.2221 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 -1.7052 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 2.4934 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -2.5639 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 0.5823 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 3.9667 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 3.0168 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.4495 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 1.9020 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -0.2822 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 3.0556 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 1.9735 0.0460 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 $$$$ XEO01193 Aluminum maltolate M END $$$$ XEO01194 AM-251 -OEChem-04222009313D 51 54 0 0 0 0 0 0 0999 V2000 7.0635 -2.6761 -0.0785 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 1.4478 2.6151 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 5.1343 -0.3739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -2.3333 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8234 -0.2561 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -0.0634 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 0.2689 -0.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 0.3825 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6024 0.6299 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9109 0.0360 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 0.1396 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 0.2715 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 0.3712 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -1.1742 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -0.8806 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -1.8049 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 -1.0205 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -1.3994 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2288 -3.2771 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 1.4221 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 -1.6131 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -1.5501 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 2.0482 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 1.9294 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 -1.9793 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -1.9162 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 3.1988 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 3.0800 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -2.1308 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 3.7147 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6641 0.3598 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5477 1.7245 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1135 -1.0416 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 0.4792 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3715 0.6563 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 -0.9306 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -0.2312 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1917 1.3449 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 1.4497 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9901 -0.0589 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 0.8860 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -3.7429 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -3.6117 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -3.6592 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.4989 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.3966 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.4457 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -2.1415 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -2.0307 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 3.6956 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 3.4705 -2.4196 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-04222010033D 58 63 0 0 0 0 0 0 0999 V2000 -2.5350 -0.2138 -0.0711 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 0.1857 0.2477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 4.3994 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 2.0119 -3.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9587 3.1144 2.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5487 0.5589 2.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5790 -0.1226 0.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 0.9017 -1.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 -1.7050 3.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 -6.3533 -1.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 2.0711 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 1.0743 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 1.7369 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7868 1.4082 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4026 1.1072 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 1.4322 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 3.4005 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 1.7186 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 2.7380 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 0.7834 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 3.7329 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -1.2267 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 0.3376 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 1.0877 -2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 1.3936 -3.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.0313 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 0.0586 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -0.1591 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -2.5712 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 1.0385 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 0.6841 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 -0.3137 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -0.7524 2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9885 -3.5421 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -2.8779 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.1255 2.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 -0.9065 2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -4.8120 -0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 -4.1476 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -5.1147 -1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.4579 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3155 4.7682 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 0.8176 -3.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 1.3694 -4.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9545 -1.8260 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.5174 -2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.9242 2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -3.3391 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -2.1459 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 5.2490 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 -1.1972 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3402 1.9452 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4625 2.3428 2.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 -5.5552 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -4.3781 -1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 0.2963 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -1.8979 4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -6.8935 -1.5264 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-04222009593D 30 32 0 0 0 0 0 0 0999 V2000 0.2443 1.5976 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -2.6367 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 -0.4905 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -0.5465 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -0.9529 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 0.8942 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 0.8623 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2054 -1.3275 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6311 0.3175 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7553 1.5091 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 -0.4997 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 1.6520 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -1.2288 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 0.8497 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -1.2258 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 -1.7850 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -2.1831 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3541 -1.7122 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 0.3748 0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 0.3128 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 2.3549 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.8228 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -0.3430 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.0484 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 2.5429 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 1.9966 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 0.6960 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3187 1.4136 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 -3.1009 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -3.1930 0.1506 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-04222010043D 68 71 0 1 0 0 0 0 0999 V2000 3.2379 -0.0059 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 0.6069 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -1.0777 0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 -0.6327 -1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 0.7202 2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.1606 -3.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 0.2502 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -3.8483 0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 4.4793 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 4.2001 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 2.6667 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -2.8255 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.1820 0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5092 -0.7421 -1.0297 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7609 -0.0507 1.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2989 0.0244 -1.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5808 0.6503 0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7709 -0.5903 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 0.4312 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 1.1829 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -1.0241 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -1.9030 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -3.4166 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 1.0401 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 2.5405 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 2.3955 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 3.1518 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -4.1709 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -3.7606 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 3.0134 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 0.8239 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 2.1199 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -0.1327 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -0.8500 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.3211 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7556 -1.7548 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -1.2259 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5670 -1.9428 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4551 0.7830 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -1.8083 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -1.0377 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 1.0732 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 1.6965 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 -0.5741 -3.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -1.6232 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -1.1927 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -1.3204 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -1.7217 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -1.5912 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6430 -1.1500 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 0.3107 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 1.6010 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 3.1400 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -5.2540 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -3.9712 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -3.8892 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -3.3774 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -3.3674 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -4.8470 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.1409 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -3.5049 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 4.7932 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -0.7147 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 0.2303 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 1.9819 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -2.3106 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 -1.3632 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0555 -2.8286 0.6229 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 17 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 50 1 0 0 0 0 4 14 1 0 0 0 0 4 51 1 0 0 0 0 5 15 1 0 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 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 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 $$$$ XEO01198 Anandamide M END $$$$ XEO01199 Anisomycin -OEChem-04222009563D 38 39 0 1 0 0 0 0 0999 V2000 -1.7335 -0.8982 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8712 0.6748 2.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -2.4793 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -0.3094 0.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 1.9213 -0.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 1.4544 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6500 0.0927 0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0262 0.3232 0.9647 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6080 1.5091 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 1.4260 -1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 0.9632 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 1.8956 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.3895 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -2.1481 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 1.4662 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6319 -0.8190 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 0.1090 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 -3.0813 -1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 -1.7109 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 2.1435 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -0.2074 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -0.5206 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 1.2220 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8543 2.3493 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 1.4313 -1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 2.4299 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 0.7900 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 1.4566 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 2.9546 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -1.1240 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 2.1936 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -1.8863 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -3.1487 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -2.7283 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -4.0777 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 -2.2719 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -1.8645 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 -2.0841 -0.3178 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 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 0 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-04222009583D 60 65 0 1 0 0 0 0 0999 V2000 0.4469 -4.5383 1.0444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 -3.8143 -0.0801 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 1.7894 -2.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -1.7098 0.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 2.5911 -0.6101 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.0401 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 1.7440 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 -0.5936 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 0.9889 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 1.2532 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -1.0818 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 0.5054 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 0.6013 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 2.1757 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2587 -0.1570 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.4301 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 0.4372 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -0.0409 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5243 -2.1711 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -1.3602 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 0.8993 -1.1869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9748 1.7247 -0.0571 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8958 2.5582 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -3.4816 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -1.8745 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 3.4495 1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 3.3978 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6474 4.2793 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1087 -3.9931 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -3.1889 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 2.5939 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 -1.4052 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 1.2984 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.9725 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 2.0918 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -1.9608 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -1.4172 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3097 1.3182 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -0.3215 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 0.9425 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 0.2991 2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 3.0057 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 2.5444 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 0.1677 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -1.0067 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 1.4528 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 0.3656 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 1.0434 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 3.1930 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 1.9214 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7406 -1.2710 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 2.0195 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 4.1078 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 2.8263 2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 2.7480 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 4.0346 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 4.8311 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 5.0249 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 1.2511 -2.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 -5.0215 0.7299 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 $$$$ XEO01201 Antimony potassium tartrate M END $$$$ XEO01202 Antimycin A -OEChem-04222009453D 79 80 0 1 0 0 0 0 0999 V2000 -4.0896 1.8228 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 1.7464 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -0.9244 0.8485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -1.0623 -1.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 2.0092 1.6979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 2.3534 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 -0.3780 -1.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 -1.8984 -0.6658 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3337 -0.2908 0.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 0.5450 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 -1.3762 -0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 -0.2017 0.3676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8804 1.3095 0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9494 -1.0130 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7079 2.1716 0.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8811 -2.4614 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -0.8106 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 -3.2615 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 -1.0186 0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3388 0.3351 -0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8980 3.6583 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -4.7067 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 1.4949 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -1.4461 1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 -5.5456 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 2.3182 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 2.8550 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4848 2.8371 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 -6.9897 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 0.1654 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6381 3.4378 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8466 1.4165 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.4278 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0305 -0.6145 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 1.7402 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3641 -0.3444 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8485 2.0102 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7730 0.9680 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6589 -1.2785 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -0.3028 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 1.3836 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 -0.9798 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 -0.5766 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 2.0274 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -2.9447 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -2.4920 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0112 -2.7880 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -3.2535 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -1.8129 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 0.3766 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 4.2212 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 4.0660 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 3.8390 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -5.1805 -0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -4.7100 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -0.6895 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -2.3671 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 -1.6303 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2729 -5.5357 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1586 -5.0871 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 0.9642 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9555 3.8779 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3417 2.2496 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 3.4471 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 -7.4916 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0527 -7.5401 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -7.0408 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5575 3.4613 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4081 4.4660 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8360 2.8569 1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9658 0.7523 0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 0.9853 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7897 1.4146 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 2.5634 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 3.0326 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7863 1.2560 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -1.9318 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -2.3111 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1134 -2.2839 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 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 10 20 1 0 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 0 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 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 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 0 0 0 0 19 49 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 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-04222010023D 30 32 0 0 0 0 0 0 0999 V2000 -0.0681 0.7800 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -1.8702 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -2.9343 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 2.8645 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2534 0.6490 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -0.6003 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 0.6394 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -0.3621 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -0.0973 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -1.8145 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -1.6099 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.6835 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 1.8062 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 1.7275 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 0.4853 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.0335 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 1.0909 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -0.7831 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 1.3414 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 0.4043 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -2.5001 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 2.7750 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 0.4227 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -1.9600 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 1.8350 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 -1.5187 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 2.2675 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -2.6081 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 2.6256 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -0.1037 -0.4576 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-04222009323D 48 49 0 1 0 0 0 0 0999 V2000 2.1687 1.0011 0.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -0.4609 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 1.6700 2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -1.5614 -0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -2.3826 2.0680 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4847 -0.6755 2.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 0.2307 -1.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 2.5961 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 -1.5999 1.5706 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9381 0.1916 0.3762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0695 1.4524 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3652 0.4179 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 -0.9239 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 2.5734 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 1.5735 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -1.7659 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 -1.0988 -1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 1.3963 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 3.8476 -0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -0.6625 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 1.8770 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -2.7932 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 -2.1261 -2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -2.9733 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 0.8972 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8631 -1.4378 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 0.4504 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8983 0.2866 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -0.0294 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 3.4496 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 -0.4470 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 4.6768 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 4.0897 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 3.7890 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 2.7416 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 1.0433 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 2.1093 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -3.4732 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 -2.2615 -3.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -3.7715 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 1.8778 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 0.1592 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -1.4414 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -2.4283 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 -1.1675 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4913 -0.0351 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 1.2418 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -0.4714 0.6982 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 $$$$ XEO01205 Archazolid B M END $$$$ XEO01207 Arzanol -OEChem-04222010123D 55 56 0 0 0 0 0 0 0999 V2000 3.9695 -0.9261 0.5562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 1.9286 -0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -2.8304 -1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 -0.6937 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 2.1883 -1.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 -2.2851 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -3.5887 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.4507 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -0.3613 -1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 0.6285 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.0551 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 0.7112 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 -1.6956 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -1.7783 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4819 -0.6163 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 1.8747 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 1.1421 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 1.3748 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 0.3454 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -1.1773 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7891 0.3639 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 2.2537 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -3.0807 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 2.7614 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 2.4106 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 0.4191 2.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 -3.8469 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 2.7912 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3641 2.1925 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -1.2936 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 0.3616 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.7631 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 2.7283 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 -0.5488 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 1.1857 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 2.4321 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 3.5041 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 3.0066 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 2.8967 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3809 1.8934 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 -3.6172 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 -0.4388 3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 0.4079 3.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.3330 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -1.6136 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 -4.0004 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -3.2831 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -4.8069 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1365 2.8941 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9974 2.0002 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6888 3.7179 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 2.9521 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 3.1548 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 1.5779 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 1.6779 2.3869 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 $$$$ XEO01208 HI-6 M END $$$$ XEO01209 Aspartame -OEChem-04222009543D 39 39 0 1 0 0 0 0 0999 V2000 -1.8337 2.9115 -0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -0.0281 -1.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 2.0358 1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 0.4131 -0.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 0.9708 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.1671 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.5588 0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 1.0282 -0.6567 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3701 0.2130 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -1.2131 0.4761 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3150 -0.6407 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -0.2954 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0587 2.0398 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -1.2164 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -1.9395 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -0.1063 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -2.7271 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 -0.8940 0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5756 0.1586 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -2.2044 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5367 3.8858 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 1.6211 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 0.8843 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.4345 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -0.1236 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -0.9132 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -1.9106 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -1.5215 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -2.3603 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 0.9091 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -2.5729 0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -2.8319 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -3.7484 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 -0.4877 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7240 -2.8181 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 3.3922 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 4.5115 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 4.5201 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 1.3139 -0.2742 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 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 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 $$$$ XEO01210 Astressin M END $$$$ XEO01211 Azamulin -OEChem-04222010093D 71 74 0 1 0 0 0 0 0999 V2000 4.4326 1.9471 1.3024 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.8986 0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 -3.6783 0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 1.6626 -2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 0.6044 1.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 -0.0353 -0.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3052 0.5612 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 -0.4148 -0.9791 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 -1.7343 -2.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 -0.5329 0.1677 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6309 0.3296 -0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6898 1.4708 -0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3585 -1.5783 0.8844 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4898 2.3618 0.5826 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9870 0.4084 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 -1.2647 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 0.8599 0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0921 1.5293 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 -2.2821 -0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1467 -1.7230 -0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8530 0.7212 -1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 -0.2394 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -0.2569 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 2.3498 -1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 -2.6182 1.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 3.5447 1.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -1.8735 1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -2.5914 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -3.2958 1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7363 1.5082 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 2.3860 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 0.7389 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9845 -0.7638 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -0.3092 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -1.0445 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 2.8059 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 0.8860 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 -0.1559 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9998 -2.0990 -1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -1.6743 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 0.5129 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 1.1233 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 2.1829 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -2.2692 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 -0.6996 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8542 0.2893 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -0.2204 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.0618 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 1.7335 -2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 3.0161 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0542 3.0043 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -2.1438 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -3.2958 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 -3.2235 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 4.1637 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 3.2176 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 4.1931 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -1.6343 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -1.2257 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -2.3972 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -2.3534 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -3.6693 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -4.1129 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -3.4082 2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -4.0757 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 -3.5142 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 2.3311 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 3.4172 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 -0.7831 -1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -2.2241 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -2.0121 -2.4366 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 17 1 0 0 0 0 2 30 1 0 0 0 0 3 19 1 0 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 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 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 0 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-04222010033D 30 32 0 0 0 0 0 0 0999 V2000 0.4895 0.8121 -0.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -2.0081 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 0.2257 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 2.7306 -0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -2.9664 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -0.6482 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 0.6161 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3175 -0.2970 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8391 -0.7881 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -1.8277 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 -1.5637 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 0.0266 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 1.7510 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6445 0.3488 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 1.6155 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -0.8734 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 1.2343 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -0.5676 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 1.5403 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 0.6393 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -2.4280 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 2.7386 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 -1.8136 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 1.9512 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 -1.2666 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 2.4791 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 0.8777 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 -2.7156 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 -0.7196 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 2.4531 -0.1755 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-04222010053D 67 70 0 1 0 0 0 0 0999 V2000 2.5968 1.9134 1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 0.5940 -0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -0.2181 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 2.5859 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 -0.4195 2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8022 -0.3145 -0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 3.0582 -0.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 4.5282 -0.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 2.2277 -0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 -5.6514 -0.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 0.4868 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9161 1.9199 0.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6333 -0.2318 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5641 2.6465 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3465 0.5914 0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6682 4.0322 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 0.6931 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -0.3780 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 2.0473 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 2.1085 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 0.9186 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 0.9499 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 -1.7595 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 3.3372 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 -0.3219 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 2.1748 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 3.3659 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 -2.3760 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -2.4517 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -0.7760 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -3.6838 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -3.7594 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -4.3755 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -1.9182 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -2.3093 3.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -2.9339 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 -6.3008 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 0.4914 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 1.9139 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 -1.2248 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 2.7799 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 0.1411 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 3.9630 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 4.6733 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 4.5180 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -0.2750 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 2.6236 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -0.9360 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5545 -0.1787 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -1.0787 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 4.3178 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -1.8540 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -1.9838 -2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4494 -0.0854 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 -4.1588 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -4.2385 -2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 5.2560 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 3.1578 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 -1.5471 3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -3.2489 3.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -2.4383 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2802 -2.6182 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 -3.2092 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 -3.8407 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -6.4223 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 -7.3060 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -5.7923 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 46 1 0 0 0 0 4 12 1 0 0 0 0 4 47 1 0 0 0 0 5 13 1 0 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 0 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-04222010043D 32 32 0 0 0 0 0 0 0999 V2000 -1.8997 -1.2403 -0.0046 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 -1.9263 -1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -1.9379 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5474 2.3348 0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 0.5634 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 0.1043 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -0.4853 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 1.9172 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 0.7549 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 -0.0932 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -0.0881 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -0.7171 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 -0.5109 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -0.5057 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 0.2597 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 0.1959 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8962 1.3744 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -0.2018 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4494 -0.6013 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -1.4697 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 1.8493 1.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 2.2879 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 2.6772 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 1.0822 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 -0.1777 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 1.5233 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2602 0.0621 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 0.0620 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -0.6628 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -0.6542 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 1.2011 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -0.7567 -0.0024 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 $$$$ XEO01215 Benzenearsonic acid M END $$$$ XEO01216 Benzolamide -OEChem-04222009463D 27 28 0 0 0 0 0 0 0999 V2000 -1.6029 1.0115 0.2099 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -0.5448 0.0756 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -1.1351 -0.5849 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 2.2406 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 1.0823 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 0.2475 1.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -2.0018 0.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -0.0708 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 1.2191 0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 1.1380 0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -0.0687 -1.4673 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 0.1543 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 0.1046 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -0.7464 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 0.3698 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 -0.0367 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 -1.4318 0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -0.3155 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5385 -1.2162 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -1.0305 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 -0.9356 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 1.0615 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 -2.1346 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 -0.1492 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4805 -1.7504 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4466 0.1082 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -0.5688 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 16 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M END $$$$ XEO01217 Benzyl isothiocyanate -OEChem-04222009323D 17 17 0 0 0 0 0 0 0999 V2000 4.6171 -0.0446 -0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 0.0431 -0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 0.0137 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 0.0355 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.2114 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.2042 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 1.1911 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -1.2247 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 -0.0269 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 0.0056 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2466 0.9190 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -0.8348 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 2.1670 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -2.1443 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0039 2.1236 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -2.1730 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 -0.0428 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END $$$$ XEO01218 Benzyl selenocyanate M END $$$$ XEO01219 MG-132 M END $$$$ XEO01220 Beta-naphthoflavone -OEChem-04222009323D 33 36 0 0 0 0 0 0 0999 V2000 -0.9388 0.9464 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 -2.6704 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -0.2923 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6082 -0.2464 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 0.8934 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 1.0287 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -1.5570 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -0.2308 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 2.1263 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 2.1909 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -1.3627 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -1.4388 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 1.1471 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 -0.0551 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -1.2286 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 0.0265 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -1.0519 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 1.1088 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 -0.8859 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 1.2747 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 0.2772 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 3.0431 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 3.1685 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -2.3764 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 -2.3633 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 2.1249 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -2.1110 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 0.1356 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 -1.9627 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 1.8985 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 -1.6599 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5157 2.1796 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9685 0.4069 -0.0223 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-04222009523D 82 86 0 1 0 0 0 0 0999 V2000 -6.0058 1.3789 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -2.8314 1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 -0.9762 0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8981 -0.8888 -0.5554 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2427 0.4621 0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7525 0.1825 0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7961 0.5700 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2123 0.2106 -0.2568 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8884 -1.1708 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5616 -0.5067 -0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6430 -2.2725 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.9706 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.5008 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.5576 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -2.2062 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -1.9184 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 1.1792 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1401 -0.4497 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2983 1.9937 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -0.8445 -0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -1.5094 1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.4828 -2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 0.5487 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0627 0.4355 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6528 1.0231 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6317 2.0233 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.6739 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 2.5873 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -1.0311 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 -1.3192 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 2.7785 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 3.6205 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 0.7580 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.1269 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 0.4267 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 -0.2535 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -2.9642 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -2.7480 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -2.9975 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -1.7724 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.2865 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 2.5047 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 2.0025 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6241 2.2401 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -3.2040 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -1.9573 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -2.6394 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -2.2679 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1181 1.1661 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.4802 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 2.6511 0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3177 -0.7768 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0693 -1.5737 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 -1.6484 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -2.5010 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.8572 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.4096 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2579 -1.2281 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 0.4826 -2.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 0.4355 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2340 1.1272 -0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 0.8693 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 -0.5982 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 0.9630 2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5770 1.1309 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 3.0412 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.8291 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.9110 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -0.9493 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 -1.0092 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -0.4547 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -2.0728 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -1.2242 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 -2.3821 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3453 -1.0400 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 2.2943 1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -3.5907 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 2.4166 -2.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 3.8418 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.2855 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 4.6385 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 3.4742 1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 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 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 18 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 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 0 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-04222010023D 33 35 0 0 0 0 0 0 0999 V2000 -1.5524 2.0354 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -2.6771 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -1.8226 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.1973 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 0.6295 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -0.3391 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 0.4943 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 0.9977 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -0.6620 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.3127 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -1.3558 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.7227 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 1.3257 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 0.2342 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.2192 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 -1.0253 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.3125 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.0629 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 0.0477 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -0.0304 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -0.2851 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 2.6355 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 2.3672 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 0.3044 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 0.2774 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.8163 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 0.0027 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 -0.0173 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.7878 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6083 -0.1917 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 0.6415 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2914 -1.1637 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 -0.4163 -0.7165 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-04222009553D 32 33 0 1 0 0 0 0 0999 V2000 -2.4613 1.9562 1.0264 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 -2.7745 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -0.7286 -0.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -0.1562 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -1.0776 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -0.8760 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 0.1561 -0.7847 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3272 0.3325 -0.8946 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1759 1.3861 -0.1164 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7881 1.5775 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 1.1550 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 0.6369 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 -1.7026 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 0.4376 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -0.0234 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -0.2989 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -0.0162 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 0.3619 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 2.1751 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8795 2.4249 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7428 1.4441 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 2.1002 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 0.4536 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -1.4961 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 -1.1054 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -0.3160 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 1.3430 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 1.3772 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -0.2954 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 0.7490 -1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -0.9469 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 -0.9066 -0.4205 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 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 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-04222009323D 55 59 0 0 0 0 0 0 0999 V2000 -1.6699 3.9708 -0.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 0.5775 -2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 1.3856 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 2.5386 -1.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -1.5953 -1.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -2.9184 -1.5446 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 1.5100 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 1.4361 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 1.3001 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 1.5148 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 1.5746 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 1.4297 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -0.1474 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 0.5773 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.8373 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -0.2090 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 1.4182 2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 1.5790 2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 2.8603 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -1.6821 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 1.1888 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -2.9822 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 -1.6263 -1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 1.4827 3.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 1.5619 3.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -1.4646 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 -4.0802 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -2.3085 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 -1.6611 -1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -2.5535 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -3.8403 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 1.8254 -1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 1.8516 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 1.3986 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -0.6329 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 -0.6748 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 0.3267 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 0.3112 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 1.3526 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 1.6422 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 3.2185 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -1.3888 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 1.4697 4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 1.6108 4.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -3.7112 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -0.4683 1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -5.0823 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -1.7761 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1676 -3.2991 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 -2.5096 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 -1.2001 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2728 -1.1554 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4909 -2.7017 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 -2.3917 3.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -4.6716 2.5561 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 16 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 16 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 21 1 0 0 0 0 15 20 1 0 0 0 0 15 23 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 24 1 0 0 0 0 17 39 1 0 0 0 0 18 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-04222009413D 33 34 0 0 0 0 0 0 0999 V2000 4.7037 1.7341 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 1.7597 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -1.3899 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -0.5641 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.5160 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -2.3587 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.3626 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 0.3250 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 0.3329 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -0.6812 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -0.6691 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.0973 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 1.1115 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 0.0911 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 0.1096 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 0.9805 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 0.9999 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -3.0984 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -1.8287 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -2.9165 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 -2.9802 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -3.0575 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -1.8360 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.4367 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.4336 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -1.3571 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 -1.3369 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 1.7871 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 1.8023 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -0.0041 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 0.0196 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 2.2917 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 2.3170 0.9052 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 $$$$ XEO01227 Bromovanin -OEChem-04222009563D 19 19 0 0 0 0 0 0 0999 V2000 -1.5321 2.5358 0.0788 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -0.4530 -0.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 1.9669 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -0.9475 0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -0.3996 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.8226 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 -0.3234 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6416 0.8607 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -1.5836 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.5455 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.3452 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -0.5879 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -2.5392 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -2.4768 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 0.2640 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5294 -0.6043 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -1.5256 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 0.2600 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 2.7200 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01228 Brucine -OEChem-04222009573D 55 61 0 1 0 0 0 0 0999 V2000 -3.6592 1.9013 0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 3.6865 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 -1.7245 -0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 1.0265 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -2.6680 0.5840 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1381 1.4309 0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -0.9696 0.5264 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9348 0.4244 0.4053 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8917 -2.0956 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7350 0.7086 -0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5039 -0.5218 -1.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4496 -1.6136 -1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -1.5319 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 -0.6048 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 -2.1635 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 2.0338 -0.6574 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5442 -1.0452 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3185 -2.4492 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 0.7850 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 3.1049 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 2.7800 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -1.4549 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -0.2854 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7239 1.1420 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.3478 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -0.8984 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 0.4923 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -2.0856 -1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 1.2480 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 0.6234 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 -2.8978 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.9400 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.2847 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8919 -2.4509 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -1.2313 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -0.7705 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 -2.3047 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8096 -2.9771 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 -1.4066 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8329 2.4291 -1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -2.7145 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 -3.1559 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 3.3607 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 4.0228 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -2.5325 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -0.6883 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 1.2732 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6544 1.5226 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 2.4204 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1751 -1.1969 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -2.6292 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 -2.7394 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9304 0.3059 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 1.9604 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 1.6688 0.5697 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 0 0 0 0 8 10 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 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 17 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 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 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 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-04222009463D 32 31 0 1 0 0 0 0 0999 V2000 1.1035 0.4329 -0.3045 S 0 0 1 0 0 0 0 0 0 0 0 0 1.0899 0.1155 -1.7251 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 1.4429 0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 -0.4375 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 1.8655 0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -1.8634 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 -0.3775 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 -0.4459 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 0.2359 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8069 0.1061 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -0.4707 0.5354 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9882 -0.6618 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 -0.0893 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 0.1473 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 -1.4337 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -0.2970 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -1.4991 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -0.3619 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.2126 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 1.2974 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 0.0502 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 1.1672 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -0.4418 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -1.7176 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 -0.6222 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 2.4259 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 0.9569 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 -0.6547 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 -0.1409 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 -1.9130 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -2.3270 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 1.8351 0.1668 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 $$$$ XEO01230 Butyric acid -OEChem-04222009303D 14 13 0 0 0 0 0 0 0999 V2000 2.1010 -0.8632 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 1.2475 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 0.4139 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2741 -0.6148 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 -0.2191 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 0.0358 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.0038 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 1.1203 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -1.1927 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -1.2984 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -0.7828 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 -0.9021 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 0.5536 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -0.4250 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END $$$$ XEO01231 Cacodylic acid M END $$$$ XEO01232 Caffeic acid -OEChem-04222009593D 21 21 0 0 0 0 0 0 0999 V2000 3.3190 -1.7785 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 0.8849 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 0.9658 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 -1.1869 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 -0.1250 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -1.1270 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 1.2122 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -0.7918 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 0.5453 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.5473 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -0.4746 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 0.3952 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 -0.0669 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -2.1734 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 2.0284 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 2.5925 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -1.5038 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 1.4238 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -1.3667 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 1.8522 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4698 0.7109 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO01233 Phenethyl caffeate -OEChem-04222010033D 37 38 0 0 0 0 0 0 0999 V2000 1.8039 -1.2836 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -0.6583 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2031 2.0447 0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -2.8841 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1532 -1.3410 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.0006 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -2.0613 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 0.0756 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 1.1298 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 -0.3461 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6397 1.3141 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 2.3682 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 2.4603 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -0.9029 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 1.0106 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 -1.1794 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -0.1031 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -1.8226 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1052 1.2536 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 1.8104 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 -0.8843 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -1.1901 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -1.9696 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -3.0348 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 -2.2179 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -0.8118 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 1.0698 1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 1.3858 -2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 3.2608 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 3.4246 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2346 -1.9600 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 1.4918 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -2.1140 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 2.8667 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 0.0175 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 0.0381 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 2.9519 0.4964 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-04222010013D 59 60 0 1 0 0 0 0 0999 V2000 0.4768 -2.4867 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.0962 1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0525 1.0771 -0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9198 -0.3582 -0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5232 1.5104 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 1.4876 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 -0.5995 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 -0.6890 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 0.2354 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 1.1764 -2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1695 -1.7419 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 0.0635 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -0.0294 2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 0.2915 -3.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 -1.2937 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 -2.0448 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -0.2395 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 2.0083 -2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 -1.6168 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 -0.8742 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 0.6489 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 1.3483 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -3.6387 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 1.8097 2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 2.8594 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 1.8078 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -1.0697 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 0.8406 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 2.5182 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 1.5959 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 2.3522 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -1.5082 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 -0.1372 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 -0.9446 3.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5818 0.8004 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 0.4930 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 -0.7693 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 0.4624 -4.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -2.8655 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 0.3051 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 -1.3994 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 -2.6974 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 2.6437 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 2.0720 -3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 -1.1678 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 -1.1944 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.9810 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 0.9590 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4193 1.0059 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5312 1.0847 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -4.0390 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -4.4041 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8678 -3.3908 -0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 1.1695 3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 2.3116 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 2.5955 3.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 3.1579 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1089 3.3393 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 3.2389 0.4571 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 0 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 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 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 $$$$ XEO01235 Carbamylhydrazine -OEChem-04222009373D 10 9 0 0 0 0 0 0 0999 V2000 -0.5543 1.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -0.6517 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 0.0179 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.7458 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 0.0759 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -1.6662 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -0.3080 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -0.3081 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 -1.7566 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 -0.3600 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END $$$$ XEO01236 Carbenoxolone -OEChem-04222009593D 91 95 0 1 0 0 0 0 0999 V2000 5.8707 -0.5916 0.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 2.0148 -1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8690 2.7925 0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 3.1357 0.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 1.2309 2.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9636 1.2978 -2.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 3.1654 -1.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -1.4325 -0.2546 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7109 -0.3101 -0.3582 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1556 -0.1561 -0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2205 -1.1416 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2257 -1.5851 0.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0614 -2.6551 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -2.8358 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -1.7995 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 0.1736 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 0.3331 -0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9628 -0.8087 -1.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2495 -2.2920 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 0.9160 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1236 -2.1148 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 1.0701 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -1.7784 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -0.4984 0.9831 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9779 -0.3620 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 0.7597 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1102 -1.0028 1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 1.1571 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 0.5369 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 -1.1288 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 0.9155 0.9340 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1797 0.1227 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 -2.2206 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -2.9359 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 -0.3460 -2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2211 0.6785 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5769 2.3934 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5613 0.4878 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8631 0.6156 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0362 1.9757 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 2.2228 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 0.0691 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 -1.3949 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -3.5820 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -2.5679 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -3.7107 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -3.0878 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.2666 -0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.3906 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -3.2599 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 1.0980 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 1.8282 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 -2.1537 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 -2.9866 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 -1.9460 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 -2.7185 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.0003 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1749 -0.3934 2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 0.1365 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -1.3813 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 0.1445 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 0.7666 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 1.6635 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 -0.7474 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -1.9426 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -0.2208 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 2.0650 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 -0.3952 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 1.2851 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -1.7903 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9542 -1.6863 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3121 0.7482 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1925 -0.1784 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4307 -2.5358 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -3.0686 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -1.4112 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -2.7759 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -3.9192 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 -2.9915 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 -0.1110 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 -1.1270 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6899 0.5521 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2840 0.9405 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1605 -0.3743 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7790 1.2806 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9433 3.7515 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9307 -0.1829 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6748 0.4396 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0116 2.0517 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9802 2.7747 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 1.4717 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 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 0 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 0 0 0 0 10 22 1 0 0 0 0 10 42 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 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 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 18 35 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 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 0 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 $$$$ XEO01237 Carvacrol -OEChem-04222009443D 25 25 0 0 0 0 0 0 0999 V2000 -1.9010 2.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -0.3022 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 -0.3232 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 0.3674 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 0.3674 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 0.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -1.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 -0.3639 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 0.8543 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -1.5616 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -0.4045 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -1.3369 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 1.4325 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.2809 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -0.1111 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -0.1111 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 0.2808 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 1.4326 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 1.8317 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -2.4836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6969 -2.5190 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 0.0833 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 0.0842 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7662 -1.4336 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 1.8813 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END $$$$ XEO01238 Casticin -OEChem-04222010043D 45 47 0 0 0 0 0 0 0999 V2000 0.0041 -0.7821 -0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 2.6375 0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -0.1640 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -2.6519 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 2.0354 0.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 2.9669 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2940 -1.0531 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -1.0703 2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.6764 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -0.5788 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.3074 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.5706 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0353 1.8390 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 0.8240 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -0.0488 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -1.6967 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 -0.2956 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -1.5535 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9643 -0.3964 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -0.0390 -1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -0.7341 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2816 -0.3764 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 -0.7241 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 3.6008 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 0.0966 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -3.3719 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 -1.0179 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 -2.6771 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.4071 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.2298 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 -0.3470 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 2.7321 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 4.3551 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 3.1600 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 4.1219 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 1.0384 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9687 -0.7247 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2093 0.1799 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -3.7643 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -4.2123 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 -2.7315 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9053 -1.2732 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8876 -0.0060 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -1.7512 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9415 -1.3062 -1.4130 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-04222009433D 35 37 0 1 0 0 0 0 0999 V2000 0.4056 0.6852 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 -2.8272 0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -1.9411 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 2.7719 -0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1299 0.9790 2.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8277 0.7778 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -1.6546 0.3517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3381 -0.5205 -0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5584 -1.9631 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -0.7033 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 0.5287 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -0.1719 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 -0.7555 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 1.6960 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 0.2482 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -0.2741 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 0.4089 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9038 1.6348 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6545 0.5681 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 0.0457 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 0.4668 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -1.3767 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 -0.8269 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 -2.5410 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -2.5978 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 2.6508 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 0.3400 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 -3.5253 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 -0.6009 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 0.3689 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6605 -0.0374 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.7810 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 3.5263 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 0.9880 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 0.6492 -0.9297 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 7 1 0 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 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 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 $$$$ XEO01240 Catechol -OEChem-04222009303D 14 14 0 0 0 0 0 0 0999 V2000 1.7858 1.3900 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -1.3900 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 0.6973 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -0.6974 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 1.3949 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -1.3948 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 0.6974 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -0.6974 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -2.4814 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 1.2404 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -1.2403 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 0.7500 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -2.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01241 CD-437 -OEChem-04222009543D 56 61 0 0 0 0 0 0 0999 V2000 4.1723 2.6011 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5318 -2.4116 0.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1138 -0.4030 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 -0.1332 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -2.6507 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -1.0320 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -1.3812 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -1.5158 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 0.0991 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -0.2510 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 -2.3690 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -2.7161 0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 -1.0971 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 0.9617 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 2.2833 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 0.6559 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 1.6687 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 3.2960 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 2.9886 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 1.3503 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 0.1025 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.2896 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 -0.2213 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 1.9848 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9978 0.7340 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5888 -1.4721 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 0.4102 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -1.7768 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8296 -0.8375 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2437 -1.1574 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -3.6048 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -0.8377 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 -1.4344 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -1.7642 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -1.5198 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 1.0444 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 0.1589 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 0.6722 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -0.4424 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -3.1797 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -2.3404 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 -2.9373 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -3.5328 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0393 -1.8826 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 -0.1512 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -0.3474 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 4.3276 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 3.8056 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 3.5600 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.6359 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 3.2615 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 2.7316 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 -2.2220 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 1.1439 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 -2.7597 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4873 -2.6177 0.2803 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 $$$$ XEO01242 Chalcone -OEChem-04222009593D 28 29 0 0 0 0 0 0 0999 V2000 1.2418 -2.2212 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -0.2630 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5674 -0.2931 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 -1.0186 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 -0.9130 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 -0.2711 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 1.0786 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -0.9230 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 1.0888 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -1.0803 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 1.7895 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -0.2120 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 1.6835 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -0.4856 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 1.1442 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 0.8963 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 -1.9768 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 0.7728 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 1.6088 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 -1.9771 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 1.7395 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -2.1588 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 2.8432 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6555 -0.7141 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 2.7588 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8107 -1.0982 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 1.6972 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 1.3592 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01244 Chebulinic acid M END $$$$ XEO01245 Chlordan M END $$$$ XEO01246 Chlorogenic acid -OEChem-04222010003D 43 44 0 1 0 0 0 0 0999 V2000 -1.0078 1.4574 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -1.0402 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 3.1535 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 1.5258 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -2.5621 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -3.4529 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 0.4509 2.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 -1.7287 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 -0.0879 -1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 -1.0453 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3597 1.0217 0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3870 -0.4889 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -0.2847 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 1.7612 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6808 1.2292 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7664 -2.4871 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 0.8730 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 0.8376 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 0.2951 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 0.1919 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -0.7279 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 1.0167 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -0.8255 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.9192 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -0.0019 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.2592 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -0.6920 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -1.0235 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -0.6412 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4156 -0.4587 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.6690 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 1.7504 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -1.4850 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 3.4687 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 1.1873 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 -3.4866 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.2402 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.1181 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -1.3748 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 1.7621 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 1.5666 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 -1.4590 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 -0.9577 -1.0915 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 10 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 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 $$$$ XEO01247 Chloropicrin -OEChem-04222009413D 7 6 0 0 0 0 0 0 0999 V2000 1.0094 -0.8952 1.4779 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 -0.8989 -1.4652 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 1.6053 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 -1.0151 -0.0071 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4571 1.1720 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9165 0.0568 -0.0061 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5992 -0.0249 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 7 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ XEO01248 Chlorpyrifos -OEChem-04222009333D 29 29 0 0 0 0 0 0 0999 V2000 -0.9172 3.2461 0.8337 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 -0.0500 0.1265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 -2.3366 -0.7952 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -0.8184 -2.3899 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -0.2496 -0.5245 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 -1.4188 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 0.4046 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 0.8507 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -0.5569 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -2.6034 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 1.6786 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 0.6685 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -3.5139 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 2.0484 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 1.7055 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 1.4704 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 0.2228 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -0.7481 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -3.1151 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -2.3441 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 1.6467 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 2.4205 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -4.4400 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -3.0158 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -3.7632 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 3.0290 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 2.0694 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.3039 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 2.2602 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 M END $$$$ XEO01250 Cholesterol -OEChem-04222009403D 74 77 0 1 0 0 0 0 0999 V2000 7.4996 1.5828 -0.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 -1.1082 -0.2032 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1192 -0.4371 0.9962 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4069 -0.5652 0.9577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9478 0.0601 -0.3611 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2919 -0.8444 0.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3507 -0.3835 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -0.0819 -0.4669 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8724 -0.9821 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -0.4327 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -1.1293 1.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 0.1295 2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 -1.6209 -0.5805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5360 -2.6262 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 0.2693 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.9005 -1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5099 0.3709 2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 -1.5261 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 0.5131 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 1.0788 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -1.2758 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0799 1.5067 -0.2396 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2110 -1.3511 -2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 0.2026 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5950 0.4923 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0210 1.9641 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9608 2.4322 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 2.8612 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 0.6430 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -1.6247 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 1.1384 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 0.2316 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.6670 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -0.8152 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 -0.3057 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -1.9538 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -1.4584 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 0.1809 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6868 -2.1380 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 -0.4196 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -0.4861 3.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 1.0968 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -2.6991 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -3.0472 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -2.8514 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -3.1942 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 1.8900 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.5660 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 0.6439 2.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -1.7868 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -1.6694 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -2.2625 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0427 0.8850 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -0.4372 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 0.1540 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 1.8311 -2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 -1.8725 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -1.6028 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.5078 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -0.2938 -2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 -1.6408 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -1.9624 -2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.8060 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 0.5076 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8276 1.8603 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6571 0.2080 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3119 -0.1425 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0556 2.0552 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5096 1.7460 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4214 3.4218 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9346 2.5173 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 2.5091 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5260 3.8837 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 2.9156 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 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 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 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 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 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 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 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 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 $$$$ XEO01251 CI-972 M END $$$$ XEO01252 Cinnamic acid -OEChem-04222009573D 19 19 0 0 0 0 0 0 0999 V2000 3.8091 1.0736 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4672 -1.1212 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.2428 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.0706 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -1.2813 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -0.5303 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 1.3454 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -1.0065 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.3069 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.3931 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -0.0077 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 1.9121 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -2.3112 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9588 -1.5586 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 2.3672 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -1.8151 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 0.5208 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 1.4255 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 0.8609 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO01253 Cinnamic aldehyde -OEChem-04222009593D 18 18 0 0 0 0 0 0 0999 V2000 4.3579 0.4145 -0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 -0.2819 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 1.0571 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.2865 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 1.3916 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -0.9521 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -0.6306 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1379 0.3870 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 0.1995 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.2986 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 1.8710 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -2.3357 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -1.6553 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 2.4339 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -1.7341 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 0.6473 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 1.2254 -0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -1.3484 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO01254 Citral -OEChem-04222009593D 27 26 0 0 0 0 0 0 0999 V2000 -3.9102 -1.3533 0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 1.8055 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 1.6169 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.8320 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 0.2455 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -0.6400 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 0.9377 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 -0.0609 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -1.9720 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -0.4332 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -0.9782 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 2.8297 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 1.7117 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 1.8708 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 2.3458 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -0.0304 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.6847 -2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 0.2947 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 1.9688 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -2.0815 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.7858 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 -2.0935 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 -0.5197 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 0.5393 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -1.1975 -2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0507 -0.0994 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 -1.2870 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO01255 Citric acid -OEChem-04222009303D 21 20 0 0 0 0 0 0 0999 V2000 0.0296 0.2095 1.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 1.7979 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 2.2689 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -2.3046 -0.7871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 -0.4033 -0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 -0.6265 0.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 -1.1245 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 0.3620 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -0.8791 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 0.7096 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.5773 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9098 -1.2305 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -0.3568 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -1.7555 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -0.7614 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 1.6080 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 0.9361 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 0.9771 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 2.5669 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3078 -2.5252 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -1.1116 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO01256 CL075 -OEChem-04222010083D 30 32 0 0 0 0 0 0 0999 V2000 -1.1978 1.4982 0.3928 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -1.0107 0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -1.7484 -0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -3.2871 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 0.3985 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 0.4487 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5147 0.6384 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 -0.9025 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 0.1842 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 0.6476 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -0.5010 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.9644 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 1.9352 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -0.2991 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 0.8823 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 2.0985 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2594 0.9815 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1832 -0.4007 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8962 1.3235 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 1.5006 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 -0.2337 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 2.8182 0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 -1.1537 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 0.0301 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 1.7783 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4508 1.0189 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 3.0925 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 1.1022 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6768 -4.0472 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9682 -3.4728 0.0441 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 $$$$ XEO01257 Clofibric acid -OEChem-04222009333D 25 25 0 0 0 0 0 0 0999 V2000 4.9133 -0.0251 -0.4025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8391 0.0422 0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 -0.0979 -0.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 0.1327 1.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 -0.0154 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -1.3238 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 1.2079 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 0.0164 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 0.0265 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 1.2248 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -1.1878 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 1.2089 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 -1.2039 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.0055 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 -1.4964 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -1.3361 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -2.1821 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 2.1324 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 1.3033 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 1.1600 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 2.1790 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -2.1272 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 2.1506 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 -2.1573 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 -0.0749 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 M END $$$$ XEO01258 Cloxazolam -OEChem-04222009333D 37 40 0 1 0 0 0 0 0999 V2000 0.3492 -2.8380 0.3253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -1.5659 0.4161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -0.5971 2.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 3.0022 -1.4665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 1.4843 1.2837 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1683 1.6511 -1.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2743 0.1502 0.8933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4257 1.6273 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 0.1946 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6081 0.2162 3.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 2.6371 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.6946 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 0.8200 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 2.4311 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 -0.5246 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 -2.0393 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -0.0736 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 0.6214 -1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -0.6679 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.1127 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -2.7686 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -0.8029 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -2.1504 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 2.3376 3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 1.9279 2.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 0.0148 4.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6636 -0.0383 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.8720 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 3.5255 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -0.9854 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 1.7367 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 0.9577 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 1.0728 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -0.2327 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 -3.8196 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3991 -0.3245 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 -2.7187 -1.7783 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-04222009413D 31 33 0 1 0 0 0 0 0999 V2000 2.1965 0.2856 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -2.5534 -0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 2.1904 0.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 0.1514 0.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 1.8574 -0.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 -1.5132 0.6236 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 -0.6256 0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 1.6120 -0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 -0.6022 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8158 -1.2813 -0.7682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2635 -1.3834 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -0.0999 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0156 1.0378 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3059 -0.2973 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 1.4504 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 0.7751 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 0.5788 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -1.5827 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -1.3222 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7243 -0.6772 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -2.2542 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 -1.5115 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 -0.2646 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3277 1.2962 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 0.7838 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 2.0506 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -2.4191 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 2.4020 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 -2.5340 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 2.5114 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 1.4445 -0.5070 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 10 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 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 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 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-04222010053D 94100 0 1 0 0 0 0 0999 V2000 -5.0941 -1.2161 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 0.4835 1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1144 1.5033 -0.8299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -0.1665 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -1.4677 2.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 1.5374 -0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6222 2.3019 -2.3754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0321 0.8134 -3.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 -0.7396 1.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 -2.7917 -0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -3.1235 0.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9603 -0.3495 -0.0799 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2110 -0.4058 0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9626 0.6972 -1.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5156 0.9397 0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7759 -1.0055 1.4399 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6454 -1.0866 0.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7090 1.5645 -1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9622 -0.0476 1.5132 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1618 0.5382 -0.9545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4556 0.6999 -1.0121 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8904 0.7532 -0.7517 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1019 0.2020 -2.0401 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5031 1.0609 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 -0.3356 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.0435 -1.9431 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6104 -2.4568 1.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -0.8514 0.4307 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2724 -0.3595 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 0.4336 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 0.7119 2.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.5670 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4967 0.1385 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 2.2741 1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 2.1650 2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 -2.1849 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9898 -1.2332 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -1.3006 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 3.6317 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 -2.2963 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 4.4500 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 4.3634 1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -3.8307 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 -4.4905 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1481 0.2690 -2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 1.6581 1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6263 -0.4756 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 -1.5594 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 2.3018 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 1.5809 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.1078 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 -0.3074 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 0.4999 -3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 2.1075 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 -2.9430 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1556 -3.1067 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0859 0.3240 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8527 -0.0546 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7047 -1.3546 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 -0.3739 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 1.3616 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 0.6565 3.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 0.3189 3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -1.2218 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7126 1.0585 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 -0.2626 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 2.8239 3.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 2.3597 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 -2.9406 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 -1.7818 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -1.9187 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -1.8234 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -0.9071 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -1.7281 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -1.8531 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -1.5054 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 3.5585 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -2.4084 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 -2.6185 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 1.6671 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -0.0694 -3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1351 -0.9821 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 3.9329 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1446 4.6507 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 5.4176 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 4.6315 2.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 3.7573 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 5.2961 0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -3.4301 -2.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 -4.2590 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 -4.6186 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 -4.8537 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -5.0757 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8127 -4.6182 -0.6824 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 21 1 0 0 0 0 5 16 1 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 18 1 0 0 0 0 7 80 1 0 0 0 0 8 26 1 0 0 0 0 8 81 1 0 0 0 0 9 28 1 0 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 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 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 21 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 0 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 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 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 $$$$ XEO01261 Coumestrol -OEChem-04222010033D 28 31 0 0 0 0 0 0 0999 V2000 0.7057 1.3964 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -1.9204 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 -3.1990 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 1.4404 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 0.6583 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -0.8547 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 0.3549 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -0.5523 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 0.5411 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 0.8432 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.6445 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -2.0862 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -1.2887 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 1.7691 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 1.5561 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -0.6252 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.5959 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 0.8004 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 1.7983 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 0.6086 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -2.3745 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 2.7035 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 2.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.5502 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 -1.1620 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 2.7604 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 2.4009 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 1.5894 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 M END $$$$ XEO01262 CP-673,451 -OEChem-04222010083D 58 62 0 0 0 0 0 0 0999 V2000 -4.7216 -0.3414 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3032 -1.4115 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 -1.7604 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 -5.1894 -0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 0.8621 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 2.3409 -0.4198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 3.3680 -1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -4.0832 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 -2.9446 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -3.5412 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 -2.1923 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -2.7916 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 -0.6706 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 0.6516 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -0.8992 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 1.7154 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 0.1535 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3063 1.4592 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 2.1363 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 3.0199 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 3.2401 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 1.4866 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 2.1496 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 3.4507 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 0.2283 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4171 1.5358 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 0.2723 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -0.3680 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 0.5016 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9457 -0.2287 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2992 -2.1498 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 -4.4707 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 -2.2331 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -3.3244 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -4.3531 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -2.8546 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 -2.8210 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -1.3250 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -2.3316 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -3.4889 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -5.9159 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -4.8783 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -1.9138 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 -0.0403 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 2.2762 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 3.8712 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 4.2575 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 4.2858 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -0.2796 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 2.0489 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -1.3483 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6412 1.4298 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 0.7318 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8252 0.4146 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5675 -0.5062 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9300 -2.4655 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5375 -3.0415 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2096 -1.5534 1.0629 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 $$$$ XEO01263 CR-3294 M END $$$$ XEO01264 Cyadox -OEChem-04222010133D 29 30 0 0 0 0 0 0 0999 V2000 1.3885 -2.4237 -0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2096 2.8692 -0.0041 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2699 1.2636 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 -1.1631 -0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0526 1.6006 -0.0021 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8512 -0.0371 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 -0.6969 -0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 0.4847 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -0.6689 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 0.7280 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -0.2810 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 1.0886 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -1.5464 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 1.2252 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3069 -1.0388 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5255 0.3404 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -0.8062 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 0.0367 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4232 -0.8653 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6797 -0.1095 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 1.8389 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -2.6246 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 2.2924 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 -1.7197 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 0.7260 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -1.9035 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 -1.7122 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 -1.4906 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3645 -1.5278 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 11 2 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 M CHG 4 1 -1 2 -1 4 1 5 1 M END $$$$ XEO01265 Cyanamide -OEChem-04222009433D 5 4 0 0 0 0 0 0 0999 V2000 1.2806 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 0.3659 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -0.6399 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 3 0 0 0 0 M END $$$$ XEO01266 Cyanidin -OEChem-04222009543D 32 34 0 0 0 0 0 0 0999 V2000 0.4531 -0.8154 -0.0948 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.7701 2.6724 0.0653 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.1069 0.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -2.6149 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6405 -0.5518 2.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 -0.6447 -0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.6936 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 0.2228 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -0.5976 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -0.0056 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 1.6405 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 1.8286 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 0.8666 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -1.7083 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5404 -0.1729 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -1.5320 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 -0.0510 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 -0.2462 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -0.3885 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -0.2668 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5386 -0.4355 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 2.8388 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -2.7043 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -0.1372 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 0.0789 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -0.1114 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 -0.3011 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 2.3231 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 2.7673 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -3.4224 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5718 -0.6899 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1356 -0.6459 -1.4034 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-04222009403D 34 37 0 1 0 0 0 0 0999 V2000 4.5156 0.2791 -0.6420 P 0 0 2 0 0 0 0 0 0 0 0 0 0.8542 -0.0149 1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -0.6361 -0.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 0.6259 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 -2.5134 -0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 1.6927 -1.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -0.3381 -1.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 0.0756 0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 1.9002 -0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -1.6203 0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0567 -0.6269 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 1.7291 -0.6929 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 -0.2287 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1801 -0.1747 1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8240 -1.1619 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0169 -0.7498 0.7363 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1482 0.9272 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 -0.3579 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.4386 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1783 0.7881 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5306 0.6214 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 -1.6551 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 0.7525 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 -1.1268 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 -1.0775 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 -1.6175 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 1.9107 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2599 0.9847 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -3.0705 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 2.0441 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 2.1878 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -2.6398 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3239 1.5821 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 2.6617 -0.7024 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 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 31 1 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 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 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 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-04222009403D 43 44 0 1 0 0 0 0 0999 V2000 -0.4952 0.9739 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 2.1301 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -2.1770 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 2.0439 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -0.0645 1.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.0171 0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1221 -1.9339 -0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8220 -1.3102 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 0.5948 -0.5076 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9298 0.3979 0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2627 -0.9050 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 0.9540 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -0.4036 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 0.1751 -1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -2.5437 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 1.4051 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.8370 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 1.4459 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -1.1103 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 1.1816 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -0.2291 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.1233 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -2.0736 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -2.7576 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 1.5021 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 0.2044 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 -1.3477 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 -0.6786 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -0.7401 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 -1.2909 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.4329 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -3.3108 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -1.8003 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 -3.0229 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 2.3270 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 1.6758 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 0.9968 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -0.4636 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -1.7854 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 2.2091 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.8998 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 0.1842 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -0.2385 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 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 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 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 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 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-04222009543D 47 49 0 1 0 0 0 0 0999 V2000 -2.0042 1.9633 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 0.1574 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -0.9452 -0.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 4.0950 -0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 -1.4627 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 1.5742 1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -0.3510 0.8349 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8179 -1.8324 0.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4124 0.6563 -0.1809 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0805 0.9171 0.0292 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1047 -2.0991 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 -0.2472 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -0.1911 -0.4462 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2061 -1.3877 0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5298 -2.1888 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.5577 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 2.2489 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 2.9199 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 0.6691 1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -3.0518 -1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 2.8237 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -0.7315 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -0.6887 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 0.2251 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4893 -1.5151 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 -0.2048 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -2.4521 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 0.3351 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 1.1125 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -1.7142 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -3.1706 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 -0.2628 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6522 -2.0545 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -1.4556 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -2.2763 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 0.6605 1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 1.4409 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -3.5556 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -3.2822 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.2767 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0963 2.3308 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 3.8057 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.1192 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 0.0075 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -1.5415 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5248 -2.1856 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 2.1328 2.0498 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 13 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 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 0 0 0 0 8 11 1 0 0 0 0 8 15 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 10 13 1 0 0 0 0 10 17 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 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 $$$$ XEO01270 Dehydroascorbic acid -OEChem-04222009573D 18 18 0 1 0 0 0 0 0999 V2000 0.1500 -1.0901 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 0.1778 -1.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 -0.2865 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 2.3470 0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 0.5794 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 -2.1593 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 0.2687 0.8074 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6264 0.4553 0.0095 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7558 1.1422 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -0.4886 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 0.2344 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -1.1804 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 0.4177 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 1.4956 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 -1.5365 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -0.3177 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 0.2984 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1709 0.6369 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ XEO01271 Demethoxycurcumin -OEChem-04222010053D 43 44 0 0 0 0 0 0 0999 V2000 -6.2670 -2.4219 -0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3460 -0.6110 0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 2.2333 -0.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 1.7859 1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2944 -1.4840 -0.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 0.7393 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -0.6230 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 0.1398 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 -1.0829 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 1.6543 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 1.2257 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 -0.1741 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 0.0927 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7963 1.1944 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 1.0731 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 0.4799 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7822 0.7985 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 0.6560 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 0.1433 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -1.2281 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 0.8961 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9284 -1.7604 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 0.3641 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 -0.9644 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2305 -3.1264 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9267 -1.3590 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 -0.3497 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.6278 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2949 2.7234 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 2.2713 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6047 1.9073 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.5578 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 1.5571 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.7356 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 -1.8900 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6086 1.9331 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 -2.7980 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8284 0.9892 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3542 -1.5793 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 -2.7128 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -3.0849 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4852 -4.1721 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1911 -2.4133 -0.8253 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-04222010063D 45 47 0 1 0 0 0 0 0999 V2000 1.2647 -3.0964 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -0.0092 -0.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 2.5587 -0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -4.8983 -0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 2.5716 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 1.8901 -1.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 -1.3274 0.3455 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8738 0.0395 -0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1182 -1.6830 -0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5050 1.2886 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 -2.6132 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 1.7881 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.9976 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 2.0445 0.9231 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9965 0.7413 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 -0.3208 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8378 1.7946 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 -3.6974 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 2.3409 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -2.9193 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -0.4089 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 1.1103 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 1.2526 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 0.2386 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 2.3122 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -1.3338 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 0.1876 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 -1.5057 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 1.0476 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 2.1621 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 -0.9128 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 2.8109 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 0.3436 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 0.9776 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 1.4471 2.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -2.1906 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -3.9327 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 0.4923 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 -1.2732 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.5232 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 -0.7515 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 0.1833 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5695 0.4863 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9438 2.4716 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 3.0495 -0.7606 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 8 1 0 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 0 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 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 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 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 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-04222009533D 31 32 0 1 0 0 0 0 0999 V2000 -5.8770 0.8698 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9358 0.6152 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 -2.9767 0.8075 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -0.3930 0.3766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4472 0.0794 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -0.0527 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 0.2214 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 0.7826 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -0.5884 -0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 1.4375 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -0.8627 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -1.8410 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 1.0948 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9228 -0.2760 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 1.5697 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -0.7307 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 0.5655 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 0.4855 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 0.1273 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -0.5955 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 1.0533 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9543 1.2014 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -1.2452 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 2.2890 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -1.8150 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 1.7516 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 -0.6914 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1258 2.5224 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 -1.5784 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 1.4623 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 1.5214 0.6797 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-04222009333D 40 40 0 0 0 0 0 0 0999 V2000 1.7791 0.7984 2.3005 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 0.1338 0.4713 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -1.0792 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 1.2153 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.4298 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 0.1708 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 -0.8454 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 1.4803 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 0.1851 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 2.5989 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 1.9430 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -1.0163 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -2.0014 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.1473 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -3.1695 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 2.4618 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -1.6370 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 3.2690 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.9305 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 1.3371 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 2.8356 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 3.5141 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 2.2988 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 1.1705 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 2.8531 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 2.1552 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -3.0862 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 -3.9867 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -2.9001 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -3.5230 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 3.0108 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 2.2879 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -1.5349 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.4534 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 4.2394 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 2.7311 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 3.4325 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -2.8582 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -2.0205 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -1.1122 0.0945 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-04222009333D 42 42 0 0 0 0 0 0 0999 V2000 0.2543 -1.3257 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 1.3244 -0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 0.3910 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -0.3919 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.7400 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 2.7410 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -2.4224 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 2.4249 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -1.5804 1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 1.5808 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -0.1464 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 0.1466 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -3.5660 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 3.5692 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.3086 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.3055 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -0.2931 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.2925 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -0.1471 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 0.1458 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -2.9728 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -3.6293 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 2.9735 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 3.6298 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -1.5148 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -2.2309 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 1.5174 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 2.2336 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -1.8455 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -0.6847 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.8431 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 0.6824 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -4.4836 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -3.3167 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -3.7660 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 4.4867 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 3.3209 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 3.7690 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -0.5228 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 0.5219 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -0.2616 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 0.2597 -1.2121 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 $$$$ XEO01276 Dieckol M END $$$$ XEO01277 Dihydrosphingosine 1-phosphate M END $$$$ XEO01278 Malotilate -OEChem-04222009353D 34 34 0 0 0 0 0 0 0999 V2000 -1.1968 2.6196 -0.7766 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 2.5448 0.7778 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.5714 -0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -0.4467 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.6846 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -0.6178 -1.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -1.7167 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 -1.5423 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 0.3386 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -2.9662 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 -1.7841 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -2.8399 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1603 -1.5461 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -0.3700 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 -0.3041 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 1.6789 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 4.1209 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 4.0873 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -1.6006 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 -1.3985 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -3.8687 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.9880 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -3.0264 -0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -2.6368 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -0.8663 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -1.8652 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -3.7052 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -2.9026 -0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -2.9346 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -2.3588 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 -0.5951 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 -1.6520 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 5.0544 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 4.9922 0.6455 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 $$$$ XEO01279 Dimethyl formamide -OEChem-04222009403D 12 11 0 0 0 0 0 0 0999 V2000 1.8969 -0.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -0.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 1.7184 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 1.7183 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -0.5996 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -0.5997 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -1.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ XEO01280 Dioscin M END $$$$ XEO01281 Diosmetin -OEChem-04222010033D 34 36 0 0 0 0 0 0 0999 V2000 -0.5318 0.6494 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -1.6685 0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 0.0110 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -2.9141 0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6154 3.0552 -0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 2.0440 1.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -0.5668 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -0.5470 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 0.6163 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -0.3975 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.8387 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 -1.7495 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 -0.5406 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 1.8359 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 0.7641 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 -1.4171 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 1.8665 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 0.6808 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 0.9053 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -0.1147 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -1.2760 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3478 0.6020 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -2.6819 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 2.7608 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6093 1.5682 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -2.3273 -0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 0.7034 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4392 -2.0727 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 -2.4511 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 2.8914 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 1.9577 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 1.6109 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -0.0197 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4276 0.6680 -0.9718 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 $$$$ XEO01282 Dithiothreitol -OEChem-04222009583D 18 17 0 1 0 0 0 0 0999 V2000 2.1855 1.5381 0.8235 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 0.9331 0.2663 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -1.4960 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -1.5486 0.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -0.5284 -0.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5432 -0.2893 0.2024 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6622 0.7272 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 0.6640 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -0.9680 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 0.0805 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 1.4626 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.4397 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.2441 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9843 1.6428 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -2.2842 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.3852 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 1.9961 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 1.4947 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO01283 DMU-212 -OEChem-04222010053D 42 43 0 0 0 0 0 0 0999 V2000 -5.2004 0.0688 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 -2.4479 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 2.3185 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8428 -0.0762 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.3281 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -0.0619 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2669 -1.3312 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 1.0734 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 -1.4650 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 0.9393 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -0.4694 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 0.3375 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 0.4833 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -0.6459 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 1.1820 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4892 0.0597 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -0.7849 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 1.0432 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 0.7846 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 -3.0035 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6857 3.4257 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 -1.1022 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 -2.4582 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 1.8029 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -1.4440 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 1.4365 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -1.3111 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 1.9537 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 -1.5658 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 1.7037 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 1.8283 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 0.3364 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 0.7260 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -3.3172 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -2.2799 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0061 -3.8812 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 3.4324 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 4.3340 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1165 3.4769 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 -0.9203 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0541 -2.0965 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4636 -1.0679 -0.6648 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-04222009403D 36 35 0 0 0 0 0 0 0999 V2000 4.3006 -2.5693 -1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 2.2945 2.5269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 -2.6115 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 2.2980 -2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.5503 -1.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 2.4467 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -0.5906 1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 2.4427 -0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -0.2550 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8527 -0.2518 -0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.2596 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.2292 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.6020 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.2674 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -1.6090 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 0.2645 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -1.4924 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 1.7658 1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 -1.5237 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 1.7648 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2592 -1.1120 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.6363 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 0.6954 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -1.0501 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -2.1457 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -2.2060 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 0.0588 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 -0.1544 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -2.1524 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -2.2069 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 0.0375 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -0.1463 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -2.4899 -1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 3.2732 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 -2.5478 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 3.2776 -2.4994 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 $$$$ XEO01286 Egtazic acid M END $$$$ XEO01287 Ellagic acid -OEChem-04222010033D 28 31 0 0 0 0 0 0 0999 V2000 -0.9834 2.3204 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 -2.3204 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 2.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -1.9999 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 -0.5413 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 0.5412 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 3.6989 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -3.6989 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -0.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.0912 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 1.3665 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -1.3664 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 1.0223 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -1.0223 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 0.8971 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -0.8971 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 -1.5136 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 2.5620 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 -2.5620 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -0.3807 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 0.3807 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 2.5006 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -2.5040 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 1.7079 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6018 -1.7710 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 -1.4916 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -0.2586 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO01288 Ellipticine -OEChem-04222009343D 33 36 0 0 0 0 0 0 0999 V2000 -1.4359 1.7331 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -1.2304 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 1.0569 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -0.4337 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 1.5504 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 0.6270 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.7559 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 0.8546 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -2.7022 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -1.5315 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 1.1030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0552 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -1.6243 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 -1.2993 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -0.0005 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 2.7380 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -3.0584 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -3.3013 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -2.9396 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -2.5596 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 3.3201 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 3.3195 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 3.6159 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 2.1144 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 2.1023 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.7037 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -2.1424 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 0.1585 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 0.3955 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-04222009553D 102102 0 1 0 0 0 0 0999 V2000 -3.0898 1.3119 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 1.5801 0.5466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -2.5269 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 1.5715 -1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -0.9739 -1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8987 -0.8416 -0.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -0.0443 2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 1.8556 -1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -4.6655 -0.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 3.1769 0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 -2.0282 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -1.6278 0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 3.1528 -0.9864 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6075 -0.9899 0.5835 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2871 -3.0078 0.2217 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7527 4.5153 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 -1.4388 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 -3.9900 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 2.4337 0.8563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0793 0.6838 1.0592 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0118 -2.8906 -1.5514 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0413 3.6930 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4584 1.3423 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -2.7954 -3.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 2.3503 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -1.8815 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0889 -0.6561 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7597 0.1215 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 2.1151 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -3.5079 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 5.5794 -1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 -0.2665 1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 4.4429 -2.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 -2.5794 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -5.3697 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -3.4729 2.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 4.0330 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -3.1181 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -1.3872 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6051 3.7176 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 3.7945 1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 0.4201 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -3.1037 -3.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 2.6847 1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 -1.4125 -3.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 2.8129 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1056 -0.5951 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -3.0114 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 4.8378 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2059 -1.7953 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7938 -4.1027 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 2.3856 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 0.4958 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3534 -3.9009 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 4.5821 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 1.5410 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -3.5303 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 5.2795 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3707 -0.6037 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 6.5246 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 4.0020 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0056 0.5003 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 5.8162 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0015 -2.2632 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 0.2035 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 5.4494 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -3.4841 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 3.8870 -3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 -2.8689 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -5.3170 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -5.9632 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -5.9544 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -3.2988 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -4.2072 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -2.5466 2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 3.5213 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 4.9665 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 4.2251 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -2.7795 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -3.4938 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -3.9598 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -1.4150 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -2.1379 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -0.4037 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 2.8588 -1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 4.6197 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 3.7430 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8917 2.9779 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 4.7363 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 3.7703 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 -0.5071 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -3.1758 -4.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 0.9135 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 2.5700 2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 -4.0682 -3.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 0.1543 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -1.0355 -2.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -2.3476 -3.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 3.1316 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -1.4823 -4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 3.4029 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -0.6485 -3.5543 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 20 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 0 0 0 0 13 29 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 48 1 0 0 0 0 16 31 1 0 0 0 0 16 33 1 0 0 0 0 16 49 1 0 0 0 0 17 32 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 0 0 0 0 19 25 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 26 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 44 1 0 0 0 0 23 56 1 0 0 0 0 24 43 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 60 1 0 0 0 0 31 63 1 0 0 0 0 32 59 1 0 0 0 0 32 62 1 0 0 0 0 32 65 1 0 0 0 0 33 61 1 0 0 0 0 33 66 1 0 0 0 0 33 68 1 0 0 0 0 34 64 1 0 0 0 0 34 67 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 93 1 0 0 0 0 42 96 1 0 0 0 0 43 92 1 0 0 0 0 43 95 1 0 0 0 0 43 98 1 0 0 0 0 44 94 1 0 0 0 0 44 99 1 0 0 0 0 44101 1 0 0 0 0 45 97 1 0 0 0 0 45100 1 0 0 0 0 45102 1 0 0 0 0 M END $$$$ XEO01290 Eriodictyol -OEChem-04222009573D 33 35 0 1 0 0 0 0 0999 V2000 0.2555 -0.7760 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 2.9376 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 1.8339 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4895 -2.9112 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 -0.3549 -2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -0.5257 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4206 0.3672 0.5202 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0226 1.6438 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 0.1281 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 0.5948 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 1.8321 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.6415 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.6563 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 -0.0067 -0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 0.0434 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -1.8202 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -0.5258 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7608 -1.7611 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -0.2265 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 -0.1764 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 -0.3113 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 0.4483 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 2.5120 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 1.6058 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 0.0467 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2137 0.1465 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -2.7848 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 -0.4885 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 -0.2414 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 1.6541 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 -2.6857 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 -0.2674 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2581 -0.5945 -0.7360 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 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 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 $$$$ XEO01291 Esculetin -OEChem-04222010023D 19 20 0 0 0 0 0 0 0999 V2000 -1.5995 1.1351 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 -1.1379 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 1.6232 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 0.8882 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.8521 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 0.5341 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -1.4098 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 1.3748 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 -0.5786 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 0.8102 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -1.6688 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -1.0920 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 0.3736 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -2.4906 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 2.4538 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 -2.7488 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -1.6950 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -2.1065 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 1.0644 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO01292 CINPA1 -OEChem-04222010003D 58 60 0 0 0 0 0 0 0999 V2000 -0.6615 -2.0388 -0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8327 -1.2722 0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 0.6815 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 0.2143 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -2.7536 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -0.4614 0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 2.7920 -1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9616 2.3582 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 1.8691 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 0.6865 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 2.2459 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9186 1.1953 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -1.1595 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -1.5681 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3912 -0.0653 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 2.2489 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 3.1861 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 1.1011 1.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 0.3257 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 1.4873 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -3.5441 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -2.4086 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 3.0818 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 2.0409 2.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -2.7395 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 -3.6545 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1358 -0.2517 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 -1.2000 0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -2.3973 1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 3.7738 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 2.9289 -2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 1.4040 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5775 3.0946 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -1.7858 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 -0.7843 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.9621 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 3.1563 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 4.0078 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 0.3134 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 1.8622 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -4.4971 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -3.8359 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -1.7012 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9203 -1.9112 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 3.8151 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 1.9632 3.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 -1.8265 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 -3.3489 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 -2.4850 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3002 -3.3957 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -4.0858 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 -4.4226 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 -1.3021 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6126 -0.2767 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5510 -1.2033 -0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5673 -2.4180 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5066 -3.3291 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9568 -2.3740 1.2132 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-04222009313D 38 38 0 0 0 0 0 0 0999 V2000 -1.1151 -2.6307 0.9842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 1.6989 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7935 -0.2868 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 1.2163 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -0.8360 0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 2.6955 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -0.5105 0.6036 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -1.7913 -0.9332 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 0.0966 -1.6289 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 -0.1082 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -0.7342 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -1.0374 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 1.3494 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -0.0277 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 0.2720 1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -1.0334 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 1.4137 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 0.4057 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 0.5975 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -0.7492 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -0.3761 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -1.7155 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -0.8285 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -2.0810 -1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 -0.9631 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -0.8006 -2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5814 2.0369 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 1.5409 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 1.6114 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 1.2759 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 0.3277 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 -0.0087 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 3.0059 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2498 3.4029 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -2.4956 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -1.8880 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 0.9258 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 -0.0845 -2.5447 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-04222009553D 49 51 0 1 0 0 0 0 0999 V2000 2.7198 -2.3129 0.7531 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 1.8121 -0.7114 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 1.3371 -0.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 2.3022 0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 0.0353 0.7767 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 -1.6240 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 -0.9302 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1898 0.9718 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1552 0.3073 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -2.8536 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 -2.0842 -1.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 -0.7211 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 0.3761 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 1.0053 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 -1.6491 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 1.6304 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.0199 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 0.3652 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -0.2305 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 3.2660 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 -1.5671 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 0.5312 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 4.5843 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -2.1322 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 -0.0340 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -1.3657 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 1.7160 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 -3.3418 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8754 -2.5662 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2723 -3.6119 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0190 -1.2380 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 -2.5440 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3580 -2.8275 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2004 0.1598 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 -0.3883 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0958 -1.2653 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4584 0.9476 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 -2.6807 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 1.2333 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 2.7147 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -1.5839 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9272 2.9569 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9944 3.3486 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 4.5160 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 4.9175 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 5.3489 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 -3.1690 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 0.5630 -0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1508 -1.8057 0.0581 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 $$$$ XEO01296 Eucalyptol -OEChem-04222009333D 29 30 0 0 0 0 0 0 0999 V2000 -0.0266 -1.1890 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 1.1397 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 -0.4308 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2129 -0.3664 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 1.4396 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.4400 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 0.4485 1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 0.4490 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -1.4263 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 -0.7526 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -0.7519 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 1.7855 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 1.3788 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 2.4665 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4421 2.4670 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 1.3797 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 0.9921 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -0.1782 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -0.1775 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 0.9926 -1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -0.9190 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.0809 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.0806 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.1279 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -1.8011 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -0.6753 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -0.1269 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -0.6745 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -1.8003 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO01297 Excavatolide B -OEChem-04222010083D 83 86 0 1 0 0 0 0 0999 V2000 -2.8128 0.8142 -1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1792 -1.6940 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 0.8583 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 0.5465 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -1.4478 2.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 4.2587 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 -0.2887 -1.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -2.7040 -0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0972 -0.7647 1.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 1.7101 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -3.6841 2.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 4.2636 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 -2.8986 -2.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -0.1874 -0.4461 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4123 0.7987 0.3167 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9799 0.4888 -0.7131 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7764 0.1451 0.7204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7851 0.3966 1.3013 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8397 -1.6064 -0.8982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4862 2.3289 -0.0627 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1163 1.1449 0.9319 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0398 -1.1816 1.3369 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9041 2.8664 -0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8499 -0.5059 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 2.6316 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 1.6395 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 0.8070 2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 -1.9152 -0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8539 -2.0969 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 3.2852 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.8630 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -2.6649 -1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 0.2878 2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -3.1497 -2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 1.1292 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -2.7650 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 4.8256 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 1.1452 3.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -3.3844 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 0.9553 -2.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 -2.9389 2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0487 6.2678 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 -4.8539 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 0.3350 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 -0.8139 1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -2.2877 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 2.4014 -0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 1.0582 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -1.6210 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 2.3438 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 3.1466 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 3.1232 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 2.2754 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0107 2.3059 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 1.3460 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 0.2845 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 1.8795 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 0.5527 3.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -1.1788 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -1.9818 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 4.2465 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 3.5313 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 2.8906 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 -3.9172 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -2.6958 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -4.1140 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -3.3728 -3.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -2.3436 -3.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 0.8734 3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 0.9852 4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 2.2006 2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 1.4819 -2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3099 -0.1062 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 1.3809 -2.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -4.0003 2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 -2.4017 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3779 -2.5747 3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 6.7145 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 6.8061 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 6.3470 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 -5.3070 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1248 -5.0325 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 -5.3403 -1.7586 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 19 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 33 1 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 23 1 0 0 0 0 6 37 1 0 0 0 0 7 24 2 0 0 0 0 8 28 1 0 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 0 0 0 0 16 24 1 0 0 0 0 16 26 1 0 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 0 0 0 0 19 29 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 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-04222009343D 42 41 0 0 0 0 0 0 0999 V2000 3.3039 -2.8119 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -0.4163 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 1.9386 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 0.7735 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 1.7948 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 -0.0984 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.8252 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 0.4556 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 1.9502 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.2856 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -0.5181 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 0.1917 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -0.4755 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -1.8228 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.0644 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -2.0078 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.2307 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -0.7991 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 1.9297 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 2.9178 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 2.5959 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 1.9337 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -0.9619 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 0.7129 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.0556 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 2.6417 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 1.6010 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 2.5184 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 1.3535 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -0.3843 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 1.1339 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -0.3323 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2402 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -1.9075 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -2.0594 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 -0.3570 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 1.0240 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -0.5100 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -2.5239 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 -2.3303 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -2.3629 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -2.6700 1.6299 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-04222010003D 39 41 0 0 0 0 0 0 0999 V2000 -0.4834 -1.9615 0.3253 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 1.7665 -0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 0.3056 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -0.2908 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 0.4324 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -0.7915 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.4269 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.2781 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.2650 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -0.3343 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -0.6623 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3706 -1.4973 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7957 1.7996 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -1.2725 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 0.9222 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -1.9495 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0323 2.4171 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 0.3026 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -0.9540 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 1.2407 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 0.6431 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0199 0.3856 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 -1.1301 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 -1.4809 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2693 0.0511 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -1.3441 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8544 -1.8432 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 -2.3672 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0620 -0.8230 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 2.3893 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6894 -2.2550 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 1.6686 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -2.8669 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 3.4863 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 -1.6911 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 2.2234 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4824 1.0880 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8640 -0.2478 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5165 1.3523 0.6573 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 $$$$ XEO01300 Fenamic acid -OEChem-04222009363D 27 28 0 0 0 0 0 0 0999 V2000 -3.4726 -2.0781 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -2.4456 -0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 -0.4918 0.4033 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 0.3264 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 -0.2273 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -0.2647 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 1.7055 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1742 0.5981 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -0.9366 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 0.6340 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 2.5308 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0472 1.9771 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -0.7108 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4585 0.8597 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 -1.6640 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 0.1872 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 -1.4128 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 2.1643 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 0.2010 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -1.6384 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.1546 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 3.6041 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 2.6203 -0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7568 -1.2344 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7719 1.5548 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 0.3620 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -3.0450 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 M END $$$$ XEO01301 FG-7142 -OEChem-04222009363D 28 30 0 0 0 0 0 0 0999 V2000 3.2996 1.8986 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -1.7780 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 -1.3497 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 -0.1693 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 0.0650 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 0.4495 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -1.3289 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -0.7216 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 0.7695 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 1.6893 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9871 -0.7163 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -2.0325 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 0.0019 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 1.7105 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 0.5243 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 0.6572 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 0.3303 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -2.7515 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 1.8535 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 2.6230 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 -1.6398 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -3.1130 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 2.6640 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 0.5626 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -1.1762 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 0.3882 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3230 -0.3709 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 1.3205 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 M END $$$$ XEO01302 Fipronil -OEChem-04222009343D 30 31 0 1 0 0 0 0 0999 V2000 -0.7085 -1.0266 -2.3309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.6942 2.3796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -0.1727 0.9346 S 0 0 1 0 0 0 0 0 0 0 0 0 -5.7414 -1.0947 -1.1876 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -1.0829 0.9804 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 0.7743 -0.1217 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -1.6380 -1.2663 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -2.6093 0.4645 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -2.3707 0.3375 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 0.7302 0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.5417 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 1.6482 -0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.4081 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 3.4128 -1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 0.3149 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.2549 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 0.3722 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 1.5384 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -0.3996 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 0.8018 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -0.1400 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -0.6270 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 0.5746 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -0.3831 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -1.7633 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 2.5676 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -1.1843 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.9513 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.9957 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -1.7478 1.3406 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-04222010033D 31 33 0 0 0 0 0 0 0999 V2000 -0.5692 -0.7563 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 2.7213 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 3.0029 -0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 -2.7210 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -0.7346 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 -0.9056 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 0.3635 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 0.6811 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 -0.5768 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 0.0303 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 1.6305 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 1.8729 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 0.8034 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 -1.7226 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -0.1978 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -0.0571 1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1098 -1.6047 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -0.3441 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.5127 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -0.3724 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -0.6001 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 1.7759 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 -2.7057 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 -0.1324 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 0.1175 2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 -0.2424 -0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -0.4387 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 2.4278 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -2.4547 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -1.2665 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1615 -0.6940 -0.3809 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 $$$$ XEO01304 Flavone -OEChem-04222009443D 27 29 0 0 0 0 0 0 0999 V2000 -0.1912 0.8759 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 -2.8170 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -0.4860 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.2686 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5569 0.7459 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -0.0154 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -1.7034 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -1.5098 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.5586 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 1.9152 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 -0.9749 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5493 1.1851 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 0.6127 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 1.8470 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2815 -0.7357 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 1.4240 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 0.4636 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -2.4015 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -1.5103 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 2.8804 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -1.9122 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 1.9475 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 0.5639 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 2.7562 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -1.4810 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 2.3572 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 0.6501 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01305 Formaldehyde -OEChem-04222009303D 4 3 0 0 0 0 0 0 0999 V2000 0.6123 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.2426 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.2424 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 M END $$$$ XEO01306 Formononetin -OEChem-04222010023D 32 34 0 0 0 0 0 0 0999 V2000 -1.7449 1.8480 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -1.9666 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 -0.1500 0.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2336 0.3010 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 0.3664 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -0.5407 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 0.2306 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 -0.8186 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 0.7830 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 1.5773 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -1.5867 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9741 1.0685 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 0.1798 1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 0.1531 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 0.0260 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -1.2986 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 0.0519 1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 0.0250 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -0.0256 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -0.2238 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 2.5077 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 -2.6245 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.2380 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 0.1904 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 2.0997 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 -2.1174 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1652 0.0129 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 -0.0298 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7286 -0.5362 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5412 -0.3204 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -1.1151 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 0.6962 -1.5362 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-04222009343D 31 33 0 0 0 0 0 0 0999 V2000 2.7703 -0.8474 0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -2.6252 -0.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -1.2060 0.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -0.3397 -0.7802 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -1.9447 0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 1.5633 0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 2.0011 -0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 0.6506 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 0.3540 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 0.0264 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.7009 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -0.9676 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 2.5241 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 0.2231 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -3.3396 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 3.9582 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 1.2839 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 0.8445 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 -0.4581 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 0.9301 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -0.7734 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 1.7210 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -3.4525 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -3.7943 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -3.8654 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 4.5695 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 4.1834 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 4.2536 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 2.2560 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8945 1.4070 1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 -1.2046 1.9366 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-04222010033D 30 32 0 0 0 0 0 0 0999 V2000 0.1560 0.9422 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -2.5227 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -1.8843 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.8446 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 2.8460 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -0.5255 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -0.1664 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.4418 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 0.1881 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -0.6683 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 1.8780 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 0.4689 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 0.3476 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 0.3643 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 0.6830 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.7000 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 0.8594 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 2.8690 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 0.3593 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 0.2139 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 0.2438 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 0.8071 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 0.8373 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.1207 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 -2.2152 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -2.5972 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1237 2.5663 -0.0003 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 $$$$ XEO01309 Gallic acid -OEChem-04222009303D 18 18 0 0 0 0 0 0 0999 V2000 3.1158 -0.0411 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 2.3803 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -2.4076 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.1764 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 1.0917 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 0.0417 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 -0.0142 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 1.2075 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -1.2081 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 1.2354 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 -1.1801 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 0.0708 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 2.1912 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -2.1299 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 0.8760 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 3.1216 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 -2.2390 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 -1.1460 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 M END $$$$ XEO01310 Ganoderic acid A -OEChem-04222009583D 81 84 0 1 0 0 0 0 0999 V2000 0.3220 -3.1472 -0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -2.6372 1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 2.9673 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7440 0.6166 -1.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 1.3633 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -2.0805 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 -0.5561 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.7690 -0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5171 0.4071 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9447 0.0603 -0.3408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5651 -1.9636 0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7785 -0.6326 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 0.7518 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0168 -1.4774 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 0.5865 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 1.7195 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -0.5953 -0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5303 -1.9221 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1043 0.7675 0.3507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9994 -1.7626 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -0.7883 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 0.4707 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 1.8358 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 -0.6256 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 1.8594 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 1.1307 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 1.9436 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 0.6337 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 0.3445 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 2.2860 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 -0.7218 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 -1.8484 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 1.0280 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 1.3116 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 0.0148 -0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6584 0.2991 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8764 -0.8703 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.3024 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.2035 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -1.9231 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -1.7900 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -0.7447 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 2.5857 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 1.8397 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -2.5530 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.5129 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.6417 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -2.7130 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 0.1053 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -1.6436 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.8743 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -0.3714 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 1.3823 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 0.4611 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 2.8532 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 1.6931 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 1.3114 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 2.0590 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.3653 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 2.2455 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 2.7057 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -0.7342 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 0.5886 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -3.8127 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 2.6803 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 2.5848 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.8250 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7088 0.1804 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9318 -0.8553 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 -1.5734 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -2.7981 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3027 -1.8419 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 -1.8481 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -2.0522 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 1.9621 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 1.8748 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -0.5282 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 0.8952 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0969 -0.6360 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4445 0.8450 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -2.6504 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 64 1 0 0 0 0 2 18 1 0 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 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 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 0 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 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 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 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 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 0 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-04222010093D 69 74 0 1 0 0 0 0 0999 V2000 -1.8794 -1.4042 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 -1.3966 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -1.8856 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -3.5751 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 1.8725 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 1.8654 1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -3.8106 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 -0.7074 -0.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2336 -0.3050 -1.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6789 0.9742 -0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1527 0.3344 -0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7596 -2.1429 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2091 1.3983 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2211 -1.4639 -0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3355 2.1361 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 1.7191 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 0.1398 -0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7022 -1.0784 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 -0.0485 -0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2697 -0.0512 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 0.3053 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 0.3987 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -2.4394 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 1.9950 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 2.4909 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 0.8961 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 1.6315 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 2.5929 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 -0.8013 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.6130 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -2.9124 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 2.0249 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 0.8355 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 2.5845 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 -2.7855 2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 0.6806 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -2.9621 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -2.3167 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 2.8094 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 2.7471 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 2.5037 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 1.7287 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -0.1242 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.8681 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -1.9211 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -0.0740 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.7637 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 0.1782 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -0.9409 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 0.2858 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 1.1830 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.5857 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 2.4749 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 2.7739 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 1.2507 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 3.2844 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 3.4202 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -1.0123 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 -1.7114 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -0.6019 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 1.5788 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 0.6110 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -0.1769 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 2.3924 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 0.1655 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7121 3.4483 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -2.9790 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -1.7893 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -3.5193 2.7333 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 23 1 0 0 0 0 3 14 1 0 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 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 12 37 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 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 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 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 $$$$ XEO01312 Geraniol -OEChem-04222009593D 29 28 0 0 0 0 0 0 0999 V2000 4.2204 -1.7134 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 0.6359 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 0.7573 -0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 0.6658 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 0.7110 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -0.3525 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.9407 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -0.3304 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -0.1965 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -1.7551 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -0.3625 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 1.4494 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1534 -0.2950 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 -0.0230 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 1.7082 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 1.6728 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 2.8068 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 1.9571 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 2.0908 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 -1.2125 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -0.8207 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 0.8370 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3153 -0.5020 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -2.0746 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -1.8643 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 -2.4424 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 0.0386 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 0.1869 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 -2.1849 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END $$$$ XEO01313 Germacrone -OEChem-04222010063D 38 38 0 0 0 0 0 0 0999 V2000 1.1758 -1.4051 -1.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 1.3163 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 -0.1884 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 0.3725 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 1.5593 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 1.5343 -0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -1.8492 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 -1.6696 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 1.7121 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -1.0060 -0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -0.8546 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 0.4524 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 1.3694 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -2.3429 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 1.7696 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 -0.7699 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 1.8501 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 1.7503 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -0.6570 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -0.2910 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 1.4013 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 2.4977 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8707 -1.5497 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.8978 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.8386 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -0.4520 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 0.3645 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 1.5422 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0566 2.0905 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3838 -3.3814 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -1.8329 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 -2.3831 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 1.6645 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 2.1033 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 2.5573 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -0.5940 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.9725 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -1.6781 0.2040 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-04222010083D 53 58 0 1 0 0 0 0 0999 V2000 -0.3619 0.4613 -1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 2.7188 0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 -1.8592 -1.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 -0.4818 1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9815 1.9732 -0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -2.0382 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 3.2864 -1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -3.7387 -0.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8075 -1.5935 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 0.3448 0.6837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2534 -0.3649 -0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7280 1.0040 -0.4018 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7521 1.5143 1.4434 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4246 0.6529 -0.0349 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2079 0.7820 -0.0286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8654 -0.4505 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 -0.5273 -1.4831 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2564 1.2989 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 0.3433 1.4258 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6108 -1.7981 0.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3154 2.4544 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 0.1152 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -0.3818 -0.7008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5878 -2.6001 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -0.8884 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 1.2536 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -0.9801 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -0.4835 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -0.0169 -1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 1.6159 2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 1.4298 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 -0.5399 2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 -1.4703 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -0.4261 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.6709 2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7874 2.2541 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2002 1.1845 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -2.2058 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -1.2034 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 1.8129 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 2.1009 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 0.9165 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 1.6209 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -1.9966 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.9488 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 -0.8299 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 -1.3606 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -0.7993 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.2653 -2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 0.4621 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -0.9159 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 0.6560 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -2.9730 1.7953 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 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 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 20 1 0 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 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 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 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 31 1 0 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 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 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 0 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 $$$$ XEO01316 Glutaral -OEChem-04222009343D 15 14 0 0 0 0 0 0 0999 V2000 -2.5643 -1.1122 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 -1.1006 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.0930 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 0.9464 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 0.9357 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 0.1137 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.1241 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -0.5383 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -0.5968 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.5620 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 1.6128 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 1.5575 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 1.6015 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 0.6932 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.7209 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO01317 Glyceryl 2-arachidonate M END $$$$ XEO01318 Glycochenodeoxycholic acid -OEChem-04222009453D 75 78 0 1 0 0 0 0 0999 V2000 -3.5032 -1.5620 -2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 2.2781 -2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.7590 -1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1900 2.0020 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1510 1.0174 -1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1890 -0.1159 0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -1.0675 -0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3864 -0.3140 0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7728 -1.1376 0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3132 0.3228 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8066 0.3372 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9544 -0.4931 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6933 -0.4958 -0.0524 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8833 1.1342 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 1.2037 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 -1.9785 -0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5724 -2.3698 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -1.9638 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -1.9193 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 1.7772 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -0.9310 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.1567 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9392 0.2246 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -0.2662 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 2.4629 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4988 1.6312 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5018 -0.3629 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 1.2936 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -0.0913 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -0.3680 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5174 -0.2890 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0480 0.9566 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.5113 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -1.6375 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 0.7743 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 0.1368 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6854 -0.6150 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.6268 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.7428 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 2.2529 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 0.9280 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -3.0290 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -3.1167 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -2.8145 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -2.0566 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 -2.6332 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 -2.4180 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -2.4985 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 1.7302 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 2.4107 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -1.9443 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -0.3330 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -0.9978 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -0.8099 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 -0.3578 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 0.2916 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -0.3251 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -1.2773 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 0.3520 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 3.4527 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 2.6523 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 1.5784 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 0.2828 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -1.3938 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -1.9057 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 1.3889 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 1.9809 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 1.6654 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 2.3260 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 0.9556 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -0.7172 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 0.2248 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1757 -0.5499 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5022 -1.0963 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 2.7996 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 65 1 0 0 0 0 2 26 1 0 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 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 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 0 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-04222009443D 80 84 0 1 0 0 0 0 0999 V2000 6.7804 -1.8284 -0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -1.3875 2.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -3.0159 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 -1.3415 0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 1.2983 0.4277 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0796 -0.2382 0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5167 -0.1280 0.6561 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5336 1.0753 -0.2832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5675 0.2024 -0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8900 2.2121 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 0.0402 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.5796 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -0.0653 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -0.0213 0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5425 1.3836 0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3134 2.4221 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -1.7248 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8126 2.2754 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.8156 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 2.0460 1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.5621 -0.7563 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6649 0.5931 1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -2.0072 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.5262 -1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -0.9201 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -0.7879 1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 1.2802 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -1.0039 -1.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3637 0.4021 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 0.8579 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 0.1771 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 2.0411 1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -1.7923 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4498 -1.7728 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -0.7374 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -0.4922 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3735 2.9082 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3375 2.8801 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 1.4870 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 2.3167 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -0.5277 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8722 3.0316 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 3.0286 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.3709 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -2.0472 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 3.2774 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.8870 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 1.6434 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 2.0147 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 3.1102 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8588 -2.1877 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0934 0.4407 2.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 0.3066 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 1.6625 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -1.5483 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1602 -3.0848 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 1.0408 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -0.5463 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.6755 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.5457 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -1.9205 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.4700 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4493 2.2852 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6045 0.9161 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 0.3473 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 0.8902 -2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 0.5925 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 0.8035 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 1.9079 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 -0.4131 -3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 1.2305 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 -0.1042 -2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 1.4583 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 2.1198 2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 3.0509 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -1.2582 -3.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -2.7801 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -1.9474 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 -1.4534 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3545 -3.5317 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 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 0 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 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 13 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 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 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 32 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 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 0 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 $$$$ XEO01320 Glyphosate -OEChem-04222009343D 18 17 0 0 0 0 0 0 0999 V2000 -2.2620 -0.0863 0.0780 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 -0.8192 -1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 0.9054 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -1.0218 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 0.5614 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 -1.3218 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 0.0793 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 0.9970 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 0.8070 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -0.1009 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 1.6034 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 1.6556 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.4720 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 1.3956 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 1.4776 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 -1.5105 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 0.5244 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 -0.0510 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ XEO01321 Go-6976 -OEChem-04222009343D 47 52 0 0 0 0 0 0 0999 V2000 -3.0082 3.3400 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -1.2568 0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -1.7532 0.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 4.1900 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -1.4904 -3.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -0.2537 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 1.1075 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -0.5013 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 0.6369 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 2.2181 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 1.9516 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 0.8372 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -0.5580 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.1264 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 3.6736 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -1.5218 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 3.2078 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.6393 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 1.6981 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -2.8424 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -1.0608 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 0.2670 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 -2.4597 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.8798 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 1.1859 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.1719 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -0.6764 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -2.0184 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -2.1033 -2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 4.1421 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 3.8747 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -3.2900 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -2.9216 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 5.1709 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 2.7635 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 -3.0264 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -3.7893 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 -2.5719 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -2.1109 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 1.3061 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -3.5152 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -3.9459 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -2.7005 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 1.8589 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -0.5481 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 -0.3528 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -2.7362 0.2961 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-04222010023D 33 35 0 0 0 0 0 0 0999 V2000 -0.2676 0.7234 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -2.7757 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 -1.9865 -0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 2.9485 0.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -3.0168 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 2.7452 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 0.5374 -2.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 0.7875 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -0.6869 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6272 0.5634 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 -0.4081 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -1.8921 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 -0.0955 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 -1.6703 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 -0.7892 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 1.7215 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 1.6235 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 0.3706 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 0.0766 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 0.0287 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 0.3729 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 0.3249 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 0.4970 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 0.2915 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.0183 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0206 -0.1020 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 0.4207 2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 -2.4951 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 -2.7177 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 2.8222 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5042 2.4850 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 0.3870 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3184 1.2128 -0.3850 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-04222010123D 77 81 0 1 0 0 0 0 0999 V2000 -2.6060 -0.6733 -2.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -2.4406 2.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 3.6431 -0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5715 -1.2875 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2408 -2.2972 0.2966 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -1.4372 -0.8121 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -1.8859 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 -1.9706 2.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 4.8491 0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2375 2.3915 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 1.5175 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 2.2879 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 3.5905 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 5.4868 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 0.1562 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 1.9705 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 0.6159 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 5.8665 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -0.2791 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7026 -0.3925 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 -2.7174 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1184 -3.1466 0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9665 -0.9051 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.1379 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 1.8020 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 4.5598 2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2626 -0.8172 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -0.8250 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 0.7493 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.2687 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 -0.9420 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1687 -2.9221 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 -2.5248 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 -2.3581 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 -2.3128 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8650 -1.9970 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8551 -1.8148 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8416 -2.5032 -2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0651 -1.4434 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 4.5960 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 4.4757 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 5.8014 1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 6.3949 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 2.6869 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 5.4238 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 6.7349 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 6.2291 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -1.3389 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 -2.9152 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0025 -3.3218 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5087 0.6263 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -0.3317 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8691 -0.8074 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8178 -0.2856 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3423 -4.1846 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 -3.1168 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 2.5650 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 0.9168 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 1.5657 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 4.2193 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 3.6812 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 5.0877 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0835 -2.6067 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2839 1.5799 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 0.7329 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 -1.4613 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6757 -1.9267 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -3.1234 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 -3.8350 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7828 -1.8786 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 -1.8229 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2655 -1.5841 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 -3.3281 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 -2.6995 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2787 -2.2099 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9537 -1.3399 1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9079 -0.4887 2.6206 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 0 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 23 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 49 1 0 0 0 0 21 50 1 0 0 0 0 22 55 1 0 0 0 0 22 56 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 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-04222010123D 58 61 0 0 0 0 0 0 0999 V2000 -7.0827 -0.8232 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 -2.1798 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -0.9616 -1.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 1.3075 -0.5651 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 1.1280 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 2.3680 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 4.6045 0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 -0.8881 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 -2.3169 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -2.7264 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -0.9500 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -3.1681 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 -2.3512 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 0.1735 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -4.4460 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -2.8405 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -4.9153 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -4.1118 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 0.0607 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 1.2015 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 2.3506 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -0.0628 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 3.5793 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9542 0.1445 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 3.6665 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 -1.1009 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 4.8843 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 5.7725 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 5.9623 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0022 -1.9141 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -1.4473 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -2.4372 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -3.0218 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -1.6923 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 0.0495 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -3.5552 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -1.9196 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -0.3068 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 -0.5474 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 -5.0918 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -2.2276 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 -0.8383 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6713 -5.9051 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5287 -4.4706 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 1.9748 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.3596 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -0.8905 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 0.4483 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 0.9411 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 2.8350 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 4.9935 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 6.5818 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 6.9209 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0353 -2.2561 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6734 -2.7377 0.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3559 -1.0851 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7118 -0.6115 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1065 -2.2584 0.5573 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 11 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 32 1 0 0 0 0 9 33 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-04222009583D 72 75 0 1 0 0 0 0 0999 V2000 -1.7665 -1.4275 1.4693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -4.2934 -1.8218 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -3.7297 0.1190 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -2.1919 -1.3208 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 2.4259 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9148 0.6215 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 -0.2294 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.2630 1.8815 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3740 0.8124 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -0.3957 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 0.7442 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -1.5533 2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 0.9740 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.8269 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 1.3053 3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -2.4665 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 1.9369 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -0.1469 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -0.3732 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 2.2427 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 2.0404 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -2.4801 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -3.3146 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 0.0012 -2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 -0.3596 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 2.3907 -2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 2.0540 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -3.3423 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 1.2700 -3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5524 0.8541 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -4.1766 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -4.1905 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -3.3909 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 2.4553 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 2.3034 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 2.6380 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 2.3344 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.6687 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 2.5169 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 2.1750 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5737 0.7334 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 1.7208 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -0.4820 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.3055 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 0.3299 3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.5985 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -2.0468 2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -1.4471 3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 0.5475 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 2.0684 3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 2.7742 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.1859 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -1.1541 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -1.3415 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 3.1286 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 2.9859 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -3.3575 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -0.8724 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4461 -1.2938 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 3.3788 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3601 2.9989 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -4.8438 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 1.3853 -3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 0.8646 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 -4.8721 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 2.1593 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 2.7969 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 2.8191 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 2.5430 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 2.7412 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 2.5872 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2141 -0.3114 0.0817 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-04222010073D 50 52 0 0 0 0 0 0 0999 V2000 5.4119 3.9008 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 1.3512 -1.2125 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7933 1.9995 0.9516 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 -1.3920 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -0.0844 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 -1.8698 -0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 0.2653 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 0.9813 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -2.4974 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 0.5113 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 0.3557 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -2.1270 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 1.3682 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 1.5232 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -2.9149 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -3.0740 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 0.8480 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 0.6922 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 0.9384 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 2.3601 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 2.5150 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -3.9534 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -4.1125 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 2.9335 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9458 -4.5522 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 1.2901 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9686 1.1807 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3652 1.5630 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -1.1427 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -2.7875 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 0.4491 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 0.1666 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -1.2376 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -2.4355 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -2.9294 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 0.9297 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 1.2028 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -2.4565 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -2.7387 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 1.0501 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2492 0.7563 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 2.6775 2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1371 2.9575 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 -4.2957 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -4.5783 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -5.3605 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 1.6571 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 0.7984 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 4.0656 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0527 1.5910 -1.0733 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-04222010013D 81 83 0 0 0 0 0 0 0999 V2000 6.0408 -0.9094 1.4062 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -0.0636 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 1.0742 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 -0.0913 -1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 1.0698 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -1.1912 -0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5551 -0.1809 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0787 -1.5861 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6158 0.6368 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2635 -0.2615 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3988 -1.5321 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9349 0.6871 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4476 -0.7112 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -0.6570 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 2.3200 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -0.7057 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 3.0873 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 3.1741 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 3.6715 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 3.7582 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 4.5264 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -1.1371 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 -0.0628 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -2.4696 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 -3.3883 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -2.7729 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -2.0191 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 -2.9577 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -1.4502 1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -2.3888 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 -1.6351 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 0.7095 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 1.4907 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2617 1.4636 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 0.5024 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3490 0.3401 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -2.1421 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2248 -2.1563 -0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7909 0.1999 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2562 1.6599 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3733 -0.9668 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 0.7188 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2280 -1.0945 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7736 -2.5493 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7952 1.2537 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6849 1.2242 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3568 -0.6369 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7239 -1.2270 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 0.0624 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -1.6401 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 2.0799 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 -1.4016 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 0.2799 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7286 2.4337 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 3.9074 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 4.0005 -1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 2.5876 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 2.8652 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 4.2813 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 4.4255 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 2.9524 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 4.8716 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 5.4214 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 -2.1410 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 -0.5071 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 1.1120 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 -2.9630 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4963 -2.2525 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -4.3321 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -3.6591 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -1.8711 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -3.5420 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -0.8712 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 -2.5505 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7973 1.0658 0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 2.5175 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 1.5753 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1538 0.9260 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 2.4418 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 1.6402 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 0.9364 -2.4407 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 $$$$ XEO01328 Hemin M END $$$$ XEO01329 Hexylresorcinol -OEChem-04222009353D 32 32 0 0 0 0 0 0 0999 V2000 -1.1392 -2.2816 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 0.4986 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -0.0528 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 0.1296 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 0.1970 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -0.0874 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 0.0477 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 0.0550 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 0.3286 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -1.0505 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.3072 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -0.9010 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 1.4568 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 0.3526 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -1.0691 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 0.6403 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.1382 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -0.5732 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.5076 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 1.2067 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.6552 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -1.0526 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -0.9675 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 0.7391 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 0.2149 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 1.3493 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.3657 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 2.1748 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -1.7654 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.4359 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -2.2093 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -0.3655 1.2310 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 $$$$ XEO01330 Hirudin M END $$$$ XEO01331 Homocysteine -OEChem-04222009533D 17 16 0 1 0 0 0 0 0999 V2000 3.3715 -0.5548 0.3014 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 -1.5744 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 -0.1686 1.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 1.8818 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 0.6208 -0.7056 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9109 0.1720 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 0.0088 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3753 -0.3855 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 0.7570 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -0.7815 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 0.8988 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 -0.7220 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 0.9569 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 2.2248 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 2.5910 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 0.4986 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -2.2157 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END $$$$ XEO01332 Honokiol -OEChem-04222009523D 38 39 0 0 0 0 0 0 0999 V2000 0.2904 2.6918 -1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 -0.4259 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 0.6990 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 0.4056 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -0.6601 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 -0.3776 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 0.1017 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 -0.1646 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 1.8298 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 0.9062 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -0.1595 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 -1.5000 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -0.8218 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 1.2318 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.6235 2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 2.0959 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -0.6903 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -1.9237 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -0.6356 -1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -3.2260 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -0.7676 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.0487 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.5185 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -2.2155 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 -2.1265 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 -0.2569 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -1.2378 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 1.4500 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 1.0200 3.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 2.9725 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5559 -0.1296 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -1.6331 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 3.4119 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4855 0.0037 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9577 -0.0376 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0922 -1.1804 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 -3.9694 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -3.5713 0.8319 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-04222010113D 52 57 0 1 0 0 0 0 0999 V2000 4.0430 0.5702 0.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -1.2818 1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 1.1683 -2.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 -0.9729 1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1651 4.2186 -2.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 1.0537 4.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -5.2223 -2.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6976 0.6020 -1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -0.3149 0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9441 0.8779 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 0.0643 1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -1.6425 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -0.4270 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0172 1.5508 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 1.3239 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 0.1089 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 0.5137 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 1.0635 -1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 0.3568 2.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4408 2.6753 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6918 2.4379 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -0.2870 2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -1.8666 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.6215 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 3.1163 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6317 0.5371 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.5454 3.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -0.0217 3.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -3.0695 -2.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 -3.8244 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -4.0483 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -0.5628 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 1.6586 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -0.5410 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 1.6805 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 0.5807 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 0.4195 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 3.2189 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 2.7750 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 -1.1310 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -2.5073 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -0.2579 4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -3.2395 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -4.5828 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -1.4437 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 2.5235 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2991 -1.1713 2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 4.5642 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -1.4008 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3413 2.5603 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -5.7813 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0658 1.4530 -0.9470 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 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 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-04222009423D 32 31 0 1 0 0 0 0 0999 V2000 -4.3175 0.7974 0.6675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3683 -0.0898 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -0.0723 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 0.5709 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 0.6352 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -0.0476 -0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3042 0.0266 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 0.7537 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.5259 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 0.0995 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 -1.4114 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 0.2637 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -0.0254 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -1.1269 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 0.4958 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 1.6417 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 1.6922 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 0.6507 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 0.0159 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 0.7281 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 1.8040 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 -1.6553 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 -2.1259 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -1.9523 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -0.5400 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 1.1279 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 -0.2073 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -1.4744 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -2.1034 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4863 -1.7637 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 1.7129 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 0.2621 -1.5073 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-04222009573D 91 92 0 1 0 0 0 0 0999 V2000 2.0053 -2.5780 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 1.8124 -1.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3078 -0.3156 -2.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 -3.2477 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 -0.9221 0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0949 -1.3789 -0.7373 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0917 0.3902 1.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0844 -0.2027 -0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4501 0.2757 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -1.5104 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -0.6417 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -2.0588 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -0.3264 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 0.8595 2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 0.7756 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -2.7072 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -0.4721 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.7255 -2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -0.2784 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -3.3374 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 1.6969 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 2.1293 2.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 -1.3421 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 0.0077 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -3.4609 -3.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -4.6988 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 3.3905 2.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 -1.3305 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 2.8062 -2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 -0.8729 1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 3.6503 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 4.6304 3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 4.1309 -2.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 -0.3531 1.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 -2.2340 3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 -0.5202 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 -2.3423 1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 5.1978 -2.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 4.6534 -3.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 1.1981 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 1.2436 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -0.3959 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.1941 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 -1.4817 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -1.7081 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 -2.8093 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -2.5850 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 0.9934 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 0.1320 3.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.4861 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -0.9597 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -0.9015 2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 0.7642 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -2.6983 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 1.1728 -4.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 2.0347 -3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 2.0069 3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -2.1098 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 2.5054 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6788 1.0528 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -3.9153 -4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -2.4841 -3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -4.0810 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -5.4233 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 -5.0906 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -4.6750 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.4930 -2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 3.9646 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 4.4537 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 2.7931 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 4.3881 3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 5.2250 3.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 5.2430 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0356 0.0626 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9313 -0.8509 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8795 0.4722 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 -2.8532 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -1.6433 4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -2.9046 3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2626 -1.0292 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0138 0.5566 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 -0.8188 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -2.5957 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -2.9044 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7353 -2.7019 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.8510 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 4.7668 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 5.8054 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 4.8431 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 5.6028 -3.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6355 3.9995 -4.0323 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 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 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-04222010093D 73 78 0 1 0 0 0 0 0999 V2000 -1.6102 -3.7318 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -0.2803 2.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 3.8538 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9701 1.4137 -1.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 -0.2464 1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 1.7936 0.7336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1979 -1.9132 0.8502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 1.9629 -0.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 0.3436 0.5166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6777 -1.5943 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0119 -0.4804 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -2.5137 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 2.4335 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 0.2515 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 1.5129 2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -1.6000 -0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -2.7398 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 2.6232 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 -0.7974 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -2.4441 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -2.2951 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 0.5569 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 -1.4186 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -2.3219 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 2.6744 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -2.0169 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 1.3022 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8855 -0.6733 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -2.0486 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -2.4154 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6819 -1.8969 -2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8237 0.6871 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 2.8556 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5893 -1.8673 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 -2.2633 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -1.9898 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 3.9870 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 1.8904 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 4.1555 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 2.0589 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 3.1915 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 0.2031 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -2.0328 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -0.3662 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9646 -0.1615 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 3.3532 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 2.7198 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 1.2295 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 2.0211 3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 -2.6318 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.2283 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -3.8040 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 -2.5598 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 0.9601 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4584 1.0480 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7703 -2.4770 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -2.4489 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 2.0968 -2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 3.6452 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 2.3609 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 -1.1580 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -1.9555 -3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2816 -2.6437 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 -1.6830 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -1.6521 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -2.3618 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 -1.8714 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 4.7488 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 1.0112 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7415 2.3347 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 5.0380 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 1.3115 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4145 3.3231 1.0105 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 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 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-04222010013D 50 52 0 1 0 0 0 0 0999 V2000 5.8208 1.6191 0.0153 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 -1.2813 -0.9517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -0.1903 -0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 2.5106 0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 -0.2073 0.6508 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 2.7321 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 3.7917 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 4.1052 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 4.8003 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 1.4214 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 0.0864 -0.2524 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1222 -1.0558 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 -0.3268 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 -0.3719 2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -2.1287 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 -0.9982 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 -0.6382 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -3.1800 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 -2.0496 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 -0.7833 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9389 -3.1406 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 0.3336 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -2.0314 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 0.1992 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 -2.1658 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -1.0505 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 2.7616 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 1.9983 -1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 3.8617 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.9724 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 1.6249 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.4167 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 4.0168 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 4.6659 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 5.7324 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 5.0448 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 0.1642 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 0.4624 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.4191 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.3111 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -2.1699 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 -0.1926 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -1.5666 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 0.1689 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -4.0300 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -2.0227 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -3.9600 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 1.3051 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 -2.9052 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -3.1470 -0.5331 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 5 11 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 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-04222009553D 51 54 0 1 0 0 0 0 0999 V2000 3.8040 1.6804 1.7546 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 0.0316 -1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 -1.5966 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 2.4170 -0.6639 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 0.0218 -0.4473 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3779 -0.3259 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9680 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 1.4604 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -0.8175 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 0.6288 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4341 -2.0446 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -1.7445 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5703 -2.9705 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -2.8200 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 -1.2492 -2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -0.4752 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 -0.4502 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 3.3238 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 3.5264 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 0.7878 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 0.7473 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -0.4033 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -1.6214 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 -1.5997 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 1.9842 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8272 -0.3630 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7909 2.0057 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5052 0.8344 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 -0.3471 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -1.3353 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 0.0308 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 1.6341 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 0.6998 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3764 0.2681 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 -2.2072 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -3.8082 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -3.5430 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -1.4375 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -2.0932 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -1.2396 -3.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 -0.5403 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 0.4514 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 4.0389 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 4.4732 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 1.6607 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -2.5613 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2627 -2.5266 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 2.9120 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4060 -1.2664 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3193 2.9374 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5912 0.8519 -0.0431 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-04222009563D 39 41 0 1 0 0 0 0 0999 V2000 3.1578 1.6729 -0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -1.7923 1.6022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 2.7823 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 1.1345 -1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -0.5347 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.5891 -1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4518 -1.2041 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 0.8170 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8777 -1.3564 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 -0.7355 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 1.5580 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 0.7017 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -1.2817 0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6275 -0.0496 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4177 0.6169 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 1.1156 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 -2.8579 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -0.0802 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 0.0826 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 0.2950 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 -1.2634 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 -2.2829 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -0.7063 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 -2.0906 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3963 0.1491 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 1.5808 2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -0.0080 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 2.1509 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 -3.1844 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -3.2196 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -3.3601 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 1.9711 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -0.9116 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 -0.1801 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3399 0.1640 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 0.9757 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -0.7887 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -2.5902 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 1.0988 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 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 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 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-04222009443D 34 36 0 0 0 0 0 0 0999 V2000 -0.9434 -0.8666 0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -2.8863 0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 1.7731 0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 4.0049 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -1.5421 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -0.5629 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.2763 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.7542 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1148 1.0826 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 0.0641 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.5430 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 2.4856 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 -1.0667 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -3.4831 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 3.4382 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 -1.3609 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 3.1199 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -0.6488 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6298 -1.1093 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 0.6234 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 0.2970 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -2.7450 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 2.7446 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -0.1941 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4856 -1.9306 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -4.5621 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 4.4852 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -2.2697 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -0.3484 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3731 -1.2848 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 -2.0399 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 1.4246 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 0.9765 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.4819 -1.8052 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-04222009483D 38 40 0 1 0 0 0 0 0999 V2000 0.4580 3.4466 -0.3712 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 2.4847 0.5637 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 2.0335 -0.9926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -0.4488 0.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4307 -1.9989 -0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3047 -0.3490 0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -0.4100 -0.9588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0909 -1.4169 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -0.5598 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 0.9631 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 0.7955 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -0.5046 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 -0.6296 -2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 -0.9821 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 1.7700 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4778 0.2097 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 -1.3062 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -0.0199 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 1.3467 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 0.1217 1.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 -1.3941 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 -0.6800 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 -1.3270 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 -1.1444 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 -1.9551 0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8493 -2.1504 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -0.3577 -3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -1.6749 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 -0.0002 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -2.0394 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 0.8247 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -1.9023 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 0.6724 2.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4489 -2.0231 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 -0.7507 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0213 -2.3602 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0229 -1.1134 -1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4029 -1.9010 -0.6071 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-04222009353D 32 35 0 0 0 0 0 0 0999 V2000 -1.0719 2.9567 0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 0.5990 -2.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -0.1217 1.3714 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 1.6556 0.4825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 0.6501 -2.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 0.5363 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 0.2509 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -0.3761 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -0.0562 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 0.2999 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.3158 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 0.3515 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 1.7772 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 -1.7556 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 -0.2336 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 -0.1829 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -0.6974 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -2.3544 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 -1.6032 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -0.5638 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 -0.8165 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -0.2387 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6414 2.4138 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -2.3555 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 0.3503 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 0.0029 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 -0.8943 2.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 -3.4179 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6161 -2.0887 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -0.6633 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 -1.1111 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 2.8351 0.7795 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-04222009543D 30 34 0 0 0 0 0 0 0999 V2000 -2.0547 1.7656 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -1.7656 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -0.4488 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 0.4488 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 1.0033 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -1.0033 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 -0.4855 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -1.4197 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 1.4197 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 0.8704 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -0.8704 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -1.5072 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 1.5071 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 1.2225 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 -1.2225 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0591 -1.1521 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 1.1521 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4501 0.1991 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -0.1991 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -2.4738 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 2.4739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4113 -2.5498 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 2.5497 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 2.2623 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 -2.2623 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 -1.9285 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 1.9285 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5078 0.4493 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5078 -0.4493 0.0012 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 9 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 10 1 0 0 0 0 6 9 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-04222009363D 58 61 0 0 0 0 0 0 0999 V2000 -7.2595 -1.2312 -1.4641 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 4.7126 -1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 -2.2806 1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 1.1545 -0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -0.2473 1.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -0.0101 1.5569 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 0.8939 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 1.6836 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -0.2726 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 0.9629 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 1.2567 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 2.9561 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 1.5013 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -1.4047 2.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 -1.2920 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 3.4841 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 0.8082 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 2.7648 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -1.2774 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 -0.5572 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -1.9137 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 -1.8531 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -0.7610 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3665 -1.7795 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5893 -0.7467 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 -1.7650 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -2.0495 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 -1.6025 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 5.3974 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7232 -1.2487 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 -1.9940 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -1.5467 -3.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -1.7426 -2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 2.3460 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.8734 2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 3.4721 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 0.9935 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -1.5002 3.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 -1.2724 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -2.3511 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7993 3.1837 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -0.2558 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 0.1605 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 -0.6606 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 -2.6368 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 -2.3080 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 -0.3669 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -2.1829 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -0.3408 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -2.1591 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -2.2732 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4284 -1.4464 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 6.3551 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 5.6270 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 4.8531 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 -2.1535 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -1.3504 -4.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.7003 -3.4439 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-04222009523D 33 37 0 1 0 0 0 0 0999 V2000 0.0282 0.5505 1.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -1.6591 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -0.4383 -1.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1613 1.7324 -0.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 1.3076 -1.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -1.6942 1.0121 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8492 -0.5692 1.6388 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1469 -0.8944 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -2.4854 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -0.1035 0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 0.3668 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 -0.6607 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -1.2535 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 1.3225 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -0.2924 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 0.9176 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 0.9537 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -0.1767 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 1.3868 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 0.8434 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 0.8462 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -2.3634 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -0.9225 2.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -3.1894 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -3.0834 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 -2.2316 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 2.2961 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 1.3601 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 -0.6008 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 2.1816 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 0.6905 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 1.3233 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 2.0114 -1.2727 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 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 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 $$$$ XEO01346 Iodoacetamide -OEChem-04222009353D 9 8 0 0 0 0 0 0 0999 V2000 2.2658 0.0024 0.4781 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -1.1353 0.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 1.1639 0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.0307 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 -0.0616 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 0.9429 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -0.8186 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 1.2307 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7202 2.0391 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END $$$$ XEO01348 K-7174 M END $$$$ XEO01349 K075 compound -OEChem-04222010053D 20 20 0 0 0 0 0 0 0999 V2000 -3.0647 -1.1204 -0.0214 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 1.0692 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -1.6593 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -1.7978 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 0.9375 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 1.1184 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 1.4313 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -0.1944 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -0.0702 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -1.3986 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.5686 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 -1.2862 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 2.4020 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -2.4021 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 2.4369 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 1.1040 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 2.9214 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 2.9395 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 2.3710 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 -2.4514 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO01353 Kaempferol -OEChem-04222010023D 31 33 0 0 0 0 0 0 0999 V2000 -0.1128 -0.8909 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 2.6247 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 1.7646 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 2.8281 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 -2.9789 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -0.8694 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 0.4928 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -0.7494 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 0.2523 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 1.7099 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 1.5082 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -0.0408 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 0.5761 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -1.9185 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -1.8396 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -0.5947 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -0.1705 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -0.1896 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -0.4487 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -0.4681 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -0.5974 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -2.8895 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -0.5315 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -0.0578 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -0.0920 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -0.5474 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -0.5832 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 2.3567 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 2.5050 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -2.7393 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -0.9249 0.9140 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 $$$$ XEO01355 Ketoglutaric acid -OEChem-04222009293D 16 15 0 0 0 0 0 0 0999 V2000 3.7402 -0.6979 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 -1.6692 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.3637 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 -0.3863 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 1.6090 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 0.3062 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -0.6143 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -0.4522 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.1465 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 0.3946 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1833 0.9525 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.9439 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -1.2357 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -1.2740 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5921 -0.2119 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 0.1353 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 M END $$$$ XEO01356 KMUP 1 -OEChem-04222010083D 51 54 0 0 0 0 0 0 0999 V2000 4.4615 2.5015 0.8749 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 1.5263 -0.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5593 2.0961 0.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -1.3632 0.1696 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 -0.3825 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 -1.4075 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7281 -0.0732 0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 -2.2380 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 1.8369 -0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -0.1775 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -1.4100 1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -0.2066 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 -1.4791 1.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 -1.3518 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.3920 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 0.0089 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -0.3338 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -0.8696 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 -2.5313 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 1.0642 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 1.3128 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.9173 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.3373 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 1.6729 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4579 -0.5571 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 -0.6909 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 3.2868 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8643 0.7379 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 0.7430 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -0.1242 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -2.2968 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -0.5302 2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 -1.0254 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 0.7315 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 -1.4198 1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -2.4417 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -0.4706 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -2.2325 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 -2.3005 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.5508 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 -3.5291 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -1.9316 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 2.6779 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1863 -1.2845 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7948 0.0593 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 -1.2920 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -1.3329 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1111 3.5974 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 3.7134 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 3.6727 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9092 1.0183 -0.3379 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 $$$$ XEO01357 Kojic acid -OEChem-04222009353D 16 16 0 0 0 0 0 0 0999 V2000 -0.8380 1.0962 0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 0.3330 -0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 1.0396 -0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -1.6843 -0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1472 -0.2555 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 -1.2180 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -0.5473 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.8379 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 0.6120 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 1.4623 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -2.2721 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -0.3599 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -1.5783 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 2.5386 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 0.1572 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 2.0120 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01358 Kolaviron -OEChem-04222009553D 67 72 0 1 0 0 0 0 0999 V2000 -0.1282 -2.8509 0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 1.0998 -0.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 4.7203 -0.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -0.8821 -2.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 -1.3235 -2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 3.3963 -1.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 4.6667 -0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3704 -1.8938 -3.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 -4.9291 -0.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1431 -1.6453 4.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 1.5543 3.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5751 1.6756 1.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -1.3819 -0.9968 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8062 -1.5913 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0262 -0.0889 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 1.1392 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -1.4528 -1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 2.3338 -0.5483 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1679 2.3180 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2286 3.5081 0.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9685 -1.6058 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 -2.3263 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -0.1336 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 3.6046 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 -2.9903 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 2.2766 -1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 2.1571 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 1.0472 -1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -2.5196 -2.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -0.6934 2.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 -2.5315 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 -3.8768 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 1.9344 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 2.2186 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -3.3912 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -4.0725 -0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 -0.7068 3.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0649 -2.5450 2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1015 -1.6325 3.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 1.7725 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 2.0567 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 1.8335 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 1.7518 1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -2.2569 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 -0.8326 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 2.4979 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 3.3898 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 1.0074 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 0.0348 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 -3.2609 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -4.4051 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 1.8723 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 2.3911 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 5.4272 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -3.5527 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.9626 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 0.0068 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 -3.2734 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 4.1890 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 2.1158 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 -2.1665 -3.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -5.3126 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7636 -2.3482 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1616 1.4650 3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8345 2.7425 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7448 0.9474 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 1.6047 1.8100 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 3 20 1 0 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 0 0 0 0 14 21 1 0 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 0 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 $$$$ XEO01359 Kynurenic acid -OEChem-04222009353D 21 22 0 0 0 0 0 0 0999 V2000 0.5072 2.8307 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 -1.7554 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 0.3883 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 -1.0558 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.7784 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 0.5573 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -0.0465 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 1.6511 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.8077 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 1.2604 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 0.8573 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0543 -1.5089 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -0.1811 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -0.4115 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 -2.0160 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 2.0560 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -2.8477 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 1.8844 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7842 -2.3135 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 0.0441 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0324 -2.0410 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO01360 L-708714 M END $$$$ XEO01361 L-754394 -OEChem-04222010053D 95100 0 1 0 0 0 0 0999 V2000 1.7483 0.4897 -2.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 -0.7650 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 2.7573 -0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -0.3684 1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8343 -1.5197 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 0.1010 -0.4481 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.5949 -1.1717 0.8575 N 0 0 1 0 0 0 0 0 0 0 0 0 4.2135 -0.6045 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 2.5284 -1.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1908 -0.7883 2.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 0.5749 -0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6104 0.2613 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -1.3288 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 0.3109 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -1.6141 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 0.3124 -1.2754 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3849 1.4435 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 1.4136 0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6983 -1.9031 0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6759 2.0649 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 -1.4631 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 -1.8655 1.3232 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6986 -3.1768 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 -2.7172 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 0.0656 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 2.5149 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3502 -3.4465 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 3.9284 -1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9123 -1.4798 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -2.8517 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 2.8479 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -4.3155 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1353 4.6887 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1514 4.0821 -2.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6847 4.4813 -2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 -2.1389 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -3.7160 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4687 -4.4423 -2.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8603 -0.8407 2.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 2.1590 2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 3.8443 0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7025 -2.1179 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5461 -1.4391 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 2.4664 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 4.1516 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5340 -2.6335 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3670 3.4627 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8155 -2.2429 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 0.1040 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 0.8527 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 0.5857 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.6640 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 -1.9392 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6928 1.2703 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -0.4367 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -2.6949 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 -1.1216 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -0.6646 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 1.3803 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 2.4130 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 1.5938 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -2.4745 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -2.4669 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 -0.7655 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -1.7398 2.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -3.0655 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -3.9877 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 3.4347 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 2.2449 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 -0.1514 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3737 1.8582 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.2509 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -2.3059 -2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8512 -4.8867 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 5.7350 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 4.2465 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 4.7016 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3401 5.1333 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 3.6844 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0251 3.5353 -3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 5.5157 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 3.8898 -3.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 4.4883 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 -0.7831 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -3.8341 -3.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 -2.6634 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9474 -5.1148 -3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5612 -0.3193 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 1.3820 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 4.3863 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 1.9294 2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9927 4.9267 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2373 -3.2175 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 3.7016 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7756 -2.3921 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 72 1 0 0 0 0 2 22 1 0 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 8 19 1 0 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 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 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 17 18 1 0 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 93 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 M END $$$$ XEO01362 Lactacystin -OEChem-04222010063D 49 49 0 1 0 0 0 0 0999 V2000 0.8975 0.4085 0.2202 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 2.3960 0.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -1.3352 1.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 0.6021 -1.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -0.0520 -2.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 2.0607 1.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 3.2077 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1157 -1.5203 -1.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -0.1502 -0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -0.2594 0.3708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 -0.0460 -0.0256 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1698 1.2162 0.7600 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7315 -1.2926 0.8555 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7111 1.1923 0.7433 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6166 -2.6054 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 0.5459 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 0.0724 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 2.5429 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 -3.7167 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 -3.0747 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 0.4754 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 0.8012 -0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6162 2.1460 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8131 -1.3337 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -2.2812 0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 1.2207 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 -1.2160 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 0.5411 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -0.6254 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -2.4772 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 3.0338 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4743 2.4253 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1712 3.2092 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 2.3994 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -3.9528 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -3.4196 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -4.6345 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 -3.1945 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 -2.4464 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 -4.0634 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -2.0569 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 1.2434 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -0.4866 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2814 0.8955 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -0.2165 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 2.9395 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 -3.1928 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0043 -1.8059 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 -2.5498 1.5942 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 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 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 10 22 1 0 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 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 16 1 0 0 0 0 14 18 1 0 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-04222010043D 47 48 0 0 0 0 0 0 0999 V2000 5.2864 -0.0617 0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -3.4337 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -2.2721 -1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8063 1.9712 0.8778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 2.0331 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 0.5389 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 2.4977 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 2.2718 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 2.8778 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 0.2229 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 -0.3989 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -1.1247 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -1.7465 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -2.1093 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -1.4786 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 3.7528 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -0.7375 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -1.2134 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 -4.0382 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 -0.3711 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 0.9960 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8154 -0.9777 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 1.7885 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -0.1852 0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7495 1.1979 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 2.0145 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 3.5798 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 2.2715 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5413 1.8604 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 3.3458 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 1.8635 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.8394 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 0.9513 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -2.5190 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -2.4133 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 4.3280 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 3.9139 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -0.8733 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9848 0.1682 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -3.5369 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -4.0125 1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -5.0823 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 1.4991 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 -2.0536 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 2.8664 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8535 -0.6576 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5774 1.3986 1.0311 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 $$$$ XEO01366 Linalool -OEChem-04222009413D 29 28 0 1 0 0 0 0 0999 V2000 2.5076 -0.9774 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.4122 -0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3689 -0.7150 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -0.1797 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -1.1429 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 1.0800 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 -0.5861 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 0.0890 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -0.3726 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.4061 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 1.8107 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -0.3150 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -1.8028 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 0.9060 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 -0.5931 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -2.2162 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -1.0598 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -0.7622 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 1.6101 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 -1.5444 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.5717 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 -0.5032 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 0.3604 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -1.3298 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 2.2142 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 1.6655 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 1.3876 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 2.8790 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 1.3791 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO01367 Linoleic acid -OEChem-04222010023D 52 51 0 0 0 0 0 0 0999 V2000 -7.1640 0.1939 0.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 -0.7625 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 1.3128 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 2.1518 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 1.5406 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 1.9047 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 0.6702 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 2.7876 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 0.8502 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 -2.2797 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -2.6178 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 2.5259 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2196 -2.0881 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -2.8878 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 1.6049 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 0.7218 0.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6669 -1.7770 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 0.0065 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 -0.5651 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4605 -3.2928 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.5445 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 0.2512 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 3.2146 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 1.9320 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3129 1.3061 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 2.5979 0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 2.0841 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 0.8475 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -0.3852 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 0.9135 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 2.6741 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 3.8424 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 1.9001 0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 0.5749 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3131 -1.3719 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -3.0879 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -3.5029 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 -1.7937 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 3.1240 -1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -1.3335 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 -3.0129 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -3.6830 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -1.9896 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 1.5207 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4242 0.5500 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9058 1.2447 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -2.6426 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -0.5057 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -4.2190 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -3.4564 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 -2.5128 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9139 -0.3540 0.5759 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 $$$$ XEO01368 Linsidomine -OEChem-04222009373D 22 23 0 0 0 0 0 0 0999 V2000 -3.5618 -0.1343 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 1.0331 -0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.0179 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 0.1226 0.1113 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3320 1.3661 -0.2480 N 0 5 0 0 0 0 0 0 0 0 0 0 3.9707 -0.9479 0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 1.1959 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -1.1780 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 0.9753 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8388 -1.3275 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 -0.8061 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -0.2815 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 1.4752 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 2.0347 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -2.1059 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -1.0556 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 0.8062 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 1.8593 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -2.1454 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -1.5617 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 -1.8458 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -0.3266 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 6 12 2 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 M CHG 2 4 1 5 -1 M END $$$$ XEO01369 Lithium chloride M END $$$$ XEO01370 Mangiferin -OEChem-04222010033D 48 51 0 1 0 0 0 0 0999 V2000 3.3049 0.4997 -0.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 -0.9893 2.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -1.6340 1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 0.4608 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 2.3245 -2.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 1.7086 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 -1.4060 -0.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 -2.1108 -1.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 2.0140 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1602 1.3671 0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3658 -0.9659 -0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 -0.8639 1.1401 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8764 -0.4971 1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6480 0.2226 0.3552 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4973 -0.0716 -0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6352 0.9891 -0.7106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2232 -0.1888 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 1.3504 -2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 0.5850 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -1.3442 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 0.1945 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -0.9597 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 -1.7302 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 0.9904 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 0.4959 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7349 -0.6759 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7866 1.1847 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -1.1634 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 0.6928 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 -0.4789 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -1.8580 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 0.2893 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 1.1473 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 -0.9511 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.9098 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 0.4811 -2.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1863 1.7654 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.1274 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 -1.9119 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7027 1.2476 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -2.6317 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 1.9459 -2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 2.1567 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7885 -1.5408 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 2.0982 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 -2.0770 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 2.1525 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2437 -1.7819 -1.2981 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 12 1 0 0 0 0 2 38 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 15 1 0 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 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 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 $$$$ XEO01371 Memoquin M END $$$$ XEO01372 Mepirodipine -OEChem-04222009573D 65 68 0 1 0 0 0 0 0999 V2000 0.2510 1.9851 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 3.3915 -1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 -0.6231 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 -2.3219 0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -3.6332 0.8607 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5349 -2.4403 2.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 2.0453 -0.1857 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.2732 1.2460 2.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -2.7713 1.1143 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2885 2.6670 -1.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8487 3.7937 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 1.7170 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 3.5017 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7317 1.5513 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 0.4513 -0.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9487 1.6565 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 2.4624 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 0.0938 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 -0.1767 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2956 1.9805 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -0.5827 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.2271 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -0.2798 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -0.8831 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 3.1083 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -1.1909 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -0.9350 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 -1.1860 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0956 -0.3470 2.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -1.6300 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -2.2333 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -2.1515 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -1.8955 -2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -2.6069 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -2.5038 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 -1.4869 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 3.0454 -1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 4.7739 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 3.7973 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 1.9304 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.6689 -1.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 3.9935 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 3.8543 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 1.7301 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4505 2.1041 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 0.8335 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5077 1.5157 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 0.4708 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 -0.6068 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 3.7988 2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 3.6904 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 2.7155 3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -0.9096 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -0.4700 -2.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 0.4576 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 -1.0283 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6507 -0.8927 3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -1.9210 2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -2.9939 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -2.1689 -3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -3.6582 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1938 -3.2467 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2699 -2.3434 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7257 -1.8204 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2007 -0.9205 -3.1898 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 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 0 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 $$$$ XEO01373 Mequindox -OEChem-04222009563D 26 27 0 0 0 0 0 0 0999 V2000 0.6431 -2.9724 -0.1083 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6347 2.3831 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 0.7743 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -1.5820 -0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 1.1319 0.0236 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3623 -0.6191 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 0.7463 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -1.1866 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 0.1133 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -0.9640 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 1.7334 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -2.3046 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 0.5739 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 0.0159 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 1.3625 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 0.7942 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 -2.0025 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 2.7914 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -1.9351 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 -2.9374 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -2.9216 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 2.1227 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7714 -0.2770 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 0.5647 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7918 1.8412 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3608 0.1406 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 1 -1 5 1 M END $$$$ XEO01374 Methanethiosulfonate -OEChem-04222010023D 9 8 0 1 0 0 0 0 0999 V2000 0.0097 0.0615 0.0728 S 0 0 2 0 0 0 0 0 0 0 0 0 1.6575 -0.6670 -0.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 0.8743 -1.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 0.9024 1.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -1.1712 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -0.6656 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 -1.7576 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -1.8133 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 0.3824 -2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END $$$$ XEO01375 Methoxydimethyltryptamines -OEChem-04222009313D 34 35 0 0 0 0 0 0 0999 V2000 2.8263 2.4254 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -2.7418 -0.0537 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 0.3973 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -1.2117 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 -0.5799 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6934 -0.5443 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 -0.2057 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -1.5269 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -2.5614 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 0.8057 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -1.2258 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 1.1218 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 0.1201 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7851 0.6942 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 1.6300 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 3.4030 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.3014 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -1.2567 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 0.4545 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8952 -1.1229 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -3.4104 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -3.6368 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3396 1.5433 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -2.0050 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 0.3818 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -0.2209 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 1.4210 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7571 1.0897 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 2.1471 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 2.3271 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3305 1.4180 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 4.3819 0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 3.2804 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 3.4168 -0.5276 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 $$$$ XEO01376 Methyl salicylate -OEChem-04222009363D 19 19 0 0 0 0 0 0 0999 V2000 2.1225 0.8667 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -2.2538 -0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -1.2425 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 0.0737 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -0.9641 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 1.3872 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -0.6885 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 1.6627 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 0.6249 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -0.1918 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 0.7256 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 2.2165 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0385 -1.4870 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 2.6849 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 0.8395 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -2.8311 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -0.1135 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 0.5832 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 1.6444 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01377 Methylparaben -OEChem-04222009423D 19 19 0 0 0 0 0 0 0999 V2000 -2.4002 -0.8394 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.3105 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 1.4612 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.1886 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 1.3039 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -1.0946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 1.1361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -1.2625 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -0.1470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.3633 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.7992 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 2.3123 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.9917 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.0131 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -2.2643 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -1.8280 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -0.2939 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.2941 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.5652 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01378 Metribolone -OEChem-04222009563D 45 48 0 1 0 0 0 0 0999 V2000 4.8981 -0.8764 -0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -0.2550 0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -0.3825 -0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6301 0.6978 0.2801 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7372 -0.3734 0.5448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3200 0.9313 -0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6025 1.8452 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 1.1393 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -0.3872 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 -1.6365 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 2.1025 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.0246 -1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 -1.1878 1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -1.6113 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -0.3897 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 2.1518 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 0.8675 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 -1.6309 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 0.9160 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 -1.5849 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 -0.3111 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 0.3510 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 1.1895 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 2.5035 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 2.4620 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 1.5729 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 1.2993 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -2.5873 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 3.0463 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 2.0006 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 -0.8134 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 0.0802 -2.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 0.9077 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -1.1179 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -0.8535 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -2.2530 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -2.5666 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 2.2965 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 3.0192 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -1.8057 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1477 -1.7127 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -2.5531 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 1.8530 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -1.6407 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 -2.4349 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 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 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 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 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 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 $$$$ XEO01379 Mevalonic acid -OEChem-04222009563D 22 21 0 1 0 0 0 0 0999 V2000 0.4714 1.7900 0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 -1.6147 0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 -1.9106 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -0.3943 0.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 1.0427 -0.0453 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1477 0.0523 0.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 0.3680 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 2.0581 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -0.7332 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -0.6582 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -0.6430 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 0.6037 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 1.1075 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -0.1131 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 1.5916 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 2.8445 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 2.5640 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -1.3399 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -0.0829 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 2.4217 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 -1.0699 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -2.5662 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01380 Mono-(2-ethylhexyl)phthalate -OEChem-04222009463D 42 42 0 1 0 0 0 0 0999 V2000 -0.0060 -0.5112 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -0.5333 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 2.5795 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 2.0759 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 -0.2804 -0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7573 -0.3332 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 0.9190 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9441 -0.4173 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -0.3520 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2989 -0.4520 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 2.2900 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4825 -0.5094 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.5885 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -0.7517 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 0.3564 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 -2.0381 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 0.1716 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -2.2227 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -1.1179 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 1.7156 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -1.1806 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -1.2133 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 0.5391 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 0.8602 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.8420 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 -1.3108 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 0.4478 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 0.5457 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -1.2195 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3993 0.4372 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 -1.3227 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.4489 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 3.0710 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 2.4309 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4220 -0.5344 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4992 0.3675 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 -1.4055 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -2.9030 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 1.0111 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -3.2267 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -1.2622 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 3.4919 0.4460 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-04222010033D 32 34 0 0 0 0 0 0 0999 V2000 -0.2143 -0.8878 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 2.6285 0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2697 1.7647 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 2.8299 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 -0.0752 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -2.9790 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0814 -0.8578 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 0.4943 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 0.2560 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -0.7474 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 -0.0360 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 1.5115 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3843 1.7121 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 0.5766 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -1.9170 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7384 -0.1900 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 -1.8392 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -0.5947 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -0.1591 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -0.4660 -0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 -0.4354 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -0.5889 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -2.8876 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 -0.5323 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 -0.0429 2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -0.5858 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5202 -0.5298 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 2.3613 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 2.5055 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -0.2128 -2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 -2.7401 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4213 -0.9321 -0.6193 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-04222009313D 38 41 0 0 0 0 0 0 0999 V2000 -4.7238 -2.8244 -1.7742 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 0.9766 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -1.1245 0.5981 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -0.6983 0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 1.0747 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 1.5144 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -0.2549 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 0.5859 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 -0.8506 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 1.9734 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 2.8489 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1638 3.2969 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 3.7337 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 0.2743 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -0.8285 1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5087 -1.4471 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4342 -0.8021 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 0.6478 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 -1.4027 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7786 -2.0215 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -1.9993 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 -1.4996 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 -0.0496 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7573 -1.1234 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 1.6728 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 3.2305 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2634 1.8692 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 3.9873 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 4.7638 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5551 -0.3676 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 -1.4728 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -1.0956 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 1.4819 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 -1.3854 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -2.4861 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 -2.4465 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5598 0.2431 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6976 -1.6577 -0.0543 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-04222010033D 33 35 0 0 0 0 0 0 0999 V2000 -0.5112 -0.8516 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5098 2.6902 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 1.7027 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 2.8249 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -3.0446 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -0.4639 -2.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -0.4021 2.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -0.6789 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 0.4822 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.3107 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -0.7439 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 0.0535 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 1.5542 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 1.7195 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9354 0.5310 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 -1.9315 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -0.0544 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.0847 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -1.8872 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6654 -0.6583 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -0.3303 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -0.2997 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -0.4378 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -2.8901 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 0.0512 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.0031 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7523 -0.6219 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 2.4455 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 2.4583 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6693 -2.8284 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 -0.6299 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3658 -0.2143 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 -1.0814 0.8419 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-04222010003D 32 34 0 0 0 0 0 0 0999 V2000 -4.1125 -2.2159 -0.5544 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 2.2119 0.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9479 0.7434 -1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 1.0322 0.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 -0.7667 -1.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 -1.3129 0.4997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -1.2726 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -2.1022 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 0.0870 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 -0.6704 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 0.2520 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 -1.1041 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -0.3317 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 1.3405 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -0.7135 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 0.0745 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -0.5477 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5243 1.4114 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 0.1922 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 2.1511 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 1.5415 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -2.6074 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -2.8881 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -0.7916 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -1.5731 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 -0.1990 2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 -1.1957 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 2.4287 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 0.9819 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 -0.2674 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 3.2037 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7857 2.1176 0.8046 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-04222010073D 31 32 0 0 0 0 0 0 0999 V2000 -0.9207 -2.5784 -0.5039 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 0.4133 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 0.2815 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 0.1404 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 0.1557 -0.4383 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.0395 0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -0.0375 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 0.9412 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 -0.4932 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 0.4350 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 0.1201 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -1.0697 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 1.3208 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -1.0579 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 1.3325 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 0.1431 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 -0.0076 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.9203 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -0.7766 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 0.8849 -1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 1.9898 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -1.5030 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 -0.5155 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0707 1.1000 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -0.5693 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 2.2600 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -1.9820 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 2.2733 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -0.1551 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8592 -0.0959 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9398 -0.3162 -0.1236 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-04222009563D 36 38 0 0 0 0 0 0 0999 V2000 2.2478 4.3779 -0.1976 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -2.9898 -0.2773 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 1.1154 0.3412 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -3.8941 -1.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -3.5191 1.0389 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 0.7897 -0.6409 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 1.2060 1.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9528 -1.9754 -0.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 0.8973 -1.7607 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 2.5679 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 0.4787 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -0.8140 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 1.6252 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 -1.8327 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -0.9365 1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 2.7447 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 1.4768 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 -0.0253 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -1.1947 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -1.5908 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 2.2650 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1315 0.1900 1.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 -0.2831 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -0.6792 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -1.8593 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 0.2832 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 -1.9180 1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 -1.3815 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -2.0816 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.3435 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 2.7714 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 0.0695 2.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 0.2194 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 -0.4872 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 2.9796 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 3.2617 0.6064 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-04222010113D 40 42 0 1 0 0 0 0 0999 V2000 0.2998 -0.4549 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -2.2464 -1.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 -1.4929 -1.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -1.4028 0.2801 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 -0.9538 0.1542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5341 -2.0034 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -0.8895 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2075 0.4277 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 -1.7726 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 -1.5224 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 -2.2532 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 0.9364 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8156 1.1850 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -0.3160 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 2.2025 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 2.4511 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 2.9596 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 0.7617 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 -0.2729 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 1.8828 0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 0.8481 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 1.9260 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.7134 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -2.9562 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -1.6597 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0639 -1.6662 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -2.4206 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -2.6294 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -3.0148 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3808 -1.3601 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 0.3822 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 0.8337 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 2.6007 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 3.0429 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7284 3.9461 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 0.7412 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -1.1060 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 2.7220 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9201 0.8815 -2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 2.7987 -0.4787 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 0 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-04222009563D 42 44 0 1 0 0 0 0 0999 V2000 -0.3185 1.1185 2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 1.0359 -0.9515 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 2.2910 -2.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 1.5618 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 1.5482 -1.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 0.2786 0.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8535 0.2389 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 1.0369 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4718 -1.1819 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 0.9930 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 2.0126 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 1.6337 2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 1.8136 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 -1.8414 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -1.8173 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.9126 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -3.1590 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -3.1349 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 -3.8057 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 0.0947 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 0.7224 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -0.9275 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -0.3000 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 -1.1248 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.2855 2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -0.3185 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 2.4005 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 2.8605 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 2.2464 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 2.1917 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 1.5724 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 1.8799 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 -1.3846 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -1.3392 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -3.6836 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -3.6406 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -4.8324 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 0.2393 2.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 1.3595 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -1.5695 2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.4533 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 -1.9207 -0.0382 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-04222009393D 71 75 0 1 0 0 0 0 0999 V2000 4.1022 1.3461 -1.6570 P 0 0 1 0 0 0 0 0 0 0 0 0 4.3117 -1.6039 -1.5256 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.7288 2.7430 -1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -3.1742 0.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 4.3536 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3658 2.2485 1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -4.4845 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -2.3331 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 2.2929 -1.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 -2.5711 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -0.1496 -1.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 1.3345 -3.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 1.7469 -1.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 -1.6726 -0.6758 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3758 -1.8745 -3.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 2.1281 3.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 1.2675 -1.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 -1.6198 2.4410 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0956 -0.6018 -2.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 1.7678 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 0.0961 -0.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -1.7703 -1.8421 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 1.0049 1.9425 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 3.0553 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6997 2.0680 0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5768 3.0576 -1.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6026 2.3802 -0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5469 -3.2240 -0.8013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9964 -2.2598 0.2782 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9401 -3.3797 -0.4993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1662 -2.7226 1.4619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5664 2.0156 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -2.3584 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 1.0331 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 0.2593 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.7693 2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -1.5106 3.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1194 -0.1304 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.2711 3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -0.4895 4.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.5967 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 0.4086 4.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7089 1.2187 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 1.1989 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 2.8053 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3132 1.0453 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8652 4.0487 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 3.2334 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -2.8809 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -1.2332 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -4.3914 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -3.5667 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 2.0498 -2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 1.0050 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -2.4617 -2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 -1.3442 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 4.9675 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 1.6050 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 -5.0907 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 -2.2707 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 0.1943 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.9475 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -2.2376 3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -0.3923 5.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 1.2089 4.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 1.7476 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.9204 -3.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8134 -2.0893 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 -2.2899 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 1.6359 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 0.2764 1.2448 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 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 25 1 0 0 0 0 6 58 1 0 0 0 0 7 28 1 0 0 0 0 7 59 1 0 0 0 0 8 29 1 0 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 17 27 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 31 1 0 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 41 1 0 0 0 0 21 43 2 0 0 0 0 22 41 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 0 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 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 38 1 0 0 0 0 35 61 1 0 0 0 0 36 39 2 0 0 0 0 36 62 1 0 0 0 0 37 40 1 0 0 0 0 37 63 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 40 42 2 0 0 0 0 40 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 M CHG 2 14 -1 18 1 M END $$$$ XEO01391 Naringin -OEChem-04222009573D 73 77 0 1 0 0 0 0 0999 V2000 3.4624 -0.2826 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 2.6065 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -1.0040 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.5491 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 1.9975 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 4.0186 2.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -1.8849 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -4.1258 1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -4.5264 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 4.6698 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -0.4935 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9091 1.6892 -4.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 1.0009 -3.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9688 -2.5757 3.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1742 1.0941 0.4958 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6192 1.9255 1.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0752 3.3519 1.6177 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7692 -0.6277 0.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6720 1.2326 0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3339 -1.7469 1.1651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5721 3.3444 1.3292 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6060 -3.0660 0.9006 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5866 -3.3904 -0.5936 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0507 -2.1905 -1.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0287 4.7554 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -2.4113 -2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.5673 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 0.0247 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 1.1294 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 0.0536 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 0.5978 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 0.0308 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6267 1.1430 -2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -0.1567 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0193 0.5472 -2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4299 -0.6659 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0712 0.0674 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6404 -2.0407 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 -0.5750 2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 -2.6829 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1355 -1.9500 2.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7023 1.4302 -0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 1.4379 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 3.9036 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 0.2170 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 0.7670 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -1.4950 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 2.8811 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -3.0085 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -3.6664 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 -2.0210 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5061 5.2507 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 5.3743 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 -2.5890 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 -3.2557 -3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -1.5164 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 2.5381 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 3.5395 3.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -1.9567 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7748 -4.9471 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 -4.8273 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 4.1112 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 -0.4297 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 1.5490 -3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 1.1035 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 0.2704 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 -1.2088 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9169 1.1392 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -2.6313 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0873 2.0068 -4.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4218 0.0012 3.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 -3.7551 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9979 -3.5237 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 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 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 16 1 0 0 0 0 5 57 1 0 0 0 0 6 17 1 0 0 0 0 6 58 1 0 0 0 0 7 20 1 0 0 0 0 7 59 1 0 0 0 0 8 22 1 0 0 0 0 8 60 1 0 0 0 0 9 23 1 0 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 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 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 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 0 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-04222009583D 36 36 0 1 0 0 0 0 0999 V2000 -2.2868 -1.1682 -0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 2.1305 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 2.4088 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -2.6129 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 -1.1135 0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 0.5763 -1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -0.4608 0.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -0.2605 -0.1802 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5994 1.0900 0.2675 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0715 1.2386 -0.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8713 0.0059 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9640 -1.4109 0.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3198 0.0631 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -0.0167 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -0.3516 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 0.1284 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -0.2466 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -0.2560 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 1.2256 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.3882 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -0.0962 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 -1.5486 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -0.8897 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3832 0.1052 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8524 0.9214 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 2.0327 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4471 2.6065 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 -3.3509 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 0.1113 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.4390 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -1.8728 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 1.2167 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 -0.3082 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1626 0.2031 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2717 -1.3324 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0966 0.1081 0.1685 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 9 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 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 7 8 1 0 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 0 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-04222010063D 30 31 0 1 0 0 0 0 0999 V2000 0.1719 0.5711 -2.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -0.8068 1.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3979 -0.4068 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 1.9807 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 2.0595 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 1.4363 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 -0.3340 -1.3603 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7508 0.7352 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -0.3757 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -0.0002 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 0.6156 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -1.5741 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 -0.9519 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6492 -0.5799 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 -1.6755 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -0.6935 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 1.3927 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 2.9982 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 2.7770 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 2.4797 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 2.0600 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 1.5874 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 -1.3173 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 1.4600 1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.4447 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 -1.9851 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 -0.6535 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -2.6087 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 0.6454 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 -0.6303 2.3005 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-04222010073D 37 38 0 0 0 0 0 0 0999 V2000 -0.8186 -1.2875 0.4578 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 1.6525 -0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1174 0.5040 -0.4055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 0.4733 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 2.0407 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 0.0135 0.2550 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8950 1.6716 -1.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 0.7626 -0.4684 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2974 -0.7515 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -1.1073 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 -0.6574 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -1.6283 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.0550 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -1.8086 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -0.2352 1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7762 -0.5598 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 0.3800 -0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -0.4097 -0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -1.9530 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2187 0.1217 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -2.2114 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6759 -1.1739 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 2.4206 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 3.7981 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 -2.1755 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 0.6328 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -2.4909 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.3070 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 -1.4934 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1058 -0.3342 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7092 -2.7860 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9357 0.9245 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 -3.2207 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 -1.3752 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 4.2909 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 4.3862 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 3.7349 -0.4904 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 $$$$ XEO01395 N-formylmethionine leucyl-phenylalanine M END $$$$ XEO01396 HET-0016 -OEChem-04222010003D 33 33 0 0 0 0 0 0 0999 V2000 -5.4829 -0.3519 -0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 -0.1338 0.3712 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5114 -0.8271 -1.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 0.2620 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5903 -0.2277 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 0.1622 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1094 -0.1558 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 1.2358 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 1.1427 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.0024 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -0.6792 -1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.0229 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -1.0953 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4786 2.3043 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -0.6109 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 1.3008 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -0.3206 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2785 0.3759 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -1.2621 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4163 0.8808 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -0.7449 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 2.1400 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 -1.8438 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -0.0930 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -1.7258 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9052 -0.6169 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -2.0080 1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 2.5876 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 3.1875 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 2.0574 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -0.9146 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -1.1334 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1691 -1.0360 -0.3523 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 $$$$ XEO01397 Nickel chloride M END $$$$ XEO01400 NSC-674495 -OEChem-04222009563D 29 31 0 0 0 0 0 0 0999 V2000 0.9900 -1.4644 0.3107 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 1.0642 -0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 0.5727 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 0.1963 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.0739 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3274 -0.8143 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 -0.9330 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -0.7752 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 0.5928 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 0.4335 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 1.4440 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 1.5626 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 -2.0399 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -1.4002 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 1.3603 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9603 -0.6180 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 0.7445 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 -1.9198 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 2.3379 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 2.5409 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -2.9357 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -2.2170 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -1.9388 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -2.4635 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5426 2.4254 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9407 -1.0822 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 1.3371 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 1.4860 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 -0.2265 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01401 NSC-689534 -OEChem-04222010053D 44 46 0 0 0 0 0 0 0999 V2000 0.6622 -3.5379 -0.4293 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -1.2153 1.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 -0.9983 -0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 0.9534 -0.6792 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 -1.6727 -0.1505 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 -2.4341 -0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 -0.7516 0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 -1.4771 1.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 0.0274 1.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -0.8470 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 1.1840 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -2.0961 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -0.1643 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7761 2.3903 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 0.4076 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 3.4414 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.4290 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.9984 -1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 0.2774 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 3.2500 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -1.9366 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6812 -0.6540 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 0.5149 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 1.6965 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4348 1.6554 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 0.4174 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -1.1190 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -2.5516 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 0.2304 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -0.0797 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2628 -0.0680 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 2.5311 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -0.7627 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 0.9540 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 4.4078 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6609 -0.5584 -2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 1.7969 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 0.7154 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 4.0548 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0415 -2.4688 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 0.5305 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 2.6476 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7444 2.5640 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 0.3312 2.3293 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-04222009563D 36 38 0 0 0 0 0 0 0999 V2000 6.0488 -0.0203 -2.8737 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 -0.9472 2.7935 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 2.4025 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -2.8947 -0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0257 -0.9658 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 1.0269 0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 1.3235 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 1.3924 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 0.3859 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 0.7622 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 0.3529 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 1.1857 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.5098 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 -0.8629 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -0.9737 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 0.2835 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 0.6733 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.6793 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 0.0909 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -0.2989 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -1.4439 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 -0.3952 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7136 -0.6356 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 0.7282 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 2.1878 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 1.9049 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -0.0853 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -0.4041 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 2.0351 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -1.6158 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 0.3608 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 1.0529 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -2.5156 -0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7098 -1.0608 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3743 1.3992 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3278 -0.9457 -1.0176 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-04222009363D 35 37 0 0 0 0 0 0 0999 V2000 0.3560 0.2626 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -1.4301 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 2.1290 -0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -0.9751 0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 1.3802 0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 -3.1538 0.3633 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -0.1254 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 0.8845 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -1.2017 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 1.4964 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -0.5864 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 0.4234 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 -0.7625 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -0.1192 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 0.7740 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.3320 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -1.7727 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4437 2.4447 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7106 0.4265 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2481 1.6931 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 0.3923 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 -1.8190 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 -1.8726 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 2.1631 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 2.1126 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -0.0912 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9496 -1.3783 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4410 0.8933 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5132 -0.0987 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 -1.3024 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -1.4702 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 2.7816 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 3.4642 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -3.4746 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 -3.8029 0.3658 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 $$$$ XEO01405 O(6)-benzylguanine -OEChem-04222009363D 29 31 0 0 0 0 0 0 0999 V2000 0.4145 -0.1609 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 -2.1704 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 1.4495 0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -1.5342 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 0.8607 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 3.0933 -0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -0.8048 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 0.1491 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 0.9320 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -0.4336 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 0.4011 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 -2.5609 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 0.1388 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 0.1758 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 1.7213 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -0.3551 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 -0.3181 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3281 -0.5836 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 1.5456 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 1.5730 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -2.7832 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5376 -3.6033 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 0.3108 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.3768 -2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2024 -0.5625 2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -0.4967 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -0.9685 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 3.3628 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 3.7875 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 8 2 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 2 0 0 0 0 14 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO01406 Obidoxime chloride M END $$$$ XEO01407 Ochratoxin A -OEChem-04222009573D 46 48 0 1 0 0 0 0 0999 V2000 -2.5720 2.8755 -2.0995 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9526 -1.1855 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -1.2923 1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -2.4093 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 0.1861 2.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 3.5849 0.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 2.9502 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 1.1577 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 0.6596 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 0.1211 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1008 0.6727 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -0.3244 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -0.3441 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 0.6333 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 1.6390 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -1.3916 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 1.2124 0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8426 -0.0274 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 1.6214 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 0.4329 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.6414 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.0182 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7596 2.6510 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3197 -1.9551 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7498 -1.3865 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -3.2958 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -2.7273 -1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -3.6818 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 1.6560 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 0.0141 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 0.7744 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.7839 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8999 -0.7283 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4761 -0.4376 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2572 0.9348 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.4082 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 0.9038 -1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 0.4956 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 1.4937 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -1.8036 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -1.6634 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -0.6527 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -4.0389 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6222 -3.0278 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -4.7254 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 4.4951 0.2324 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 8 17 1 0 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 18 1 0 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 20 1 0 0 0 0 17 23 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 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-04222009493D 42 42 0 0 0 0 0 0 0999 V2000 -0.3068 -0.5308 0.1473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3826 -2.5117 0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 2.8574 0.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0681 -1.0954 -0.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1290 1.6086 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5387 0.2958 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -0.2754 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.7543 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 0.7588 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 -0.1357 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4383 0.1194 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -1.1634 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5269 1.1336 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.3231 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -0.5467 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7754 -1.1949 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 0.7990 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 1.5284 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -0.4655 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 0.8961 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 1.0927 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 0.7620 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 -0.7037 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -1.1014 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -1.2092 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -1.5556 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 1.2125 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 1.5641 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 0.3060 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.6912 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6218 -0.3142 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4920 -0.6987 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0438 -1.5724 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0421 -1.9812 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 1.9515 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3904 1.5605 -1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5111 0.6558 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -2.2549 -0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.2991 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9586 3.1219 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 -2.0335 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9588 2.5313 -0.0954 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 $$$$ XEO01409 Okadaic acid M END $$$$ XEO01410 Oleacein -OEChem-04222010103D 43 43 0 1 0 0 0 0 0999 V2000 -0.3431 1.8386 -0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 2.4171 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 0.5632 -0.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 -0.4315 2.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 -1.6833 -1.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5288 -2.0522 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -0.4988 -0.0443 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3485 0.6592 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -1.2704 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -1.4154 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 1.7350 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 2.8509 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 2.8490 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -2.5444 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 1.5422 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 -0.5470 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 -1.0362 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4803 0.5183 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.3570 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -3.4321 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1391 -0.6909 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 0.1478 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -0.8761 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 -0.0682 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 1.1476 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 0.2915 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1293 -2.2280 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 -1.4819 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 3.0444 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 3.6717 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 2.6533 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 3.8272 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 -2.8593 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1652 -1.0990 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -1.3365 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 0.6627 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 2.1468 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 -3.1223 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -4.4584 -0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -3.4716 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 0.0167 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -1.3798 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 -1.9989 1.2972 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-04222009443D 81 85 0 1 0 0 0 0 0999 V2000 7.1335 -1.3511 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 3.0780 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 1.7484 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 0.7948 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -0.4779 0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0086 -0.3454 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7571 0.3277 -0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6788 0.2478 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5632 1.4469 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -0.4300 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 1.6076 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 0.2067 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.4738 0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6300 -1.1327 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 1.5576 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -1.7754 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 0.8514 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5304 1.8720 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 1.3379 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -1.2518 -0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8580 -1.0741 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 0.4892 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.8470 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -0.6635 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -1.7094 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 0.7234 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -1.8216 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 0.5534 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 1.2261 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -0.5070 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 1.9126 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4901 -2.9720 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -2.1489 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -1.2095 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -0.4324 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 2.4295 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 0.8522 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 2.0276 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 2.3520 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -0.6302 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -0.6738 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -2.1884 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.8680 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 2.4261 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -2.4534 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -2.1787 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 1.5525 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 2.1447 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 2.8158 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 2.2814 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 0.6236 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -1.8976 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.6010 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 0.1682 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 1.5526 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 0.4027 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 -1.3647 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -2.8969 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -0.8618 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.2746 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 -1.6377 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.6927 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -2.6211 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 1.6096 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 0.7037 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 0.4322 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 -0.0887 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 1.5939 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 0.9619 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 1.2890 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 2.2333 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7886 -0.5480 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4063 -0.3862 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -3.0802 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -3.9269 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 -2.7967 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -1.3789 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 -3.0946 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7789 -2.2503 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 -1.2934 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 3.7784 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 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 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 10 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 12 1 0 0 0 0 8 35 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 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 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 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 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 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-04222009583D 54 53 0 0 0 0 0 0 0999 V2000 7.2438 0.3284 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.1564 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -1.5706 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 -1.3743 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -2.3907 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.9226 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.3600 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5251 -0.6197 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 1.9525 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 1.3590 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 -2.6942 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 0.7880 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 2.4841 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 0.8265 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -3.5599 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8401 1.7249 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 2.4473 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 0.7868 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -3.8707 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 0.2564 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.6036 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 -2.0763 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 -2.3555 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -0.8479 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -1.8633 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -3.3435 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 2.9375 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 1.3077 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 1.9612 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 0.3378 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4239 -0.5581 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -1.2134 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 2.5759 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.9403 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 2.3772 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 0.7391 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -3.1921 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -1.7440 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9916 1.2045 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 0.7258 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 1.9282 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 3.5260 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.1828 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 1.4521 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.0521 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -4.5038 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 1.8410 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 3.0866 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.1451 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 1.8000 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -2.9499 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -4.4899 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -4.4129 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0434 0.0024 -0.1931 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 $$$$ XEO01413 Oleoyl-coenzyme A M END $$$$ XEO01414 Oleuropein -OEChem-04222010033D 70 72 0 1 0 0 0 0 0999 V2000 4.2526 -0.0598 0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 1.0618 -0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3110 -1.2645 -1.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9070 -2.5820 1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -0.4143 -2.6782 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 0.2730 -1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -0.9661 3.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 0.8425 1.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 2.3726 -1.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 3.1268 1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 0.1183 -1.3873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -3.7390 -0.2546 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -3.6878 -2.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0397 -1.3789 -0.8943 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2696 -1.3679 0.6171 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1454 -0.2167 -1.3264 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9427 -1.2305 1.3674 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8950 -0.1224 -0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1559 -1.0996 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 0.9111 -0.6233 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4180 2.0913 -0.1188 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0915 2.2131 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.1479 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 1.6261 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 0.3596 -1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 3.3916 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 1.9920 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 1.1233 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 4.6549 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 1.0166 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9281 -0.3416 2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 2.5118 -2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 -1.2349 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -2.0860 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -1.2093 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 -2.9119 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9337 -2.0349 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -2.8863 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 -2.3382 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -0.5449 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7029 0.7271 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -2.1023 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -1.0047 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -1.9785 3.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -0.2033 3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 0.2367 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 3.0656 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7029 -0.4120 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -3.3179 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 -1.2481 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 2.1024 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 0.5447 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -0.2835 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7857 3.4647 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -0.8800 4.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 4.5094 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 5.3224 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 5.1694 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 1.6309 3.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 1.5301 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.2054 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 -0.8461 3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3431 3.5570 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 2.2504 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.8835 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -2.1053 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8074 -0.5484 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7644 -2.0039 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 -3.6195 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 -3.5348 -2.5768 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 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 16 1 0 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 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 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 0 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-04222009533D 33 36 0 0 0 0 0 0 0999 V2000 1.6260 -1.7056 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 0.9075 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.3953 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.0781 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7426 0.6751 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -0.8230 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -1.6652 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 0.6106 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 1.2235 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.6890 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 1.4683 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -1.3322 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 -3.1693 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 1.7358 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 -0.4431 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -0.8801 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 2.9761 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 1.5441 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8129 0.2491 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 2.2936 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 -2.3897 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -3.6107 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 -3.5515 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 -3.5473 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 2.7352 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 1.5231 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3859 -0.7311 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 -1.8760 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 3.3798 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 3.3533 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 3.3882 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 2.4055 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 0.1264 -0.0007 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-04222009473D 40 41 0 0 0 0 0 0 0999 V2000 0.8380 -2.9407 -0.6434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -2.3564 0.2212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 1.5137 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 0.5245 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 2.2280 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 0.0388 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.6075 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 0.1634 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0346 0.3054 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -1.2751 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 1.1483 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.4669 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -0.5391 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 1.3531 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 0.2626 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 -0.2890 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 1.6200 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.9050 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -1.6486 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -2.4566 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 1.4703 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 2.9229 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -2.0000 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 -1.4314 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.5203 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 0.9831 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 2.1874 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 1.0427 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 1.4986 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -0.1904 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2819 0.3270 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.3089 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 1.6350 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -3.5171 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 2.3002 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 0.5337 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 1.4272 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 3.7880 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 3.0213 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 2.9543 1.4424 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 $$$$ XEO01417 Oxalic acid -OEChem-04222009303D 8 7 0 0 0 0 0 0 0999 V2000 1.2736 -1.1946 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 1.1946 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 1.0924 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -1.0924 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 0.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -0.0421 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2545 -1.1852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 1.1852 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 M END $$$$ XEO01418 Oxidopamine -OEChem-04222009363D 23 23 0 0 0 0 0 0 0999 V2000 -0.9424 -2.3133 0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.0646 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.4871 -0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 0.7187 -0.3584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 0.2636 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 0.0550 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 0.4909 -0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -1.2255 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 1.1576 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 0.9797 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -1.4033 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -0.3007 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -0.5897 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 1.1254 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -0.3752 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 1.3551 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 2.1563 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 -2.3982 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 1.5216 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 -0.0773 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -3.1122 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 2.8652 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 0.3810 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01419 Oxyquinoline -OEChem-04222009313D 18 19 0 0 0 0 0 0 0999 V2000 -1.6200 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 1.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -0.9085 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 0.4730 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 -1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -0.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -2.9147 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -2.3595 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3733 0.2553 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 -2.1556 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -0.6422 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 1.7637 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 2.2878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01420 Palmitic acid -OEChem-04222009303D 50 49 0 0 0 0 0 0 0999 V2000 -9.5605 0.6695 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5332 -1.3534 0.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.4356 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 0.4509 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 0.4092 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 -0.3346 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -0.4722 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 0.5050 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 0.3187 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -0.3321 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -0.5009 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 0.5561 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1645 0.3517 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 -0.2275 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4506 -0.4776 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1730 0.6435 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7192 0.3603 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4681 -0.1310 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.1149 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -1.0564 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 1.0745 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 1.1356 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 1.1058 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 1.0123 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8365 -0.9824 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -1.0030 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2759 -1.1927 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -1.0564 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0493 1.1259 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 1.1921 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 1.0785 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6387 0.8661 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 -0.9849 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 -0.9811 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 -1.2311 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 -1.0741 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5713 1.2318 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5806 1.1888 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1435 1.0427 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 0.9681 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 -0.9033 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -0.8708 -0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4539 -1.0823 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4650 -1.1782 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 1.2837 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 1.2834 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7586 1.0487 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6026 -0.2843 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7686 0.9489 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3937 0.1519 -0.0956 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-04222009583D 48 47 0 0 0 0 0 0 0999 V2000 -7.4634 1.7072 0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 1.8811 -1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -2.0680 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -1.1238 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -2.2868 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2018 -0.8388 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -3.1755 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 0.1552 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.0534 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -0.1901 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 2.2911 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -1.4413 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 -3.4468 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 3.5417 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 0.4540 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -2.6740 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 4.7548 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3316 1.4067 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.6559 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 -3.0348 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -1.5549 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.1753 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -2.7357 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -1.3128 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 -1.7804 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -0.4419 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -4.1457 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 -2.7654 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 1.0942 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -0.2366 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 0.8409 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 1.2735 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 0.0041 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -0.3731 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 2.5284 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 2.0421 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -1.6217 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -1.2245 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -4.3152 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 3.3252 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 3.7879 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9838 -0.4748 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 0.9039 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 -2.9500 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 5.0227 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 5.6155 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 4.5568 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0324 2.3364 0.0635 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 $$$$ XEO01422 Paraquat -OEChem-04222009453D 28 29 0 0 0 0 0 0 0999 V2000 3.4533 0.0007 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4534 0.0008 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7232 -0.0016 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -0.0016 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.1622 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 1.1621 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.1642 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -1.1641 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.1341 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 1.1340 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -1.1337 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -1.1337 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 0.0024 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 0.0024 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 2.0901 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 2.0893 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -2.0920 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -2.0925 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 2.0056 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 2.0027 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -2.0013 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -2.0042 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -0.9926 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 0.7207 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 0.2810 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 0.9968 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 -0.7194 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 -0.2693 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 2 1 1 2 1 M END $$$$ XEO01423 PCI-5002 M END $$$$ XEO01424 Pelargonidin -OEChem-04222009573D 31 33 0 0 0 0 0 0 0999 V2000 0.2336 -0.8394 0.0351 O 0 3 0 0 0 0 0 0 0 0 0 0 -1.0322 2.6365 0.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0706 2.1389 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -2.5760 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1125 -0.7624 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.6976 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -0.6014 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 0.1870 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -0.0638 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 1.8207 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 1.6135 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 0.8902 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -1.7005 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -1.5046 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -0.2109 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 -0.1769 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7161 -0.1831 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -0.4126 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -0.4190 1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -0.5337 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 2.8393 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 -2.7028 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 -0.0608 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -0.0843 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -0.0953 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 -0.4997 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -0.5121 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 2.2747 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4517 2.7720 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1698 -3.3914 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4174 -0.8132 -0.9502 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-04222010103D 65 67 0 1 0 0 0 0 0999 V2000 -1.5201 3.4756 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -3.0847 -0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 1.2774 -0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 2.8929 0.3495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 0.3053 -0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 1.5429 -0.4332 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7583 2.6052 -1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 2.0817 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6534 3.6198 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.1035 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 2.3135 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.9702 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 2.0117 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -2.3826 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 2.1305 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 1.6153 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 1.4461 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -3.3643 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 1.1410 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 -2.6716 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 1.8459 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 1.3308 1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -0.9604 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 0.0974 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 -4.6648 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -3.9722 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -4.9687 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 -1.8448 -1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 1.4182 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -4.1633 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9867 0.6195 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 3.0816 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 2.1394 -2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 2.6912 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 1.2665 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 4.4779 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 3.9894 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 3.5382 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -0.5312 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 -0.0925 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -0.5263 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.9821 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 2.4438 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 1.5299 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 0.6542 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 2.1200 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.9550 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 1.0221 2.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -1.9026 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -0.8136 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -1.5058 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7873 -0.4691 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 -0.4611 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -5.4897 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -4.2080 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -5.9810 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8168 -1.3000 -2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -2.2900 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 -2.6794 -1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 2.0686 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9942 1.9601 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1862 1.2294 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -3.7617 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 -4.5490 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2906 -4.9502 0.3342 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 3 6 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 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-04222009413D 43 45 0 0 0 0 0 0 0999 V2000 -0.9929 -0.5820 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 0.7265 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 1.4795 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 1.5228 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 1.7878 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.8452 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.3644 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -1.3011 1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 2.5659 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 0.5366 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 -2.7172 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -2.6519 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -3.5028 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.4215 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 0.4812 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 0.2495 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 0.3094 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 0.1935 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 1.0170 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 2.4457 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 2.4865 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 1.0872 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 0.8594 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 2.3772 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 2.4754 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8681 0.9249 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -1.6038 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -0.8924 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 -0.7829 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 -1.5237 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 3.5625 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 2.7151 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -3.3017 -2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -2.5614 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -2.4916 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 -3.1896 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6638 -4.4182 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 -3.8084 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 0.4602 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 0.5511 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 0.1591 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 0.2624 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 0.0588 0.0333 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 $$$$ XEO01427 Phenylmethylsulfonyl fluoride -OEChem-04222009373D 18 18 0 0 0 0 0 0 0999 V2000 2.0678 0.0087 -0.2021 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -0.1731 0.4383 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -1.1896 -0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 1.3257 -0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 0.0197 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 0.0103 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -1.2020 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 1.2137 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3834 -1.2109 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 1.2049 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 -0.0075 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -0.8683 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 0.9072 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 -2.1470 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 2.1650 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -2.1549 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8955 2.1420 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 -0.0144 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01428 Phenylsaligenin cyclic phosphate -OEChem-04222009533D 29 31 0 1 0 0 0 0 0999 V2000 0.0580 -1.6440 -0.4631 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.1534 -2.3610 0.3339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -0.3783 -1.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -0.9832 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -2.5474 -1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -0.2771 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -1.5566 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 0.2521 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 0.4381 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 1.4492 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 1.6387 0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 2.1422 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.1780 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.1004 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 0.3541 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4899 0.9201 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 1.1739 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 1.4570 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3961 -1.3341 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 -2.1541 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 0.0614 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 1.8481 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 2.1807 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5493 3.0754 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -0.2832 -1.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 0.1362 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 1.1420 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 1.5919 2.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 2.0956 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO01429 Phlorhizin -OEChem-04222009403D 55 57 0 1 0 0 0 0 0999 V2000 0.6157 1.2605 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 0.5022 -1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 4.4960 -1.6912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 4.4768 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 3.0690 -2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0366 0.9131 3.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 -4.0149 0.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -2.5071 -2.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 -0.8224 1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5703 -0.9895 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 3.7939 -0.7714 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6244 3.3395 0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8851 2.6009 -1.4779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1450 2.3668 1.3009 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5459 1.6526 -0.4777 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7353 1.8090 2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -0.4727 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.7644 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -0.1526 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -2.0956 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -2.7431 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -1.9362 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -1.1313 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 -1.5744 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -2.4265 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -1.4183 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -2.5211 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -0.1740 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9896 -2.3765 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 -0.0294 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -1.1305 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 4.5074 -0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 2.8726 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 2.0684 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 2.8593 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 2.1527 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.6008 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 1.2520 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 5.2375 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 4.8951 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 3.5466 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 0.2162 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 0.8464 0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 -2.8873 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -1.1718 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 -2.3407 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 -0.6470 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -3.1883 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -3.4958 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 0.6883 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -4.5495 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8675 -1.6167 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 -3.2423 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 0.9437 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0218 -1.8509 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 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 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 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 $$$$ XEO01430 Phthalic acid -OEChem-04222009303D 18 18 0 0 0 0 0 0 0999 V2000 1.7290 1.4489 1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 -2.7686 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 1.6028 -0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -1.3534 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 0.7330 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 -0.6449 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 1.6044 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 -1.1517 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 1.0975 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -0.2805 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 1.2931 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -1.5806 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 2.6802 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -2.2192 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.7758 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6843 -0.6746 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 1.8264 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -3.3924 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO01431 Pifithrin -OEChem-04222009373D 38 40 0 0 0 0 0 0 0999 V2000 3.6404 -1.9127 -0.2778 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -0.3728 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4401 -0.7359 0.4691 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -3.1649 0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 0.2690 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 1.7252 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 2.6303 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5874 2.1077 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 0.6884 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -0.1750 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -0.4851 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 -2.0134 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -0.3097 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2559 -0.0536 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 0.0132 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 0.1049 -1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9471 0.4167 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 0.2516 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 0.3433 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4059 0.6728 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 1.9903 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 1.9276 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 2.6932 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0673 3.6471 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 2.1101 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.7787 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 0.2596 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 0.7356 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 -1.3385 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 0.4094 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -3.8865 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -0.1095 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 0.0511 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 0.3050 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 0.4687 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6023 1.2139 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8006 1.2874 -0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 -0.2746 0.3255 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 $$$$ XEO01432 Piperidine -OEChem-04222009423D 17 17 0 0 0 0 0 0 0999 V2000 1.4148 0.0019 0.2432 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -0.0020 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 1.2528 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -1.2547 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 1.2104 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 -1.2084 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -0.0034 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -0.0023 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.1403 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 1.3435 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -1.3452 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -2.1436 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 1.2682 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 2.0872 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -2.0838 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8036 -1.2657 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 0.0032 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END $$$$ XEO01433 Pirinixic acid -OEChem-04222009383D 35 36 0 0 0 0 0 0 0999 V2000 2.8921 4.5068 0.5275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 -0.5995 -0.5798 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -4.3222 -0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 -3.3618 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 1.5221 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 0.5804 -0.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 1.9746 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 0.2979 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 0.4405 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 -0.7781 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 -0.4929 1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 -1.7116 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 1.2974 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 -1.5689 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 -0.9543 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 1.6634 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 2.9192 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3157 0.8037 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 3.0158 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -1.9694 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 -3.2630 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -0.3988 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 2.3323 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -2.5561 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0633 2.2078 -0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 1.5558 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 0.9381 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -2.2944 2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 -0.0571 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 -1.1880 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 -1.7807 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 3.7755 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -2.0130 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -1.8368 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -5.1615 -0.4282 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 $$$$ XEO01434 Platelet activating factor M END $$$$ XEO01435 Plumbagin -OEChem-04222009443D 22 23 0 0 0 0 0 0 0999 V2000 -2.7140 -1.5937 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 2.0457 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -2.7154 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 0.8806 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.3563 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -0.3151 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.9597 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.6054 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.4166 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 -1.4925 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 2.0601 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 0.7614 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 1.9972 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 -0.2097 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -2.4261 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 3.0362 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 0.7241 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7132 2.9131 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 -1.1936 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 0.3280 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 0.3281 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 -2.3471 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ XEO01436 PP242 -OEChem-04222010133D 39 42 0 0 0 0 0 0 0999 V2000 6.4677 -0.7259 0.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 -1.0504 -0.0649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 -1.4229 -0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 0.4311 -0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 0.9552 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 2.9558 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 2.8790 0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8217 -2.0546 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -0.2644 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 0.8446 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 0.2960 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -0.2308 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -0.5467 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 0.2556 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -0.8457 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -2.8046 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 -3.0307 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 2.2273 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 -0.8825 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 0.7407 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 -0.4047 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 0.3943 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 2.2841 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -1.5356 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -1.4473 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 0.9712 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -2.1062 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6183 -3.5012 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 -2.4940 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 -3.7326 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -3.6149 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 -3.3810 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 -1.5054 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 1.3630 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 0.7581 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 2.8976 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 2.3676 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 3.8856 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -1.2840 1.5765 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 32 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 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-04222009453D 56 59 0 1 0 0 0 0 0999 V2000 5.0114 -1.1880 -1.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 0.2341 0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 2.7303 1.3848 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -0.6827 -0.1535 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1965 0.6779 -0.0232 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2618 0.6461 -0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0484 -0.4221 0.3213 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5530 -0.5206 -0.1552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3181 -0.2759 0.3367 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1753 -1.6762 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -1.7889 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 1.6541 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 1.1161 -0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9170 2.0254 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 0.8775 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 -1.2300 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 -1.2780 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 1.9939 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 -1.2822 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 0.9694 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -1.2612 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 -1.2186 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3668 0.2232 0.6577 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2375 2.0189 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -2.3425 0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 0.9532 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 0.3911 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 -0.0531 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -0.1715 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -1.3603 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 -2.6707 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -2.3129 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -2.4342 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 2.6851 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 1.6331 -1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 1.0612 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 2.6982 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 2.4701 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 -1.3349 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -0.5884 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -2.2249 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -0.8577 1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -2.3324 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 2.9591 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -1.2739 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 -0.8452 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 -2.3366 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 2.0123 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 0.5704 -1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -1.7853 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 -1.7157 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 0.7383 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -1.8990 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -3.0429 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5746 -2.8894 0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9236 -0.2356 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 1 0 0 0 0 2 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 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 21 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 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 24 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 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-04222009373D 57 58 0 0 0 0 0 0 0999 V2000 1.0418 -0.3255 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 -2.1146 0.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -0.8361 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 -0.1504 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -0.5456 -1.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -0.4761 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.3725 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -2.0296 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 -0.9879 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -0.8507 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 2.2038 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 -0.3947 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 1.9066 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -2.2871 -3.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -1.0346 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -0.1603 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -1.1435 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 3.5690 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -0.6875 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 3.2718 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -0.2589 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -0.7600 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 -1.0620 1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 4.1029 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 1.1997 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 -1.5213 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5649 -0.3050 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 0.0400 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.3517 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 -2.6627 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5252 -0.9080 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 1.8561 -2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 -0.0854 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.2867 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -2.0169 -4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 -3.3473 -3.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -1.7075 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -1.9679 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -1.2739 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.0479 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 0.8125 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -1.4305 3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 4.2170 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -0.6187 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 3.6868 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -0.3303 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 -0.8313 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -1.2557 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 0.2613 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7734 -1.2877 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 5.1655 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1273 1.8271 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3825 1.3416 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 1.6093 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -2.5217 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1503 -0.9905 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 -1.6507 2.8626 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-04222009373D 76 80 0 0 0 0 0 0 0999 V2000 7.1385 2.7050 -0.6711 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 -3.2503 -2.9408 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 2.1599 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1372 -3.4886 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 1.9272 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6939 -1.1180 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.5170 0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -1.3404 0.4974 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 2.3377 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -2.6167 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 1.2058 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 3.3517 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -1.2639 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -3.5020 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 2.8720 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -2.6087 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 3.1577 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.6924 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 -2.4592 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 1.7074 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 2.2748 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5095 -2.9072 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -0.1348 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 3.7530 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 -1.9053 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1304 2.8451 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 -2.9601 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 3.6329 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -3.2035 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 0.5263 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 4.7807 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 2.5394 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -2.9257 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -4.9791 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 5.1012 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2814 -1.8735 0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 3.0491 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -4.3097 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3128 2.4348 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -3.2588 -1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 2.1311 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -5.2115 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 1.3129 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 3.0159 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 -3.8863 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1341 -2.2066 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 -0.1671 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 4.7057 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -4.2667 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 1.2921 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -0.5315 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 0.6383 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2897 5.1008 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 4.9486 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6775 5.4274 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 3.5474 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 1.8113 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -3.6772 -2.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 -1.9441 -1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -5.3942 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3499 -5.3061 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -5.4128 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 5.8188 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 5.0997 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 5.4627 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 -1.5506 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6100 -1.1876 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7014 -2.8571 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 4.0826 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4411 -4.5822 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0854 2.4544 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 1.0737 -2.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9394 -6.2155 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5621 -4.9765 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0834 2.6451 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 -3.4560 -3.0389 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-04222010033D 35 36 0 0 0 0 0 0 0999 V2000 -4.3185 -2.2642 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 2.4552 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 -0.4926 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.3174 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 0.9786 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -1.4100 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 -1.2008 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1064 1.1877 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -0.5382 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 0.1459 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 0.0980 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.3699 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 -1.1549 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 1.2323 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 -1.3694 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 1.0178 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 -0.2830 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7143 -1.9780 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 3.5230 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 1.8082 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7064 -2.4262 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -1.5194 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 0.3258 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 1.3491 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -2.0315 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 2.2536 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 -2.3874 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 1.8680 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 -2.9382 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 -1.4410 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -1.4554 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 3.5102 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 4.4578 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1012 3.5355 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8635 -1.4503 -0.0702 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-04222010033D 30 31 0 0 0 0 0 0 0999 V2000 -2.1249 -1.1340 1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 -2.1101 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 2.4115 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0760 -0.1158 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 0.2849 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 -0.1695 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 0.4415 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -0.3402 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -0.4935 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 1.0535 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -1.2347 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 0.9289 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 -1.0726 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7353 1.2156 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 -0.6281 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 0.7942 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 0.0157 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 0.1526 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 1.2585 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.1650 -1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 1.9102 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -2.1912 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 1.5402 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 -1.2363 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 1.2982 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 0.2722 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 -0.9415 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -2.8790 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 2.3451 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 -0.6879 0.2231 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 $$$$ XEO01443 Purpurin -OEChem-04222009413D 27 29 0 0 0 0 0 0 0999 V2000 2.2361 2.5115 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 -2.9889 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 2.6368 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -2.6885 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4527 0.9235 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.5620 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -0.8296 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 0.7733 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8531 -0.6183 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.4144 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -1.4706 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 1.1571 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 -1.6262 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 0.3595 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 1.5699 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 -1.2134 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0964 -1.0292 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 0.9728 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 -0.4159 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 2.6548 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -2.2935 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -1.6387 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 1.5914 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -0.8783 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9678 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -3.3446 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3486 1.8909 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 14 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$ XEO01444 Pyranoprofen -OEChem-04222009373D 32 34 0 1 0 0 0 0 0999 V2000 1.8431 -1.4625 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 0.9453 -0.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 1.2004 -1.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 -0.9462 -0.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 0.1936 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 1.3050 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 -0.5747 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -0.2863 0.4102 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5251 -1.1098 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 0.4545 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5128 0.8403 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -1.8716 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -2.1404 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 -0.4897 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 0.2576 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 1.7408 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 0.6884 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 1.2988 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -0.0432 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 2.0759 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 1.7421 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 -1.2175 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 1.4695 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -2.6852 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 -3.1548 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 -0.3889 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 1.2681 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 0.3045 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 2.7902 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 1.9839 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 -0.4418 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 1.5742 -1.1868 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 $$$$ XEO01445 Pyrazolanthrone -OEChem-04222009433D 25 28 0 0 0 0 0 0 0999 V2000 0.4466 2.8877 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 -2.3043 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 -2.4623 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -0.2852 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.2061 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 -0.7013 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -0.9979 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 1.6743 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.7877 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 -0.3521 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 1.2453 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4908 1.0605 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 -1.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.3858 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 2.8731 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -3.1370 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 -0.8970 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 -2.6289 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 2.3180 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4332 1.6050 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -1.6555 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 0.7980 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END $$$$ XEO01446 Pyrogallol -OEChem-04222009313D 15 15 0 0 0 0 0 0 0999 V2000 0.0003 -2.1481 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 -0.7565 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.7846 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.0874 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0869 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.3075 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.3080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.0051 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 1.8633 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 1.8575 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.0912 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.4551 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -0.1119 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -1.7113 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END $$$$ XEO01447 Pyrrolidine dithiocarbamic acid -OEChem-04222009503D 17 17 0 0 0 0 0 0 0999 V2000 -2.0806 1.5688 0.0812 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -1.4379 -0.0735 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.0285 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 0.7055 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 -0.7246 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 1.1791 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -1.2223 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -0.0401 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 1.3355 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 0.6953 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -1.3415 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.7123 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 1.5815 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 1.9407 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -1.6218 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 -1.9896 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 1.2043 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END $$$$ XEO01448 Pyruvaldehyde -OEChem-04222009303D 9 8 0 0 0 0 0 0 0999 V2000 -0.4619 1.3215 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -0.0412 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -0.7303 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 0.1006 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -0.6506 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -1.3608 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -1.3471 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.0749 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -1.7483 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 M END $$$$ XEO01449 Quercitrin -OEChem-04222010023D 52 55 0 1 0 0 0 0 0999 V2000 -1.2404 -2.2947 1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -0.6603 -0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.6449 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -4.1213 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5978 -0.7901 1.6666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 1.6010 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -2.3907 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 -2.8634 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 0.9149 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 3.9040 1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 5.1288 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 -1.7853 -0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2466 -3.1941 -0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9920 -0.7259 0.3745 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7286 -3.3141 0.1258 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4928 -0.9601 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3348 -4.6557 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -0.2003 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 1.1023 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -1.1929 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9176 -0.6588 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 0.7167 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 2.1566 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -1.5126 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 1.2481 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 2.5404 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 2.7716 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -0.9786 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 0.3989 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 3.5383 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 3.7694 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 4.1528 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -1.6363 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 -3.4242 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 0.2692 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -3.2329 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.3125 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -4.7821 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -5.4924 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -4.7048 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 -1.7254 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -3.9452 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.0624 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 2.3210 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 2.0676 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 2.4836 -2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -1.6345 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 4.2442 -2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 -3.2682 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 0.1875 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 3.3711 2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 5.2658 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 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 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 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 $$$$ XEO01450 Quinone -OEChem-04222009363D 12 12 0 0 0 0 0 0 0999 V2000 2.6606 0.0001 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 0.0001 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 1.2627 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -1.2628 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 1.2628 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.2628 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 2.1921 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -2.1922 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 2.1922 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 -2.1922 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01452 R-116010 -OEChem-04222010083D 50 53 0 1 0 0 0 0 0999 V2000 -4.8626 1.4861 -1.1601 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.7430 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 0.7977 0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 2.2907 1.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 1.2719 -1.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 -0.2476 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 -0.0722 -0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6166 -1.5915 -0.2173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8303 0.2805 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 -2.4856 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 1.3422 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 -0.4521 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 -1.3346 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -3.1242 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 0.8090 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 1.6763 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 1.6715 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -0.1229 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 0.9310 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 1.7542 2.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 0.7700 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 0.3481 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 -0.5018 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1013 0.2167 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 -1.5182 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5560 -0.7974 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6612 -1.6546 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 0.2400 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -1.9430 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 -3.5395 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 -2.4906 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -2.1236 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 1.9244 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -1.2740 0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 -0.3007 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -1.9892 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -1.3857 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 -3.8266 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -3.5008 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -3.1597 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 0.1843 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3201 1.8577 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 2.5001 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 -0.7202 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 2.0744 3.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 2.0651 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8058 0.8824 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5945 -2.1933 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6234 -0.9163 1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 -2.4375 2.1435 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 8 1 0 0 0 0 2 13 1 0 0 0 0 2 14 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 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 $$$$ XEO01453 Resorcinol -OEChem-04222009373D 14 14 0 0 0 0 0 0 0999 V2000 2.3866 1.0334 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 1.0332 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.3531 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.3529 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0504 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.0418 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.0419 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.7392 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.1376 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -1.5907 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.5972 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -2.8254 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 1.9879 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 0.3937 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01454 Retinaldehyde -OEChem-04222009593D 49 49 0 0 0 0 0 0 0999 V2000 8.7049 -1.1237 0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 0.8655 0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 0.1864 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8892 -1.2663 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -0.0455 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 -2.0545 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 -1.3604 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 1.1952 1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 2.1943 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 0.5928 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 -2.3078 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 0.0016 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 0.5792 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 1.9762 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 -0.0553 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 0.4244 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -0.3151 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 0.0840 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6362 1.4589 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.6896 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8287 -0.3403 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 0.2275 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 0.7312 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -1.7028 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 -1.3434 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 -2.2658 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 -3.0224 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.7805 2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 0.2892 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 1.7861 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5615 2.7493 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 2.8608 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7635 2.0145 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 1.5769 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 -2.8893 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 -1.8125 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -3.0176 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -0.9717 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.4097 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 2.6726 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 1.9942 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -1.0622 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.4134 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.3130 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 2.2224 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 1.5465 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 1.7544 -0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 -1.6829 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 0.6427 -0.1022 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 $$$$ XEO01455 Rhein -OEChem-04222009443D 29 31 0 0 0 0 0 0 0999 V2000 1.2271 -3.0172 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -2.4301 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 2.8101 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -2.0120 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 -0.4138 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 1.7947 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 -0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.2450 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 1.1243 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 1.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -1.6677 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 -0.6914 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 0.1478 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 2.0472 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -1.2185 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 0.2317 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 1.5981 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3951 0.6121 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 2.1360 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 3.1177 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -1.9554 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -0.1070 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 2.3147 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -3.4744 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 -2.5712 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 -0.0905 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 21 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$ XEO01456 Ro-21-5104 -OEChem-04222009553D 26 27 0 0 0 0 0 0 0999 V2000 -4.2997 -0.1273 0.0165 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 1.2016 1.0994 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 1.1963 -1.0808 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 2.9531 -0.0131 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 3.4042 -1.0839 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 3.3671 1.0962 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.3337 1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -2.4541 -1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 0.9906 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3169 -1.3431 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -0.3077 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.6611 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -0.9878 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 1.2912 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 -2.6877 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 0.3490 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -1.9978 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -3.0127 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0478 0.3964 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 2.7415 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -1.9780 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -3.5027 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 0.6334 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -2.2696 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 -4.0527 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 -2.9993 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 21 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END $$$$ XEO01457 Ro-41-5253 -OEChem-04222010043D 70 72 0 0 0 0 0 0 0999 V2000 -5.6107 -0.4780 -0.5733 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7712 -1.8247 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 -0.1425 -1.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -1.5577 -1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 3.3221 -0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 1.1372 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5098 2.1145 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9498 2.0009 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 1.1164 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5169 0.5999 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 -0.0343 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 3.5789 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 1.8873 2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 1.3134 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -0.9216 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 0.4334 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -0.6821 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 0.7067 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 -2.9197 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -3.8119 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 0.7659 1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 -3.6117 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 0.9103 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -4.4821 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -4.3378 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 1.1884 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 -2.9288 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9848 2.5052 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 0.1353 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -2.8561 2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3473 2.7689 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 0.3988 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 1.7157 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 1.9898 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 2.6738 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9646 2.3433 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5570 0.5861 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 0.1883 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8285 4.2859 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 3.8396 1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9352 3.7624 -0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2597 2.5313 3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7543 0.8488 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 2.1127 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7832 2.1725 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3533 -1.7714 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 -3.2078 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -3.0744 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -3.5718 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -4.8604 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -0.0327 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 1.7261 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 0.6313 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -3.8560 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -2.5582 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 0.8785 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -5.5347 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7527 -4.2347 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -4.6224 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7114 -5.0517 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -2.2021 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -2.6373 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 3.3360 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.8944 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -1.8418 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 -3.5403 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -3.1171 3.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 3.8085 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -0.4359 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9096 3.4962 -0.1047 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-04222010033D 32 34 0 0 0 0 0 0 0999 V2000 -0.7538 -0.7430 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 2.7525 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 3.0046 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -0.5643 -2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -0.5021 2.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -2.7556 0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 -0.8369 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 0.3863 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 0.6755 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 0.0679 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1147 -0.5776 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 1.6504 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 1.8779 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -0.0687 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -0.0993 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 0.7832 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -1.7331 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 -0.4029 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5367 -0.3720 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2875 -1.6298 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -0.3740 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 -0.5390 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 0.0592 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6372 0.0044 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 1.7518 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 -2.7125 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9792 -0.2835 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 2.4682 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 -0.7699 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 -0.3543 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 -2.4989 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 -1.2500 0.8425 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-04222010073D 58 60 0 1 0 0 0 0 0999 V2000 0.9551 -1.1959 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 0.2066 0.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 2.1858 1.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 -3.2121 0.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -4.4161 -1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -1.6278 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 -4.2567 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 2.9990 -0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 1.9988 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 4.3525 -0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -1.7173 1.0832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8312 -2.6345 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8689 -3.7483 -0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4955 -3.1855 -0.7372 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0105 -2.2154 0.3304 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0817 -0.5312 1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 1.3351 0.4834 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3917 2.1026 -0.8266 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1549 2.8982 -1.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6209 3.7188 -0.0827 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4111 2.8337 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -0.7099 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 -0.1310 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -0.2318 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 0.3337 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5838 0.6560 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5216 0.5334 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 1.1918 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7185 1.0692 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 1.3984 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 -2.2664 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -2.0738 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -4.5032 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -2.6958 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -2.7512 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0286 -0.8726 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 0.0950 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 0.9740 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 1.3989 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 3.5709 -2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 4.5059 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 2.0971 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 3.4443 1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -3.7161 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3022 -4.7497 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 -4.7054 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3196 3.5013 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 1.4967 -2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -1.2203 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.1139 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 4.8609 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 0.4127 -0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -0.7591 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7882 0.4920 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 0.2833 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 1.4436 -2.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5498 1.2302 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7803 1.8145 -0.9684 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 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 45 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 14 1 0 0 0 0 7 46 1 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 9 19 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 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-04222010033D 42 43 0 1 0 0 0 0 0999 V2000 0.9792 -1.1027 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -4.0743 0.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2194 3.6377 -0.7199 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 3.6203 1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -3.6967 -1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 -2.4360 1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9673 0.5661 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 2.0029 -0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -1.2373 -0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 -1.7990 -0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8547 0.0644 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 1.2592 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 0.0397 0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -3.2672 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 2.4616 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 1.2420 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 2.4530 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -1.5323 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -0.1549 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -0.7027 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -0.9087 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7659 -0.1519 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.5652 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 0.5716 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 1.2883 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9882 1.2916 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -1.9585 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 -1.0833 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 -1.6722 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 1.2620 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 -0.8985 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 1.2207 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 0.0724 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 -1.6864 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -0.7086 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 0.5761 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 1.8418 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -5.0234 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 3.4495 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 3.4199 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6766 1.1169 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 2.4366 -1.6463 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 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-04222010003D 52 55 0 1 0 0 0 0 0999 V2000 -0.7314 5.4845 -0.1807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 2.0546 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 3.1055 1.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 2.2899 1.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5882 -1.2894 -1.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2343 -0.8407 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 1.7422 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -1.7191 1.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 0.5583 0.7804 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7704 1.6605 -0.9274 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0419 -0.6144 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -0.7802 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.2848 -1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -2.0435 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3052 0.1751 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 -2.6130 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 2.9595 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 2.0392 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -2.7625 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4521 -3.8706 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 0.2657 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -0.2608 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2883 4.1380 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 -4.0213 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -4.5649 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -0.0842 1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -0.6105 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 -0.5222 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 2.4014 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 -0.8872 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 -1.6746 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 0.8740 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 2.4115 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 0.2324 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 0.1176 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -1.8675 2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -2.3518 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 -4.2946 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8863 0.6043 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -0.3297 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 4.4128 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 3.9317 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 -4.5799 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -5.5442 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 -0.0081 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -0.9445 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 3.4114 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 1.6739 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 2.3791 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2342 -2.5296 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 -1.9667 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6084 -0.8313 -1.5139 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 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 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-04222009503D 35 39 0 0 0 0 0 0 0999 V2000 -2.8618 2.5842 0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 1.2274 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -1.3396 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -1.1494 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 0.8511 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 2.2209 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -0.2068 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 2.3722 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -0.0851 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 0.3506 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -1.0274 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.4769 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1946 0.2728 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 0.9279 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -0.9868 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1969 -1.8557 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5814 0.1108 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 -1.2593 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 0.3960 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -2.1255 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3812 -0.7478 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -2.0073 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 2.9808 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 2.3776 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 2.4438 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 3.3026 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 -2.2688 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 1.9944 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -2.9231 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 0.5516 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3472 -1.8755 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0711 1.3688 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -3.1155 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4631 -0.6572 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -2.8982 -0.2022 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-04222010023D 73 77 0 1 0 0 0 0 0999 V2000 0.9151 -0.1224 1.7544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 2.5595 1.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 3.5102 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 2.1502 3.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 0.1836 2.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 -2.3514 1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -2.4618 2.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 5.4197 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 3.6182 -3.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 1.8138 -2.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 -1.5897 -1.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 -2.2225 2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -1.8590 2.9805 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1692 -0.8904 -0.9552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.3677 -3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9451 -2.0203 -4.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.9028 2.7027 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7199 1.1870 2.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5131 -0.0910 2.9787 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0507 -1.2336 2.0745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5277 4.1316 -0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0765 3.7131 0.6041 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0508 3.1278 -1.8451 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4533 2.8807 -1.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5279 -1.3673 2.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4085 2.1380 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 2.5152 -0.2765 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3207 2.4023 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 -2.0952 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 -1.8822 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 -2.0358 1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -1.7386 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 -1.9149 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.5299 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.6637 1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 -1.2441 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5428 -0.7476 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 -3.1132 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -1.3783 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9767 -1.1688 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 -0.7787 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 -3.1442 -3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -1.9769 -3.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.5830 3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 1.6070 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -0.3805 4.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -1.0834 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 4.2301 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 4.5308 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 2.1876 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0034 3.7701 -2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -1.7127 3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.8703 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 2.9467 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.5428 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 2.1284 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 1.6575 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 3.3663 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 1.7856 4.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 0.9212 3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2966 -2.6111 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 5.3889 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 4.4815 -3.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 1.7715 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -1.0785 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 0.1811 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -4.0311 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8271 -1.3175 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -4.0809 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -1.7621 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8651 -0.8754 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 0.1495 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -1.1327 -4.8413 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 22 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 59 1 0 0 0 0 5 19 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 20 1 0 0 0 0 7 61 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 23 1 0 0 0 0 9 63 1 0 0 0 0 10 24 1 0 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 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 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 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 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-04222009553D 42 41 0 1 0 0 0 0 0999 V2000 -0.4668 -1.2430 -1.2898 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.7377 -0.0907 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7577 -0.4228 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -2.7800 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 0.2134 0.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -0.2601 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 1.9736 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7943 -0.6550 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 0.6309 -0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -0.8272 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 0.6761 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 3.1541 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.2301 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 1.7120 -1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -0.3277 2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -2.3368 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 0.5345 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -1.1055 -1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 1.8759 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 0.1859 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -1.4966 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 -0.2127 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 1.0772 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -1.7416 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -1.0969 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 0.7374 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 0.5078 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 3.2984 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 2.9942 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 4.0804 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 3.1741 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 2.2882 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.4361 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 1.3155 -2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 2.5088 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 2.1744 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -0.2624 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.6489 2.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -1.0292 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -1.5991 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 -2.5525 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -3.2566 -1.6574 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 $$$$ XEO01465 DCVAC -OEChem-04222010063D 23 22 0 1 0 0 0 0 0999 V2000 -2.6748 -2.8449 0.2791 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 1.2904 -0.2624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.2912 0.8655 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 2.2659 1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 2.8773 -0.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -1.3824 -1.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -0.1341 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.6106 -0.4910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3384 -0.1327 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 2.0266 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -1.0707 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -1.6818 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -1.1131 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7443 -0.4199 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 0.7209 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 -1.1370 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 0.4027 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 0.0329 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -2.5348 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -0.9368 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -2.0301 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 3.1864 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -0.8887 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO01466 S-adenosylmethionine -OEChem-04222009483D 49 51 0 1 0 0 0 0 0999 V2000 1.6488 -0.5573 1.8263 S 0 3 2 0 0 0 0 0 0 0 0 0 -1.1285 -1.6747 1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -4.4048 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 -2.9210 -2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 0.2211 -1.9915 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4653 0.1486 -0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -0.5023 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 0.9428 -0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 1.0526 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 2.7828 -0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 3.3669 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 3.9459 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -2.4083 0.5819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4351 -3.1485 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5345 -2.2467 -1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1883 -1.7817 0.0949 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1437 -1.4169 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 -0.1047 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 0.7441 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 -0.3289 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.1900 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 -2.0367 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 1.6247 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 1.5876 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1022 2.9822 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 2.3925 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.5508 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -3.1314 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -3.3429 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.4046 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -2.5047 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -1.9525 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 -0.6487 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7496 -0.9281 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 0.0539 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -4.9456 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -3.6962 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 -1.1628 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 2.0001 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 1.0694 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 -2.7454 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -2.5081 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 -1.7335 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 1.8148 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 2.7361 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 3.0533 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 2.5901 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 4.9262 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0589 3.6613 -0.3591 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 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 27 1 0 0 0 0 6 27 2 0 0 0 0 7 16 1 0 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 10 24 1 0 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 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 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 $$$$ XEO01467 Salinomycin M END $$$$ XEO01468 SC-560 -OEChem-04222010013D 36 38 0 0 0 0 0 0 0999 V2000 3.5370 4.7257 0.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1927 0.5607 0.1408 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 -1.2206 -1.0331 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7081 -1.3102 1.1376 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -3.3195 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -0.4994 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0156 -1.1678 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 0.8576 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -1.2112 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 1.7946 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 1.0902 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -0.1915 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -1.6116 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -1.5080 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 2.1962 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 2.2992 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3576 -0.5274 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -2.3223 0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -2.2189 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -2.6262 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 3.1025 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 3.2054 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 3.6072 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -3.7043 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 2.0494 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -1.3804 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -1.1960 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 1.8118 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 1.9956 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -2.6074 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -2.4522 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 3.4064 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 3.5901 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 -2.8319 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -4.3954 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -4.2457 0.6721 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-04222009513D 58 61 0 1 0 0 0 0 0999 V2000 -0.0910 4.3155 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -0.4920 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 -2.2440 0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -2.2868 1.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -2.2742 -1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 -0.4433 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 -2.4114 -0.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 3.2410 0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8408 3.1896 -0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5278 1.9694 1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 1.9816 -1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 0.7971 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 0.7765 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 3.6284 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 4.4831 -1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.2319 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 -0.2345 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 0.7535 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 -1.2921 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 0.6754 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -1.3001 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -0.3021 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -1.2983 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -0.3876 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -1.3750 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -1.7272 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 -2.0829 2.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -2.0497 -2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 0.1918 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -3.5699 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 3.1615 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 2.2429 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 1.6730 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 2.2448 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1438 1.7034 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 3.6805 0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 4.6286 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 2.9229 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 5.3767 -0.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 4.4725 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 4.5877 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 5.1649 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 1.5368 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 1.4413 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6279 -2.4757 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 -1.5567 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 -1.1617 2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -2.0476 3.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -2.9263 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -2.8639 -3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -1.1042 -2.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -2.0508 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 1.2640 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 0.0573 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3307 -0.2631 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -3.3236 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5832 -4.0030 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 -4.3084 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 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 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 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-04222010033D 31 33 0 0 0 0 0 0 0999 V2000 0.1882 0.7621 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -1.9395 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 0.3400 -0.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 2.8094 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -2.9700 0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 0.6998 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -0.6397 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 0.6067 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 -0.3714 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -1.8450 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -0.7381 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -0.0909 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5062 -1.6245 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 1.7653 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 0.4225 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 1.6714 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -1.0173 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 1.1025 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -0.7520 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 1.3679 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1749 0.4406 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -2.5080 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4688 2.7392 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -1.9474 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 1.8392 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -1.4801 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 2.2980 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -2.6664 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 -0.5983 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 2.5600 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 -0.0477 -0.4620 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-04222010013D 52 55 0 1 0 0 0 0 0999 V2000 0.2281 0.1232 -2.6252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -1.1664 -1.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 -1.4315 0.5338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 1.5292 -0.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.7849 0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2895 -2.8854 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -3.7430 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 1.4217 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 1.0647 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 1.1760 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 0.6631 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9303 -0.6993 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -2.0793 1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3886 -3.7808 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 1.7336 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 0.4739 -1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 0.5800 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 2.0173 1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 1.2965 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 1.5331 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5859 0.2317 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5328 0.8876 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -2.1715 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 -3.8732 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 2.3661 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 3.0274 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 2.1245 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -3.0684 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 2.1822 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 3.2521 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -3.0711 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -1.0041 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -3.5107 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -3.6746 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -4.7806 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.3860 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 -4.4131 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 0.3809 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 2.2472 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 1.2660 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 1.3534 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -0.2293 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 0.0622 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3016 -1.5477 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -4.5715 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 2.8298 3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 3.8676 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 2.3968 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -3.1397 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 2.3572 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 4.2600 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 0.0978 -2.0777 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-04222009573D 70 72 0 1 0 0 0 0 0999 V2000 -1.6122 -0.5516 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6169 -2.5634 -2.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -0.1283 -1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 0.0409 2.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 -1.5221 -0.8150 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5553 -1.5931 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -1.1498 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -0.7829 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 -1.4798 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -1.9585 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 0.0527 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -2.0094 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 -0.2572 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 0.3956 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -1.6664 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -0.4639 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -1.6818 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 1.6873 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8616 -2.5995 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 0.5089 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 -0.4562 1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 -1.1710 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 2.8333 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -2.3276 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.9866 1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 3.9637 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -1.9685 2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 2.7456 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 5.0692 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 4.2083 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 -1.8021 1.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 -1.7124 3.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3172 2.1331 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 4.2203 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -2.4987 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -0.6354 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -2.3552 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 0.7328 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -2.9460 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6543 -2.2208 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 1.6033 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 1.8873 -3.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 -3.6272 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 -2.6270 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 0.3926 3.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 0.0406 2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7722 -1.3307 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 2.7196 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 -2.4471 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 2.4873 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 0.8329 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5655 -0.1949 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.1988 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 6.0121 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 4.8575 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 4.7556 -3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1353 4.8148 -1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 3.2943 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 -1.7711 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 -0.8569 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 -2.6148 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8906 -0.6815 3.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 -2.3918 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 -1.8650 4.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 1.0748 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 2.2519 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 2.6586 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 4.6239 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 4.7626 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 4.4186 0.4388 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 0 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-04222010083D 51 54 0 0 0 0 0 0 0999 V2000 0.8982 -2.9047 1.2314 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -2.2254 -1.6828 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 1.5148 1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 3.0841 0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 1.4061 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 1.3900 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 0.7155 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8223 1.8329 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -1.4502 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 0.8206 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7332 2.6132 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 0.4374 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 2.4559 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -0.6463 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -0.0154 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.1750 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0483 -0.5562 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -0.5801 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -3.8927 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -3.3255 -1.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 -4.4133 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -1.1554 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 0.7748 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -0.3767 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 1.5536 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 0.9778 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 1.7898 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 0.9574 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 2.5348 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 2.3150 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 3.1629 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 3.3115 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 0.1614 -2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -0.4910 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 0.9061 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 3.3459 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 2.7738 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -0.0376 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.9989 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 0.2544 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -3.3238 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5301 -4.7461 1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -3.7971 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -2.7446 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -5.0215 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 -5.0956 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -2.2069 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 1.2775 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -0.8433 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 2.6038 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9413 3.6298 0.2417 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-04222009333D 62 64 0 0 0 0 0 0 0999 V2000 -1.9368 1.6229 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 -1.5532 -0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0767 -2.0581 0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7762 1.8845 1.7029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 2.4434 0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -2.6444 0.8533 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -0.5101 0.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 0.7317 -0.0983 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 -1.6097 -1.1765 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 -0.5200 -0.7401 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2995 0.0947 0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0126 2.4858 0.3438 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 2.8453 -1.4699 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 1.1751 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -1.1162 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.1436 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -1.5160 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 0.3459 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 2.4362 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -0.5493 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.4124 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 0.8072 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 -0.6820 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 -0.5703 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2827 -1.4001 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 3.6189 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -3.8965 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 0.0937 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0742 -0.3844 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 -1.4377 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 -0.3238 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 -2.6190 -2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7272 0.7963 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0432 2.1242 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5575 1.1538 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -0.7149 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 3.3448 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 0.4534 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -3.1825 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -1.1015 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5801 1.4806 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 3.8735 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 4.4492 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 3.4054 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -4.6583 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 -4.2072 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 -3.7492 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 0.9078 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5839 -2.0744 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1727 -0.0898 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6555 -1.2574 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0369 -0.0060 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6868 -3.1051 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -2.1381 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 -3.3583 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7906 0.8929 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6565 0.5690 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1056 -0.3882 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6482 1.2797 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 3.3635 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 1.8879 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9249 3.7067 -1.5193 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 $$$$ XEO01475 Stearic acid M END $$$$ XEO01476 STO-609 -OEChem-04222010013D 34 38 0 0 0 0 0 0 0999 V2000 1.6730 2.6736 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 -1.0462 1.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -1.0483 -1.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 0.4181 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -1.8044 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 0.3695 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.8521 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -0.8012 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 1.6231 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 0.3440 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 0.1626 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 1.6347 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -1.2294 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -2.0720 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 -0.8932 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 2.8208 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 1.5567 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -2.0893 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 2.7818 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 0.9822 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 -1.8451 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4648 0.3525 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -1.0375 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6446 -1.0009 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -3.0159 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6678 3.7822 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 1.5786 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9856 -3.0464 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1462 2.0639 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 3.7082 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -2.9266 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 0.9595 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 -1.5003 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 -1.1182 1.2088 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-04222009373D 33 34 0 0 0 0 0 0 0999 V2000 -0.7013 2.2800 0.1433 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 3.1721 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 2.7341 -1.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6344 1.8057 1.1229 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 0.8939 -0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -1.3613 -0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -2.8207 -0.6076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 0.7822 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 0.6936 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 0.4135 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -0.0458 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -0.4771 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -0.7832 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -1.2425 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 -1.6110 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -1.4841 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -0.1635 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -2.7962 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 0.0104 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 1.8223 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 1.0387 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 0.2202 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -0.6033 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 -1.0603 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 -1.8794 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -3.4901 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -2.6615 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -3.2545 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 0.3883 -2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 0.7248 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 -0.9377 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 -3.0894 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 -3.4221 -1.3909 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 $$$$ XEO01478 Sulforafan -OEChem-04222009373D 21 20 0 1 0 0 0 0 0999 V2000 -3.1196 -0.5263 0.5207 S 0 0 1 0 0 0 0 0 0 0 0 0 4.8934 -0.9856 0.2115 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 -1.7904 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.1561 -0.3776 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 0.4017 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 1.4566 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 0.7198 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 1.1272 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 0.2512 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4141 -0.4981 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 0.3186 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -0.5821 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 2.4367 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 1.5330 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 1.6898 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 0.7643 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 1.9312 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 1.0968 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 1.2382 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -0.3747 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 0.3409 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO01479 Tamarixetin -OEChem-04222010033D 35 37 0 0 0 0 0 0 0999 V2000 -0.6295 -0.8742 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 2.6438 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 1.7558 -0.1444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 2.8317 -0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -0.8131 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 -2.9849 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -0.6641 -2.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 0.4968 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 0.2730 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -0.7406 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 -0.0117 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 1.5246 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 1.7176 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 0.5721 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 -1.9131 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 -0.2063 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 -0.0869 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1406 -1.8423 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 -0.6020 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 -0.4759 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -0.5509 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -0.3565 1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 0.3072 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 -2.8805 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -0.1501 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 0.0616 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -0.5451 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -0.4143 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 3.4199 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 2.4993 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 -2.7508 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 -0.8789 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 0.9369 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 0.8954 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 -0.0659 0.3637 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-04222009463D 36 39 0 1 0 0 0 0 0999 V2000 -3.4073 2.5394 1.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 1.6360 1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -4.1972 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 2.4610 -0.5776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -0.3113 -0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -2.1488 -0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 1.1000 -0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 0.1573 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.2543 -0.6842 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 2.7221 0.7102 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3939 0.3674 0.7059 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3682 -3.0924 0.7206 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6755 2.2736 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 0.3242 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -2.5837 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 3.8866 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 0.5543 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -4.4362 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 1.3263 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 -0.1626 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -1.1614 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 2.5215 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -0.2055 1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 -2.3270 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 2.0522 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 3.0975 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 1.2365 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -0.5148 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 -3.2739 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 -2.5529 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8341 4.4585 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 4.4591 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 0.1557 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 0.5703 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 -4.6135 1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 -5.0060 0.0840 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 $$$$ XEO01481 Tetraethylammonium -OEChem-04222009383D 29 28 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8788 -0.1960 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8785 0.1960 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -1.2272 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 1.2271 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -1.4168 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 1.4170 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -1.0267 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 1.0266 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 -0.4101 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 0.7127 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 0.4100 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 -0.7126 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -1.4488 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 -2.0872 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 1.4484 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 2.0871 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 -1.5289 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -1.3362 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.3571 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 1.5292 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 1.3368 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 2.3573 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 -1.9216 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -0.9532 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -0.1977 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 1.9214 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 0.9533 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 0.1974 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01482 Tetraisopropylpyrophosphamide -OEChem-04222009383D 53 52 0 0 0 0 0 0 0999 V2000 -1.5109 0.1212 0.2793 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.1572 -0.2095 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -0.5282 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 1.0128 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 1.1486 -1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -1.1855 0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 0.8864 -1.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -1.1222 -0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 0.8024 1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4324 -2.0576 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 1.7689 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -1.9007 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 1.6896 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -3.1730 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8085 -2.6284 1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 1.7578 -2.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 3.1789 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -3.3489 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2562 -1.2699 -2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 1.5667 2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 3.1241 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 -1.4794 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 1.4136 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 -1.9055 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 1.4041 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -1.7407 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 1.3116 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 -0.9711 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 1.1750 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 -3.7666 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 -2.7786 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -3.8538 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 -3.2320 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 -1.8267 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -3.2666 2.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 2.1126 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 0.7464 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 2.4042 -2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 3.5821 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 3.2069 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4855 3.8571 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -3.4208 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -3.8034 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -3.9463 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 -1.2460 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -0.2449 -2.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -1.8428 -3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 1.8484 3.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 0.5385 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 2.2170 2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 3.4602 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 3.2339 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 3.8066 1.1769 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 $$$$ XEO01483 Thioctic acid -OEChem-04222009303D 26 26 0 1 0 0 0 0 0999 V2000 2.5870 -1.3583 -0.3603 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 -1.1509 -0.4692 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -0.8719 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.9806 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 0.2515 0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8858 0.7830 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 1.1796 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.1268 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 0.3883 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 0.4924 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -0.5299 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 -0.0374 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 0.1111 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 1.7676 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 0.9477 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 2.1143 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.4622 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -1.1117 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -0.2916 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 1.3858 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 0.5158 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 1.0570 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.3854 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -0.5840 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.5359 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -0.5569 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO01484 Thiorphan -OEChem-04222009333D 32 32 0 1 0 0 0 0 0999 V2000 0.9911 3.2784 0.9883 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -0.1449 1.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 0.5096 0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 -1.5582 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -0.3424 -0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 1.2811 -0.7849 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1396 0.6456 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 2.3855 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 -0.0421 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 0.1965 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 -1.3848 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 0.6811 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -1.3827 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9429 -2.0206 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 0.0455 0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0342 -1.3054 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 -0.8423 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.7579 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 1.4197 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7496 -0.0775 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 1.9700 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 3.1281 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -1.9534 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 1.7326 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 0.0049 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -1.9712 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2368 -2.0137 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -3.0726 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 0.6022 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 3.7560 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 -1.8004 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 0.8360 0.5900 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 $$$$ XEO01485 Thiostrepton M END $$$$ XEO01486 Thioxolone -OEChem-04222009513D 15 16 0 0 0 0 0 0 0999 V2000 1.9265 1.4254 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -1.2008 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -0.9724 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5912 -0.6116 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -0.4843 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 0.9043 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -1.1368 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.6802 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 -0.3637 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 1.0367 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4136 -0.2768 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 -2.2212 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 2.7643 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 1.6312 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 -1.9365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01487 TO-901317 -OEChem-04222009583D 43 44 0 1 0 0 0 0 0999 V2000 3.1168 -0.4506 1.1166 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 -1.5274 1.6392 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -1.7877 -0.5271 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -1.0682 0.4809 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6529 0.5136 -2.0543 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 2.4268 -1.0233 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 1.0117 -0.9050 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 3.2006 -1.6109 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 3.6023 0.0091 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 2.3953 0.3785 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 1.1687 1.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -0.6208 2.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -0.2798 0.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.8358 0.3269 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4497 0.4579 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 0.5565 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 0.7406 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 1.4186 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 1.3146 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -0.1093 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0777 1.4065 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 -0.0173 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -0.9942 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 1.1104 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 -1.8845 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 2.6634 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -2.2660 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -2.5882 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -3.3940 -1.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -3.7161 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -4.1191 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 1.6808 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 0.6923 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 1.8497 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 -0.6966 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 2.0003 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -0.5177 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 1.0725 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -1.7141 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -2.2917 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -3.7072 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -4.2800 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 -4.9970 -1.7866 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-04222010083D 51 54 0 1 0 0 0 0 0999 V2000 1.2057 1.3426 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 -0.3532 -0.8786 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 -1.5414 -0.5174 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.1385 0.9700 -0.7027 N 0 0 1 0 0 0 0 0 0 0 0 0 3.3572 0.6016 0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -0.4339 1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5751 -0.1967 0.0825 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1723 -1.9441 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 0.3807 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 -2.5148 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 1.1665 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 0.0713 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 -1.7429 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 0.4230 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8888 1.5089 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 2.0185 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 1.2759 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 2.0690 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 0.4374 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -0.1010 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 0.1965 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 -1.0875 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8769 -0.5083 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8992 1.2566 1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5169 -1.7922 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 -1.5027 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 0.0801 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -2.3552 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -2.2054 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 -3.5170 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 -2.5676 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0022 -0.0656 3.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 1.1392 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 -0.4675 2.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 -2.7491 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 -1.0416 -1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8775 -1.6208 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 -0.1908 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 1.0159 -2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7209 2.5858 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9628 1.3660 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 2.6428 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 2.7342 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.3177 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -1.3728 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8548 -0.2959 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 1.3550 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 2.2311 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 1.0147 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 -2.5669 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6421 -2.0516 -1.1352 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 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 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 $$$$ XEO01489 Toluene -OEChem-04222009313D 15 15 0 0 0 0 0 0 0999 V2000 -0.9825 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 2.1557 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -2.1556 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -0.8801 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 0.8808 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -0.0004 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 2.1484 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -2.1485 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -0.0001 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END $$$$ XEO01490 Trans-1,4-bis(2-chlorobenzaminomethyl)cyclohexane dihydrochloride M END $$$$ XEO01491 Tributyltin M END $$$$ XEO01492 Trichostatin A -OEChem-04222009573D 44 44 0 1 0 0 0 0 0999 V2000 -0.7418 2.1044 -1.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -0.2260 -1.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6595 -2.0603 -0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 -1.5971 0.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4338 -1.8005 0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 1.9263 0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9473 1.6488 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 0.7927 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3825 1.4739 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 3.4215 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.7873 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7356 0.7774 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 0.0505 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 -0.0235 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 -0.7503 -1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 0.5415 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 -0.2066 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1523 -1.6425 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 -2.3837 -0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 0.2413 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 -0.6511 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 -0.8493 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3111 1.3937 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 1.9726 -0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 3.6382 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 4.0210 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 3.7624 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 1.3872 1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 0.0652 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.0113 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 -1.3269 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -0.0349 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -1.2825 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8454 0.0812 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5322 -0.6558 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 -2.0121 2.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0136 -2.3199 1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 -2.9530 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3201 -3.1161 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3713 -1.7433 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 0.8095 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -1.2505 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1888 -2.3893 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2472 -1.4952 0.2533 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 0 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 $$$$ XEO01493 Trimedoxime M END $$$$ XEO01494 Tunicamycin A M END $$$$ XEO01496 Ursolic acid -OEChem-04222009503D 81 85 0 1 0 0 0 0 0999 V2000 -7.0594 -1.3627 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 2.9016 -0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.5897 -2.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 0.9257 0.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3998 -0.3254 -0.4905 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9713 -0.2220 -0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7988 0.4702 0.6763 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6399 0.2684 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5519 1.4673 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5463 -0.3343 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 1.6194 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 0.1797 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 -0.5137 -0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5820 -0.8468 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 1.7237 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -1.6510 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.7602 0.1705 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1084 1.4353 1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 2.0789 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -0.8777 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 -1.2675 0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3144 0.6755 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0365 -1.7650 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 -1.7784 0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7009 -0.4322 1.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 0.4545 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 -2.0292 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9349 1.2333 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 0.4224 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8615 -0.7314 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 1.7677 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -3.0485 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 -2.7876 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -1.1205 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -0.4539 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 2.4319 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 0.7939 2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 1.9745 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 2.4057 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -0.6915 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -0.2475 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -1.8684 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 2.2117 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 2.4709 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -2.3642 -0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -1.9865 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 2.3765 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.8007 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 2.3119 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 3.0182 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.8587 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -1.4124 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 -1.9612 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 0.6221 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 0.3807 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 1.7269 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 -1.2435 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -2.8163 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -1.5933 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -0.8426 2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 0.1272 2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -1.2905 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3253 0.2232 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 1.3134 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -2.6636 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 2.2397 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 1.0307 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0059 1.2642 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1733 -0.2479 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 1.4514 2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 0.2592 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 -0.5226 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -0.8468 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.2743 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -3.9170 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7326 -2.9505 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4123 -1.3851 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -2.9984 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7325 -2.2068 2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 -3.7477 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 3.5666 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 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 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 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 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 0 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 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 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 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 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 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 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-04222009383D 41 43 0 1 0 0 0 0 0999 V2000 -0.5714 1.7446 0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -1.7759 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -2.9301 0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 2.1344 0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -0.6784 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 0.1925 -1.9258 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3363 1.9107 -1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.1908 0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6495 -0.5523 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.2928 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -0.7789 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -0.0914 0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3587 0.6231 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -0.4642 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.7816 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.0642 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 1.4259 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 0.6196 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 -1.8094 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3256 -0.6191 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 -0.4833 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 1.8636 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -3.1229 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 -1.7426 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 3.1497 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 -0.4405 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -1.5391 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -0.0421 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -0.0344 2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 3.1147 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8507 -3.3437 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -3.1177 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -3.9456 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.7348 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 -1.6168 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3068 -2.5904 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -1.9433 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 0.2112 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 3.6677 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 2.9460 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 3.7966 0.3322 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 $$$$ XEO01498 Walrycin A -OEChem-04222009513D 23 24 0 0 0 0 0 0 0999 V2000 -2.3442 -1.2395 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 2.8147 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -0.5974 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -0.2706 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 1.7781 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 -1.9330 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 0.1158 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 2.0845 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -1.2166 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -0.8013 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2932 -2.7557 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 0.8708 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 1.3862 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 3.1205 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 -3.2763 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 -1.4563 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 2.5481 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -1.7000 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -0.2479 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 -0.2477 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO01499 WAY-169916 -OEChem-04222010133D 37 39 0 0 0 0 0 0 0999 V2000 4.1370 -0.4140 1.0896 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 -0.2907 -1.0750 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9647 1.3488 0.1226 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 -1.2412 1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3470 0.4012 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -0.9392 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -1.2328 -0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 0.3997 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 1.0260 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -0.0348 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 1.0996 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 0.0680 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 2.4273 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 -2.0251 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 2.4939 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 3.1484 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 0.4472 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.5356 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 0.7837 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 -3.3655 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -0.4238 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 0.8953 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 0.2915 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -4.3278 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 2.9522 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -1.9137 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -1.9635 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 3.0992 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 4.2332 0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 1.2571 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -3.5721 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -0.8910 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6767 1.4544 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -1.5833 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -5.2827 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -4.1820 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5972 0.9289 -1.0138 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-04222010033D 33 35 0 0 0 0 0 0 0999 V2000 0.3197 -0.5191 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -2.5989 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 2.4892 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 -2.1751 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 3.3180 -0.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 1.0368 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 -0.2512 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 0.5385 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -1.3358 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 2.1622 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 1.2506 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.8215 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 0.1397 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -1.1265 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 0.1639 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 1.0163 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 -1.1163 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9324 0.6395 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -1.4933 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3162 -0.6154 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -3.3448 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 2.6449 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 0.3292 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.9933 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -1.8174 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 1.3207 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -2.4697 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 -0.9092 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 3.1613 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 -1.8419 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -4.3254 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -3.4886 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -2.8407 -1.4583 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 $$$$ XEO01501 Zymosan -OEChem-04222009503D 24 24 0 1 0 0 0 0 0999 V2000 -0.6679 1.1587 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -2.4483 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -2.0693 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 0.5414 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 2.6552 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 0.9717 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -1.2470 0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0856 -1.0709 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2211 -0.0621 -0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6082 0.3151 0.1839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6388 1.4132 -0.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6550 -0.1577 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -1.3522 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -1.2487 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -0.0098 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 0.3598 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 1.5141 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -0.1535 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -1.0581 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -2.3615 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -2.9356 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 0.4989 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 2.5033 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 1.7652 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO01502 Azaspiracid M END $$$$ XEO01503 Cadmium M END $$$$ XEO01504 Gold M END $$$$ XEO01505 Lead M END $$$$ XEO01506 Lead chloride M END $$$$ XEO01507 Lead nitrate M END $$$$ XEO01508 Mercuric chloride M END $$$$ XEO01509 Mercury M END $$$$ XEO01512 Zinc M END $$$$ XEO01513 Beauvericin M END $$$$ XEO01514 Deoxynivalenol -OEChem-04222009483D 41 44 0 1 0 0 0 0 0999 V2000 -3.0344 -1.2977 -1.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 1.4467 -1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 2.6751 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -2.4378 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 0.1796 1.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 -1.2801 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -0.7317 0.6227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8522 -0.5609 -0.7971 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1749 -0.2416 0.6146 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9652 0.9112 -0.9899 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2652 0.3223 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 -1.5805 -1.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 1.3308 0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2146 1.2298 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5928 -2.1234 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -1.1122 -0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7646 -0.2714 2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.7035 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 -0.5493 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.9269 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.4607 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 1.2033 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 0.8057 2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 -0.1704 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -1.2247 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -2.5372 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 1.2126 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 1.9153 0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -2.1860 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 -2.3737 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -2.9123 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -1.1727 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -1.2724 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 0.3958 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 2.7808 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 2.8382 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -2.4210 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4619 0.1644 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 1.0504 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 1.1907 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 2.5523 -1.0228 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 13 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 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 0 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 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 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 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 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-04222010083D 62 65 0 1 0 0 0 0 0999 V2000 2.4983 -3.1659 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 -0.5843 1.9182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 -0.7873 -1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 0.1111 1.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 2.5679 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6639 -0.1405 0.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 4.2438 -1.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -2.2256 -0.4894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 -0.7259 -0.9336 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9921 -1.9342 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0383 0.3313 -0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6613 -1.5042 1.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5591 -0.2671 -0.6662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1212 -3.1591 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -0.8616 0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4311 0.5996 1.1881 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8063 -1.0271 -2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.1521 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 1.6881 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 -0.1927 0.8566 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3380 1.2620 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 0.9084 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 1.5066 2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 3.8313 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 -1.0999 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 4.6523 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1963 -0.5356 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 -0.8377 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -0.1573 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 -2.3441 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 -2.3265 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 0.8160 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -3.2154 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 -3.7023 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 -1.6320 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 1.2843 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -0.1573 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 -1.3141 -2.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -1.8558 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -1.1495 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 0.4549 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 1.5612 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 2.1254 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -1.1431 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 2.0121 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -1.7576 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -0.3182 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 2.2193 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 0.7231 3.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 2.0422 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 5.6492 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 4.1806 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 4.7528 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 -0.9639 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 0.5447 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 -0.4310 -1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8181 -0.2667 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 0.9147 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1391 -0.5905 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 -2.8563 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8694 -2.5416 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -2.7943 0.2151 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 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 46 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 20 1 0 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 0 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 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 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 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 $$$$ XEO01516 Oligomycins M END $$$$ XEO01517 15,16-dihydrotanshinone I -OEChem-04222010093D 35 38 0 1 0 0 0 0 0999 V2000 2.4865 -2.1521 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 2.4806 -0.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 2.7926 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -0.3058 -0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6515 0.1308 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.9197 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -1.8071 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -0.8351 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 0.4237 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 1.4849 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 0.5106 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 -0.0469 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 1.6408 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -0.7044 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -2.0021 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.9349 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -0.6967 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.7050 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 0.4964 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8598 1.6979 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -1.9586 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 0.1501 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 -2.4422 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0204 -2.0391 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 -0.4991 2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 1.0277 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.4650 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -2.9841 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -2.8835 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 2.6849 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 0.5089 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 2.6373 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -2.5415 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -1.7553 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 -2.5625 -0.7810 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 0 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 $$$$ XEO01518 5-methyltryptamine -OEChem-04222009453D 27 28 0 0 0 0 0 0 0999 V2000 0.0793 -2.3580 -0.1102 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 1.6098 -0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1973 -0.5982 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1426 -0.1467 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -1.2702 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 0.2373 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -1.9618 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 1.1141 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 0.7646 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1482 1.2038 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -1.1959 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 0.0654 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8185 2.5359 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -0.3437 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 1.0831 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -2.6867 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -3.3109 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 2.0044 0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 -0.0763 -1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3773 1.3397 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -2.0818 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 0.1440 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 2.7340 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 2.5780 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 3.3374 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 1.9853 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 2.4123 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO01519 Allocryptopine -OEChem-04222009533D 50 53 0 1 0 0 0 0 0999 V2000 5.9670 -0.4469 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 1.8643 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 -1.4300 0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.6422 2.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7432 0.8133 -0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 -1.5890 -0.8038 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6886 -2.5921 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 -2.1348 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -1.4196 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -1.0012 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 -0.1206 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 1.1606 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 0.3641 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 1.4046 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 0.7790 0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -1.3241 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -0.2155 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 1.3869 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7794 -1.9463 -2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -0.2996 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 1.0182 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 2.2928 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 0.9190 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 2.1746 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 0.9288 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -1.9068 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3941 0.6780 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -2.8367 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -3.5250 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -2.9975 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -1.8818 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0492 -1.4252 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 -2.3020 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.0600 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 2.4815 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -2.3573 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 2.4325 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 -1.1841 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -2.9118 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -1.9992 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 3.2890 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 3.0679 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 1.0612 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1988 1.1509 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 -1.9080 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8557 -2.9331 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 -1.2945 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -0.2244 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2104 1.5597 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 0.5926 -1.1332 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-04222010023D 31 34 0 0 0 0 0 0 0999 V2000 0.6765 -0.8400 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9434 2.4561 -0.1897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -0.8645 -0.3995 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 -1.0591 0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 -2.8535 -0.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 1.1980 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 0.4870 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 0.2498 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -1.0120 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 1.1130 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 2.5912 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 0.3499 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 -2.1808 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 0.4020 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 3.1492 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7963 -0.8101 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 -2.0558 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 0.9956 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 0.2108 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -1.5268 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -1.5900 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 3.2055 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5077 1.3142 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3325 -3.1514 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 4.2214 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -0.7366 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 -2.9447 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 2.0082 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 0.5924 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -3.2493 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -3.3918 -0.7250 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 $$$$ XEO01522 Anthocyanins -OEChem-04222009543D 27 29 0 0 0 0 0 0 0999 V2000 -0.3402 0.7538 0.0986 O 0 3 0 0 0 0 0 0 0 0 0 0 -2.2461 -0.7703 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -0.2638 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 0.5175 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 -0.0301 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -1.8773 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -1.6658 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -0.9638 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 1.6048 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -1.0328 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 1.1901 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4882 0.1257 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 1.4081 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1615 -0.8134 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 1.4095 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 0.4078 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7094 -2.8738 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -2.4816 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -1.9559 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 2.6028 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -1.9837 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 1.9775 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5638 -0.0256 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 2.2536 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 -1.5900 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2295 2.3603 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 0.5793 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 1 1 1 M END $$$$ XEO01523 Apocarotenal -OEChem-04222010053D 71 71 0 0 0 0 0 0 0999 V2000 14.0179 0.3986 -0.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1497 -0.0929 -0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3675 0.8526 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9683 2.3170 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9402 0.3589 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9827 2.6124 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 1.5770 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7527 -0.1080 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6430 -1.5072 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8493 -0.5970 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7752 2.0785 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 -0.2437 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -1.1398 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 -2.6097 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -0.6053 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 -1.2915 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -0.6799 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 -1.3150 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -2.8098 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -0.5310 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.9370 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -0.0654 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5164 -0.4714 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6204 0.2988 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 -0.2154 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 1.7868 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1166 0.5080 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4517 -0.0521 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6365 0.5766 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7351 2.0681 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9295 -0.1612 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8567 0.6456 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1230 0.6651 -1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5256 2.5749 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8555 2.9503 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 3.5955 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5291 2.6907 1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9764 -0.8557 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3621 0.8612 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6113 -0.3552 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 -1.5874 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9388 -2.2914 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5931 -1.7408 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1219 -1.6318 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1916 2.6988 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 1.2814 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 2.7018 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2989 0.7924 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2553 -3.0101 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 -3.2246 0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 -2.7700 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.4737 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 -2.3664 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 0.4023 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -3.0837 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -3.2244 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -3.3197 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 0.5404 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -1.9887 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 0.9795 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -1.5419 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -1.2932 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 2.0965 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.3332 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 2.1575 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0444 1.5796 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4749 -1.1369 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8312 2.6080 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9774 2.3359 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5305 2.4581 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8479 -1.2556 0.0015 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-04222010083D 39 40 0 1 0 0 0 0 0999 V2000 -2.9564 -0.5232 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3747 0.6797 -0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -0.6953 -0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1016 0.1452 -0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9098 -1.4829 0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9637 -0.7472 0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8029 -2.3143 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -1.4624 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 0.2417 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 1.4020 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8385 1.3624 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -2.4041 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 1.9496 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -0.0104 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 3.1884 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 0.1046 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 0.5662 1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -1.4291 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 0.4963 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.7795 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -1.5566 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 -2.7969 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -3.1206 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -2.1108 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -0.7559 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 0.6927 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.3122 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 1.9207 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 2.1500 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 0.9816 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -3.0904 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -1.8317 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -3.0049 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 3.5553 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 3.9901 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 2.9866 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 0.5574 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 1.0956 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 -0.4594 -2.3913 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 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 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-04222009513D 53 55 0 1 0 0 0 0 0999 V2000 2.9877 1.9755 0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 -3.4918 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 0.0152 -0.5794 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2358 1.3410 -0.8842 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2808 0.1396 0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0929 2.0615 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8088 0.8681 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 2.2063 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -0.8184 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 0.9480 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -1.2775 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 2.2822 -1.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 0.8939 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -2.2317 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 3.4399 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 -2.3127 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 0.0736 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -1.4921 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 0.6260 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -1.3104 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -2.1416 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.2052 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -1.5891 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 -0.6120 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 1.4348 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 0.2304 2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 1.0516 2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 2.9136 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 2.6405 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -0.9038 -2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 -0.3365 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 1.8332 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 0.4467 -2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 1.7432 -2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 2.8327 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 3.0435 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 0.4172 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.9239 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2743 1.9334 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 -2.8727 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -2.6575 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 3.5097 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 4.2054 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 3.7352 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -3.2955 0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 -2.5034 2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 -0.7949 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -1.3546 2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -1.7610 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 0.2117 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -2.2315 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 2.1721 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -3.6990 -0.6176 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 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 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 8 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 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-04222010053D 47 49 0 0 0 0 0 0 0999 V2000 0.1394 1.0296 0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 -3.3498 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.2725 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4340 1.2590 0.2445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.0884 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.2172 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 2.4697 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.4019 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 1.9858 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -2.1515 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 1.3370 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -0.5773 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 1.8141 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 -1.8837 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 2.2280 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -1.9012 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 1.7328 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 0.4047 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 1.2089 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -3.1877 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -0.9338 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 2.0080 0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 0.9930 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -1.7008 2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -1.7854 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6781 3.1259 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 3.0926 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4996 0.8167 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 1.7859 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 2.7139 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 1.2625 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 -2.6381 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 2.8051 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -1.5034 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 2.5051 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 0.8992 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 1.4650 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 0.1334 -1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.4341 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -4.0623 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 2.9981 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -2.2405 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -1.0496 2.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -2.4275 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -2.5207 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2827 -1.2236 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 -2.3268 -0.5897 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 $$$$ XEO01528 Chrysophanic acid -OEChem-04222009443D 29 31 0 0 0 0 0 0 0999 V2000 2.0123 -2.7748 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -2.4151 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 2.8982 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -2.2270 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 0.7994 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -0.5891 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.3168 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0716 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -1.1979 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 1.6805 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.3637 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.4132 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 0.5388 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -0.8466 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 1.8957 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -0.0564 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 1.3291 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 1.1412 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.4433 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -1.4825 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -0.4870 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 1.9692 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 2.1000 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 1.3049 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 0.4902 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -3.1507 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -2.7125 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 M END $$$$ XEO01529 Chrysosplenetin -OEChem-04222010033D 45 47 0 0 0 0 0 0 0999 V2000 -0.0243 -0.8656 -0.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 2.4822 -0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 0.0599 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 -2.4949 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7907 2.1744 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 2.9691 -0.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -0.7336 1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 -1.4932 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 0.7029 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -0.5858 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 0.1819 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 1.4681 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 1.8170 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 0.9283 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2647 -0.2557 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -1.6598 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -0.1474 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6016 -1.4389 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -0.2905 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -0.6359 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -0.7052 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -1.0503 -1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -1.0851 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 3.0446 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 0.3300 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 -3.1691 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 0.4525 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -2.6664 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -0.0068 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -0.6147 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 -1.3453 -2.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 2.8369 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 2.3282 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 3.4717 1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 3.8602 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -0.5143 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5488 1.2412 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0689 0.4772 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 -2.4844 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 -3.9787 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -3.6003 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 -1.4948 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 1.2784 2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 0.7227 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 0.2618 3.0858 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 $$$$ XEO01531 Clove oil M END $$$$ XEO01534 Cryptotanshinone -OEChem-04222009553D 42 45 0 1 0 0 0 0 0999 V2000 2.6225 2.2197 0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4923 -2.7324 -0.3709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 -2.4111 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8037 0.5847 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -0.8322 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.6334 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4701 -0.5396 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -1.9000 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -1.9045 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.4135 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3695 1.5295 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 1.0305 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5606 0.8570 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 1.8860 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 0.9725 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 -0.0616 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 0.4105 0.2673 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2408 1.9978 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -1.6026 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 1.9107 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 -1.4260 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -0.2087 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -1.0423 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 -0.8991 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 -2.8850 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -1.7308 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -2.3539 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -2.5470 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 2.5852 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4559 1.4133 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 1.3167 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 0.4322 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4538 0.9432 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 2.0768 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 2.8057 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 0.2593 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 2.9935 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 2.5245 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.2001 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 -0.1279 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1981 0.2901 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -1.2707 -0.4931 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 0 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-04222009573D 53 56 0 1 0 0 0 0 0999 V2000 1.3069 1.2023 -0.5365 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 0.3082 1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 2.6737 1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 3.6771 -1.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 1.9867 2.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 1.7938 -3.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 -1.4945 -0.2123 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.8355 2.7900 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6013 -0.2165 -1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8762 -3.1765 -1.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -5.0766 0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 2.7189 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3207 2.5236 -0.8091 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6413 1.6241 1.4481 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8705 2.3061 -1.2473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2396 1.4338 0.8686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7716 1.9926 -2.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 0.0642 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -1.2231 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 0.9586 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 0.6752 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -0.5413 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -2.2367 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 1.5913 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3494 -0.8407 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -2.2314 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -3.1838 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2119 1.2889 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 0.0748 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -3.1857 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -4.1381 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -4.1390 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 3.7129 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 1.6660 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 0.6818 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 3.1988 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6482 2.3364 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 1.0756 -2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 2.8105 -3.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 1.7934 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 3.4442 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 1.2811 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 1.0692 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 1.8943 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4806 -1.7909 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -1.4916 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -3.1906 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0307 2.0016 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -4.8751 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 3.0783 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 -1.0952 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -3.9035 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -5.6508 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 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 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 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 $$$$ XEO01536 Daphnetin -OEChem-04222010023D 19 20 0 0 0 0 0 0 0999 V2000 -1.2094 1.0756 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 2.2384 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 0.6731 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 1.2441 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -1.1329 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 0.2541 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 0.8802 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -1.9127 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 0.0949 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5153 -1.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 -1.2981 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 -0.9343 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 0.5368 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -2.9983 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -2.7989 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -1.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 -1.3645 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 2.6073 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 -0.0251 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO01537 Deguelin -OEChem-04222009533D 51 55 0 1 0 0 0 0 0999 V2000 -0.7283 -1.1354 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -2.4489 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 0.7808 0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6261 2.6117 -1.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5596 1.7403 1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 -0.8859 1.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 0.2554 -1.9489 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1765 -0.9468 -2.1441 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1415 -0.0311 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.2080 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 1.4800 -1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -0.0326 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 1.2661 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 -1.3560 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -0.2384 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2151 -0.5175 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 0.9981 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 0.8672 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 2.3637 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 -1.5718 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -1.6352 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 2.1610 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 -1.6954 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 0.7164 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -0.5991 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 -0.6265 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 -0.5187 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 2.3313 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 -1.1248 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 0.4265 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -0.8371 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -3.0817 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7132 -2.1669 -3.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 2.0333 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 3.3801 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 -2.4452 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -2.6645 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 3.0193 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -2.6905 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0682 -1.5581 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3657 -0.5822 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1993 0.2138 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 0.3243 3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -0.3978 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9782 -1.4446 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 3.1267 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 1.5897 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 2.7686 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -1.9942 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 -1.3302 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -0.2441 1.0215 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 16 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 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 17 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 21 2 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 24 1 0 0 0 0 17 34 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 23 2 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 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-04222009533D 50 53 0 1 0 0 0 0 0999 V2000 -1.4133 -1.6739 -0.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 0.5108 0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -3.3954 2.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 -4.8636 -2.3818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.3588 -2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7055 1.2511 2.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0581 2.5757 -0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3323 0.7680 -2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 4.3210 0.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 3.0156 -1.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 -0.5444 1.5737 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0171 -1.1537 0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0153 -1.6236 1.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 -2.4823 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -2.4661 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -0.1546 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5248 -3.3313 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0869 -3.2558 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 0.6547 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 -0.0468 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -4.1297 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -4.0886 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 1.1186 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 1.5737 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 0.8721 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 1.6824 -0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 1.6220 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 2.7431 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 0.9513 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 1.4226 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5011 3.2145 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 2.5542 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -0.1274 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 -2.0023 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -2.2800 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.2118 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -3.2222 -2.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 0.5842 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 -0.6708 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -4.7856 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 0.9468 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -4.0326 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9746 -4.7094 -3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 3.2581 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.0637 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 2.1458 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 2.5106 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 0.0091 -2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8679 4.6427 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 3.8041 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 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 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 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-04222009533D 41 43 0 0 0 0 0 0 0999 V2000 0.1396 0.4544 -0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3740 0.1148 -0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 2.5432 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -2.1646 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -3.2200 0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 0.2876 -0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 2.2497 0.8853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 -0.9062 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.3199 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.6790 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 -0.9837 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 -2.1120 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -0.4224 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 1.4786 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 0.1770 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -1.9141 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 1.4055 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 0.8053 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -1.4062 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 1.0476 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -1.1638 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1213 0.0631 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 -0.1056 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4542 3.2747 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9878 0.8562 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 2.4361 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0324 -2.7965 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 1.5837 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -2.3662 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 -1.9335 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2865 -2.8942 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 0.7096 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0957 -0.1348 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7036 -1.0620 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 3.6192 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 2.6602 1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 4.1475 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 2.2325 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5193 1.8232 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 0.1754 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 1.0101 -1.1170 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-04222009503D 36 38 0 1 0 0 0 0 0999 V2000 0.6130 0.6849 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -2.8228 0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.9417 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 2.7664 -0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 1.0050 2.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -0.0658 -2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 0.7907 0.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.6493 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1431 -0.5214 -0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7865 -1.9615 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 -0.7036 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -0.1696 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 0.5275 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -0.7568 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 1.6932 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -0.2785 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 0.2609 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 0.4059 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 1.6311 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 0.5843 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 0.0449 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 0.4762 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -1.3636 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -0.8357 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -2.5463 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -2.5908 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 2.6473 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -0.6150 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 0.3578 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -3.5169 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8340 0.3651 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 -1.7825 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 3.5205 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 1.0173 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -0.3778 -2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 0.6555 -0.5098 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 8 1 0 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 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 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-04222010073D 90 95 0 1 0 0 0 0 0999 V2000 3.6041 -1.0537 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 0.1292 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 1.0735 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 4.2477 -0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 0.0289 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 4.2728 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 -3.4617 2.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -2.0026 2.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 0.7273 -0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3763 -0.0269 -2.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3734 0.3336 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9792 -1.3728 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.8357 -3.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 1.8324 -2.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0027 2.2278 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 1.0878 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 2.8031 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 0.5530 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -1.9384 -2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.5110 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 3.0286 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 0.8751 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 2.2536 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 0.0800 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 0.1593 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 2.9177 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -1.1523 2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 0.8156 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 2.1977 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 -1.3268 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2282 -1.5766 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 2.8754 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -2.2225 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 0.6409 2.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6051 -2.0835 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 2.1398 1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 -0.0244 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 0.2857 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -3.4177 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 0.3469 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -4.3495 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -4.1097 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -0.3004 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6914 -1.4732 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 -2.2985 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8427 -2.0670 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -0.2209 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.4012 -3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 0.2575 -3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 2.3331 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.8667 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 1.6266 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 0.1111 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -1.3404 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -2.0434 -3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -2.9304 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -2.7545 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -2.2591 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -3.4169 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 0.8314 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -1.6115 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -1.6411 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 -2.2991 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -2.0282 3.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -0.7219 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 3.9486 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 4.6326 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -1.4737 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 2.6372 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 0.2688 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.1159 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 0.6494 3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 0.7121 4.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -0.7996 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -4.1511 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 1.4278 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 0.0920 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -4.9930 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 -4.9884 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -3.8414 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -4.7269 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -4.7512 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -3.3920 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 0.2540 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -2.2337 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 -2.0127 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 -3.3502 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1236 -3.0357 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7245 -1.4187 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5715 -2.2102 -3.5187 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 9 1 0 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 0 0 0 0 11 16 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 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 0 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 0 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 $$$$ XEO01544 Gamma-valerolactone -OEChem-04222009423D 15 15 0 1 0 0 0 0 0999 V2000 0.0872 0.9129 0.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2348 0.4910 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 0.2112 0.4652 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7766 -1.2481 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -1.2077 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 0.7099 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 0.1309 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 0.4035 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 -1.8796 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -1.6463 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -1.2311 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -2.0140 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 1.7816 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 0.5862 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 0.1812 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 M END $$$$ XEO01545 Genipin -OEChem-04222009573D 30 31 0 1 0 0 0 0 0999 V2000 0.2189 -2.3931 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 -2.0867 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 1.1781 -1.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8215 1.0685 -0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.7770 0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1686 -0.1155 -0.3479 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2307 0.5063 -0.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0963 1.4021 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 0.9127 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -1.5079 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3585 1.7344 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 -0.5292 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 0.9637 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 -1.8385 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 -0.1213 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1476 1.6035 -0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -0.1721 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 1.1478 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 0.8928 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 2.3036 1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -1.4447 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 2.5358 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 0.0293 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 1.7723 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -2.6198 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6511 -1.8886 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 2.0238 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 2.5535 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 1.7884 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 0.9194 -1.2588 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 1 0 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 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 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-04222010033D 33 35 0 0 0 0 0 0 0999 V2000 0.0559 -0.5915 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -2.3225 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 2.3843 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 3.2493 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 -0.9807 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 0.9490 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.3395 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 0.4847 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 2.0926 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 0.1010 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 1.1460 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 1.7690 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 -1.4415 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -1.2489 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 0.0420 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 0.9588 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -1.1224 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 0.5956 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -1.4854 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0529 -0.6265 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 -3.6135 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 2.6074 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 -2.4196 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1333 0.1859 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 1.9091 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -1.8081 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 1.2713 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4052 -2.4379 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 3.0695 0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -3.8250 0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 -3.7432 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -4.3485 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 -0.2699 -0.4363 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-04222010013D 84 87 0 1 0 0 0 0 0999 V2000 7.6126 0.9611 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 2.1053 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.8871 -0.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2434 -0.9755 0.4191 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8641 0.4799 0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3861 0.6648 -0.3183 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0952 0.2572 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1717 -0.6043 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0973 -2.0675 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 1.7069 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -0.0552 0.5439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2152 -2.0976 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 1.5660 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -1.9118 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -0.5248 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -1.5852 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 1.9116 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -0.9734 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -1.1082 1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5248 0.9129 -1.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 0.7787 0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6016 0.7030 -0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4931 2.0338 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2962 -0.6097 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -1.7163 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 0.3543 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5341 0.4008 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 1.1226 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4494 0.7789 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3480 -0.1603 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6211 -0.4561 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1297 -1.0048 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9342 0.4387 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 0.2846 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -0.6394 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -3.0095 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.1835 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 1.8832 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 2.6150 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 0.2050 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -3.0614 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -2.2594 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 1.6281 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 2.4284 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -2.7814 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 -1.9772 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -1.9328 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -2.0273 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 1.8798 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 2.8331 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -1.0519 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -1.8748 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -0.1127 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -1.0657 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -2.0762 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.3279 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 1.5782 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.0029 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 1.4010 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 0.6920 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 2.2837 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 2.8882 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -1.4684 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 -0.7335 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0957 0.2873 -1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 -1.7747 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4631 -1.6339 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 -2.6735 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 -0.7206 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9575 0.5781 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 0.9116 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 0.8156 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 -0.6570 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 0.3535 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 2.5893 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2477 0.9496 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 2.2024 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6498 1.3583 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6236 -1.4906 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7429 0.1991 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4864 -0.3087 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 -0.9639 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8257 -0.7042 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3194 -2.0582 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 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 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 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 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 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 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 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-04222009593D 49 51 0 1 0 0 0 0 0999 V2000 1.1039 -0.9190 2.2742 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -3.8063 -0.8324 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -0.0816 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 1.9907 0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 2.4182 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 1.4214 2.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.0565 -2.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -2.7020 0.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -4.2647 -1.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 -3.1291 -1.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -4.9528 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -0.0683 0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.0771 0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 1.8313 0.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4161 1.3573 -0.9628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1040 0.8164 1.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9626 0.9220 -1.1662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6754 0.3918 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7391 0.3318 -2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -1.2008 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5869 -0.3343 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 0.0194 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 1.1481 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 1.0738 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -0.7167 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 2.2360 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 2.0369 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 3.2069 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4207 3.1070 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 2.8180 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0991 0.5280 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -0.0478 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 1.7746 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 1.2369 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 1.0467 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -0.5668 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 2.2816 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6294 2.6957 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 0.7707 3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -0.8975 3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.5840 2.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 0.7401 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1695 -1.6382 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 -0.3820 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 2.3390 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2289 1.9600 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 4.0492 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 3.8726 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 -4.4745 -0.4306 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 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 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 15 1 0 0 0 0 5 38 1 0 0 0 0 6 16 1 0 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 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 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-04222010003D 49 50 0 1 0 0 0 0 0999 V2000 -2.0237 -2.4430 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 0.2344 -0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.8099 -0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 1.4676 1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -0.1934 -2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 0.6275 0.8400 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4529 -0.0540 0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9029 -1.4281 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8311 -0.1881 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -1.5995 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 0.8513 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 1.9748 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 1.9875 -0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 0.4971 -1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -0.3522 -0.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3311 -1.5138 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 0.9689 0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6033 -0.1033 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.8062 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -2.8179 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 2.0679 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 2.6323 1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -0.1427 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 -1.4771 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 0.0443 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -0.0576 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -1.9717 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 -2.3069 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 2.7222 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 2.2263 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 2.8199 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 1.3189 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 -0.3940 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 -2.2449 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -1.2199 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9408 0.7687 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -0.9553 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 -2.6608 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -2.0394 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -2.6655 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -3.2625 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -3.5578 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 1.6897 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 2.8884 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 2.5005 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -1.5534 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 2.5246 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 2.7888 2.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 3.5176 1.3262 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 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 46 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 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 0 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 $$$$ XEO01552 Indioside D M END $$$$ XEO01553 Isoflavone -OEChem-04222009523D 27 29 0 0 0 0 0 0 0999 V2000 1.3320 1.8899 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -1.9701 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 0.3456 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 -0.4843 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -0.8092 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 0.8534 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 0.1611 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 1.5749 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7957 -1.4998 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 1.1833 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 0.0893 -1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 0.0568 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -1.1673 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 0.1712 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0988 -0.0861 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -0.1186 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 -0.1900 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 2.4867 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -2.5478 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 2.2231 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 0.1675 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1425 0.1095 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -1.9527 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 0.4253 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 -0.1420 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 -0.1999 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8508 -0.3268 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END $$$$ XEO01554 Isoimperatorin -OEChem-04222009513D 34 36 0 0 0 0 0 0 0999 V2000 1.2924 0.6525 0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 3.0522 -0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 -1.7797 -0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -4.0688 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 1.8423 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 0.6334 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -0.5776 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.7918 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 -0.5648 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 0.6135 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 3.2217 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -1.8585 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 0.6210 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 3.9102 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -2.9985 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 0.6190 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2098 -3.0144 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 -0.3295 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9129 -0.1500 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -1.6159 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 0.6145 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 3.6598 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -1.8893 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -0.2368 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0402 1.5238 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 4.9594 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 -3.9553 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 1.5077 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -0.9584 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6684 -0.1652 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 0.7975 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -2.4673 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -1.7610 -1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -1.6524 -1.7601 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 $$$$ XEO01555 Isopimpinellin -OEChem-04222009513D 28 30 0 0 0 0 0 0 0999 V2000 2.7355 -1.3977 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 -1.1007 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 2.8249 0.1814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -2.7265 0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 -0.8538 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 0.6235 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6812 0.8837 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 -0.7549 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 1.4653 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 -0.5051 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 -1.3722 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 0.8166 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 1.6985 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -0.4380 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 1.1244 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -0.3398 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 3.4771 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -3.4254 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 1.7546 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 2.7794 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7145 -0.7982 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 1.7288 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9017 4.5555 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 3.2631 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 3.1690 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 -3.6219 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -4.3857 -1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -2.8699 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END $$$$ XEO01557 Lemongrass oil M END $$$$ XEO01558 Ligustilide -OEChem-04222010043D 28 29 0 0 0 0 0 0 0999 V2000 -0.5532 1.3599 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 2.8881 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 -0.4989 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -1.9099 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 0.5466 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 -2.0419 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -0.0334 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 0.4566 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -0.7531 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -0.7571 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 -0.1684 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7589 1.7362 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 -0.6991 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 -0.1253 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -2.4690 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -2.3953 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -2.5904 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -2.6647 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 1.3613 0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 -0.8264 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 -1.8416 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 0.9266 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -0.4377 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -0.4421 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -1.7935 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3492 0.9662 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -0.5177 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7886 -0.3921 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO01559 Limonene -OEChem-04222009463D 26 26 0 1 0 0 0 0 0999 V2000 0.7192 -0.0434 -0.3658 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0421 -1.2082 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 1.2842 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -1.2988 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 0.0377 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 1.1970 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 0.0060 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.0018 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -0.1695 -1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5629 0.1968 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6243 -0.2083 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -1.0963 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -2.1584 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 2.0435 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 1.6654 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -1.9678 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 -1.7572 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 2.1405 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -0.5416 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 1.0009 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -0.5107 0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 -1.1416 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 0.6165 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 -0.1219 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 0.2302 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 0.3225 2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END $$$$ XEO01560 Limonin -OEChem-04222009553D 64 70 0 1 0 0 0 0 0999 V2000 1.9971 1.3926 -1.9112 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -0.7729 1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 1.1076 -0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 -0.9793 -1.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 3.1479 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 3.3687 -0.2157 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3208 -3.0039 -1.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -3.3105 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.0610 -0.6441 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2051 1.1406 -0.7075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8246 -0.2127 -0.1492 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3931 -0.2364 -0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0324 -0.1515 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2373 2.2919 -0.8341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7159 0.9430 0.9028 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1511 -1.4265 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 -1.4481 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -1.3461 0.8137 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7894 2.2767 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 2.3022 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 0.6703 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -0.1594 -0.3762 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6161 1.4711 -2.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 -0.2520 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -0.0180 1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 2.3076 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 -2.5806 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 1.3020 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2557 1.0983 2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 -1.3133 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4425 -2.2262 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -1.3373 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5904 -2.5282 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 -2.5784 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -0.2867 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 3.2642 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 0.8058 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -1.4674 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -2.3507 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 -2.2887 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -1.7064 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -1.6325 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 3.0796 1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 2.5753 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.2443 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.6553 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6693 1.7120 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 2.3731 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 0.7572 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.6840 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.9810 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.6822 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 0.3801 1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9054 -3.2911 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 -3.0765 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 1.0343 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 0.9547 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2343 2.3946 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 0.5848 3.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 2.1784 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 0.8223 3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 -0.5574 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -2.9749 -1.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 -3.0685 2.2547 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 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 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 35 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 17 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 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 0 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 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 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-04222009553D 39 41 0 0 0 0 0 0 0999 V2000 1.0741 -0.1919 -0.8225 O 0 3 0 0 0 0 0 0 0 0 0 0 -0.2153 0.3917 2.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 2.2651 -0.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -2.4454 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 0.4527 2.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2749 -0.1264 -0.8007 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5520 -0.4800 -2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 0.0209 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.0183 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.1373 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 -0.1315 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 0.2766 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.3320 1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -1.2243 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 1.1518 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.1967 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 -0.3388 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2389 1.1155 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 -1.2608 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 -0.0909 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7053 -0.2782 -1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.0102 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4245 3.0387 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 -2.7822 1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 0.4832 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -2.1373 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 2.0927 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9148 -0.5450 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 0.0362 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 0.2991 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 0.9556 2.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -1.0478 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -0.6522 -3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 3.3760 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 2.4591 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 3.9166 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 -2.0165 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -2.9028 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -3.7320 1.0540 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-04222009573D 60 63 0 1 0 0 0 0 0999 V2000 0.6196 1.8515 -0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 0.5570 1.4872 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6355 3.9702 1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 5.0077 -1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 2.4862 3.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.5054 -2.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -1.6659 -0.4760 O 0 3 0 0 0 0 0 0 0 0 0 0 -4.7014 1.7740 1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.7303 -2.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -4.4610 1.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 -1.5168 -1.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -3.7273 -0.6764 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 3.6967 1.0166 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2053 3.6827 -0.5101 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8565 2.3517 1.6049 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8506 3.1473 -0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5370 1.8734 0.9989 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7918 3.0138 -2.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 0.0488 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -1.1746 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 0.6296 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 0.0866 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -1.8472 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -1.0406 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 0.6726 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8311 -2.8480 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -1.4711 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -1.5788 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 0.1316 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -0.9923 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -2.1040 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 -3.4809 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -3.1091 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 -0.6822 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -4.0568 2.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 4.5134 1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 3.0649 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 1.6039 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 3.8133 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 2.5526 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 2.3138 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9237 3.9756 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 3.2500 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 4.9482 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 1.6214 3.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.6523 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 1.5014 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -3.1400 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -0.6903 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -2.4556 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6462 0.5876 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8858 2.2976 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 -2.2897 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -4.4224 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -0.9683 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 0.2398 -1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -0.5028 -3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -3.4070 3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -3.5402 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.9522 3.1530 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 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 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 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 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 $$$$ XEO01563 Methyleugenol -OEChem-04222009423D 27 27 0 0 0 0 0 0 0999 V2000 1.8416 1.8535 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 -0.6959 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -0.1090 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6935 0.0969 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.9775 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 0.7847 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.3883 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.4946 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 -1.5810 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 0.3846 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 2.5510 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 -2.0340 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 -0.3454 -0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 -0.7770 1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 0.9368 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7375 1.9773 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 -2.2422 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -2.6014 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1816 1.2550 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 2.9724 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 1.8851 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 3.3696 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -2.4198 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 -2.6908 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -2.0089 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0371 -0.0765 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8525 -1.2174 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ XEO01564 Mitragynine -OEChem-04222010013D 59 62 0 1 0 0 0 0 0999 V2000 5.4080 -1.1924 0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 2.6139 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 0.0548 -1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 0.9505 2.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -1.8715 -0.3163 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6656 1.3477 -0.8415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -0.5143 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6303 -1.6964 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5846 -0.2424 -0.5606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1948 0.3826 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -2.5041 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.0444 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 -2.7250 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -0.7027 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -2.1749 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -1.7917 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.6281 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 0.1858 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 1.4652 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -3.2305 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 0.0323 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 1.3953 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 0.7306 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 2.5984 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7018 1.1582 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 2.4204 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -1.5754 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 3.4242 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2560 0.7891 -2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -0.5947 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -2.1561 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -0.2954 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 0.5484 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 1.3662 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -3.5389 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -2.5701 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -2.8007 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -3.7423 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 -2.6864 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -2.3881 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -1.3049 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -1.3167 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 2.1155 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -3.7711 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -3.7709 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -3.2634 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 1.3578 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 3.5819 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 1.0523 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 3.2812 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -2.6156 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.4997 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1129 -0.9504 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 2.9241 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 3.6385 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 4.3674 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 0.2421 -3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 1.7801 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 0.8817 -1.8169 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 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 17 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 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-04222009523D 51 53 0 0 0 0 0 0 0999 V2000 0.2012 0.2606 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -2.2054 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 2.5602 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.1439 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 2.5274 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -3.3630 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 1.8224 0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5093 -0.1658 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.0244 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 0.1814 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -1.0453 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.3767 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -0.9107 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.1519 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 1.3603 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2699 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -0.7121 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -2.1312 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 0.4734 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.7088 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 0.6608 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -0.3364 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -1.5212 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -2.8914 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 3.2569 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 0.2755 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 2.9451 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 2.8923 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 -0.6034 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -3.0438 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 1.2599 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -2.6362 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -2.2999 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -2.3694 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -2.9767 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -3.8967 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 4.1755 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 2.6503 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 3.5246 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 1.2301 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9957 0.2499 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -0.5530 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 2.2022 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 3.1118 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 3.8871 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 3.7434 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 3.1942 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 2.6006 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1728 -1.6812 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -0.0636 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3414 -0.3930 0.5251 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 $$$$ XEO01567 Notoginsenoside R1 M END $$$$ XEO01568 Obacunone -OEChem-04222009543D 63 68 0 1 0 0 0 0 0999 V2000 -2.0062 -1.9315 -1.4169 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -1.2014 0.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4478 -2.2775 1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 0.8795 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 -3.3980 1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 2.6454 1.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 2.4167 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -1.1565 -0.4152 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2581 -1.1530 -0.6325 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0149 0.1527 -0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8025 0.3246 -0.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0396 -2.4382 -0.0857 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3840 0.5331 -0.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5357 1.2589 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 1.1354 -1.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -0.0669 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0909 -0.3827 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0085 -1.7964 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 -1.9688 -1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -1.8085 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 0.5170 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -2.3970 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 -0.4070 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.3185 -2.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 2.0242 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 1.1484 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 -0.7754 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 -1.4027 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 2.6150 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 2.1278 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 1.4987 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 1.9440 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 3.0218 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 0.7499 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -3.3364 0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 2.2413 -0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 1.2837 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 0.6611 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 2.1464 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.3361 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 0.0904 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -1.5235 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -2.0984 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -2.9928 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.3051 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8055 -2.4396 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 1.5475 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -0.1379 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 0.4103 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8866 0.7583 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -0.7322 -2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2389 0.7920 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 2.7319 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -0.1374 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 -1.8162 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 -0.6262 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 -1.1978 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -1.3179 -0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -2.4418 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 3.6895 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6277 2.1848 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 1.0698 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1367 3.9283 -0.4229 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 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 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 22 1 0 0 0 0 12 35 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 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 0 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 0 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-04222009533D 54 57 0 0 0 0 0 0 0999 V2000 -3.6751 -0.7797 -0.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -1.9903 0.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 2.4497 -1.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 1.7548 -0.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 0.5655 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 -2.0993 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -0.5119 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3566 -1.4464 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 0.7894 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -1.0576 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0723 -3.0912 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 0.2448 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -2.7929 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 1.1705 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1137 -1.9201 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 -2.6246 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 1.7823 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 0.6368 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -0.4038 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 2.5662 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -1.6080 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1786 -0.1532 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 2.6075 0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 -0.3855 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7606 0.3215 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 3.4147 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 1.8123 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 -0.1442 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 0.5628 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 0.3301 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -4.0963 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -3.5359 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 -1.4814 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9216 -1.2288 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5641 -2.8697 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 -3.6011 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 -1.9247 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -2.7205 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 2.5073 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 1.2928 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 3.1743 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -2.4440 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.6049 -0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -0.7540 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 0.5092 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6403 2.7588 2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0264 4.1231 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 3.9879 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5956 2.4923 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 1.2577 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5749 1.0743 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9557 -0.3293 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 0.9325 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6582 0.3507 -0.5816 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 $$$$ XEO01571 Peppermint oil M END $$$$ XEO01572 Physcione -OEChem-04222009443D 33 35 0 0 0 0 0 0 0999 V2000 -2.9175 -2.5769 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.5628 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 2.7791 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 -2.7212 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 1.3464 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 0.8418 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -0.5542 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 -0.6260 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 -1.3391 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.5548 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 1.5739 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -1.2180 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -1.3582 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 -0.4844 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 0.7002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -0.6927 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2243 1.6890 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 0.5364 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 2.6612 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 2.5197 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -1.0046 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -1.3046 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 1.9157 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1089 2.6298 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 1.1319 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -2.9945 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -3.0290 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6631 1.2148 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 -0.0683 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8758 -0.0694 0.9100 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-04222010053D 32 33 0 0 0 0 0 0 0999 V2000 -4.6960 -1.6769 -0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6754 2.9596 0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 -0.5982 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 0.0432 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 0.2886 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 -0.9828 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -0.2773 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9017 1.3639 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -0.6799 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 0.5997 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 1.6668 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 0.6449 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.8269 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 1.1065 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 -1.1246 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.8088 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 -0.3067 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 -3.0086 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0382 -1.9956 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -1.3154 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 2.1843 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 1.6241 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 0.8739 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -1.4799 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 1.9796 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -1.9939 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 1.4492 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 2.9850 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0608 -3.6715 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 -3.3140 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -3.1389 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -1.4021 0.6058 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-04222010033D 50 52 0 1 0 0 0 0 0999 V2000 2.1258 -1.0258 0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -1.8171 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -3.7489 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.2473 0.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 0.9239 -0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.8473 0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 5.4245 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5836 -1.9718 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -2.6167 -0.0679 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7236 -1.4699 -0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3459 -2.2098 -0.1463 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3532 -0.1635 0.1831 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8481 0.0953 0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4299 -3.2957 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 2.0074 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 1.4400 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 3.3427 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 2.2153 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 4.1178 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 3.5542 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 1.6276 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 0.3015 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 -0.2956 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.4866 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -1.6282 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1646 -0.0794 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2405 -2.1944 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 -1.4199 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 -1.3458 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -2.9087 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -2.0121 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -0.1810 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 0.2889 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -3.4982 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -4.2289 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 -2.6562 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -3.5016 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 0.9579 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 -2.0328 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 0.4109 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 3.7801 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 4.1635 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 2.3505 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -0.4244 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 5.8084 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7982 1.5262 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -2.2441 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 0.5271 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3638 -3.2397 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -2.9052 0.1357 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 10 1 0 0 0 0 2 36 1 0 0 0 0 3 9 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 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 11 1 0 0 0 0 9 30 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 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-04222010063D 51 54 0 1 0 0 0 0 0999 V2000 -4.8794 1.8972 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9614 0.0187 -1.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 0.8340 0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6365 -0.4337 -0.0529 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5770 0.7568 -0.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3478 -0.4909 0.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1295 -0.4324 0.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1347 -1.7441 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -1.7295 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 2.1011 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 1.9414 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.9165 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 2.1547 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 -0.1977 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -1.5819 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 -0.5703 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 -0.6516 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 1.2956 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4058 -1.4687 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 1.0477 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -1.0224 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -0.1283 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5265 -2.5121 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 0.8692 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6856 -0.3834 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4607 0.6711 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.9480 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 -2.5939 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6197 -1.7613 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -2.6567 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 2.9936 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 2.1407 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 2.7625 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 2.2936 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9571 2.2602 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 3.0601 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -1.5853 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -2.5578 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 -1.4576 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.6368 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0516 0.2977 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 -1.6665 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -0.5099 2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5843 0.0441 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 -2.2504 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -1.5946 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 2.0197 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5462 -0.6124 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 -2.9437 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -2.8905 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -2.8713 -1.5501 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 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 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-04222009373D 45 49 0 1 0 0 0 0 0999 V2000 -4.5286 -1.3137 0.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 0.6430 -0.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 -0.5140 -0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 1.7929 -0.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1356 0.8303 2.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4763 -1.6860 -0.6414 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5980 -1.4244 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 -0.1508 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 -2.6349 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 -2.0577 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 1.1224 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -0.9607 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 1.3555 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 0.4010 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 -0.1966 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 0.8486 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 0.9194 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6001 -1.3189 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 2.2564 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -2.1764 -1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 1.3867 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 -0.3302 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 0.9850 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 2.1618 -0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8605 -0.7752 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 0.8363 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -1.3293 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -2.2962 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -2.9589 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -3.5379 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9178 -2.8814 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -1.7190 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0742 0.9099 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 2.4306 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 -2.3518 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 3.2346 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -1.4576 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4819 -3.1376 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 -2.3008 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 2.4295 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6201 3.0392 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3901 -0.9798 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3862 -1.2808 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 0.8643 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9984 1.1252 -0.1139 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-04222009563D 38 39 0 1 0 0 0 0 0999 V2000 1.7747 -0.9568 1.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 0.8824 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 1.4410 1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -0.0064 -0.9663 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5615 -0.2373 -0.4170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6942 -1.3942 0.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8627 -0.8739 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -2.0576 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 1.0881 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 1.4326 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 2.0196 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 1.2827 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 0.5120 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 1.0140 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7524 -1.0022 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -1.7915 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -1.3527 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -0.5606 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -2.1043 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -0.3906 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -1.1803 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -2.7286 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 -2.6190 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 1.8913 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 1.6285 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 3.0658 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4129 2.3402 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 0.7028 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 -0.8627 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 1.0656 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 0.7863 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -1.2820 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -1.6667 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -2.8621 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 -1.4906 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 -1.1645 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -0.7748 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 -2.4142 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 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 0 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 $$$$ XEO01583 Safrole -OEChem-04222009373D 22 23 0 0 0 0 0 0 0999 V2000 2.0124 -1.6332 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 0.5043 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 0.3679 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -0.6356 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 0.5849 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -0.7774 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 0.2687 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 1.6150 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.7311 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.9036 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -0.0112 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -1.1110 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 -1.7472 -0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 1.2050 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -0.4985 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 2.5039 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 2.6905 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -1.0227 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 -1.3313 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3637 0.7416 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 -1.2469 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -1.8897 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO01585 Senecionine -OEChem-04222010023D 49 51 0 1 0 0 0 0 0999 V2000 -0.8540 0.9705 -0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.8548 -0.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -1.6787 1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 2.8117 -1.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 -2.8754 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7381 -0.1895 0.3268 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7098 -0.5746 -0.6876 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0151 0.7338 -1.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0940 1.7709 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 1.2617 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 -1.6830 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -0.9619 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -1.9042 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -2.5046 -0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 0.0525 -0.4172 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5913 -1.4684 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7464 0.7956 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 2.0242 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.0794 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -2.1513 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 0.7334 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -2.2200 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 3.2956 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 3.5371 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -0.9638 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.7225 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 1.7652 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 2.7896 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 1.5519 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 1.6797 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -1.5193 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1315 -0.3424 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -2.6794 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -3.5095 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 -2.6487 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 0.1584 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.9376 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 0.1672 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 0.3036 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 1.8008 -0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 0.6345 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -3.3045 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 -2.0106 -2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -1.9675 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -2.6343 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 4.1819 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 4.5239 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 2.8209 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 3.5378 2.7060 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 3 16 1 0 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 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 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 0 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-04222009523D 46 50 0 1 0 0 0 0 0999 V2000 -4.7231 1.1199 -0.8621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.5320 0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 -2.9674 -0.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 1.9155 0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 -1.1879 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 1.5132 -0.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1664 0.0933 0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2935 2.4384 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.4421 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 2.0123 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3400 0.5267 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 -0.7502 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6157 0.0827 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 2.2658 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4631 -0.2188 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 2.8026 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 1.0309 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 2.4390 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3156 -2.2077 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 0.3693 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 -1.0243 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2532 0.6951 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4535 -2.0618 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 -0.2992 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -1.6807 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 -3.9328 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 1.4627 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 0.1407 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 3.4287 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 2.5672 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -0.6805 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -1.3768 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 2.9634 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 1.3628 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 3.0560 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 2.5712 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 -0.7884 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 3.8376 0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2551 3.1520 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5639 1.7228 0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -3.0945 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2134 -0.0943 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -2.4209 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -4.0573 2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -4.4428 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 -4.3612 1.4809 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 0 0 0 0 7 9 1 0 0 0 0 7 12 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 14 1 0 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-04222009583D 37 38 0 1 0 0 0 0 0999 V2000 2.1533 0.5859 1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 1.9539 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 3.0291 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8639 -2.9692 0.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 -2.0463 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 -0.1424 0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5478 -0.3669 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 0.5853 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 0.6382 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 0.8379 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -0.6449 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -1.5898 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -1.8228 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 0.7266 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 1.7493 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -0.8196 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -0.1516 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 1.5723 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 0.2906 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 0.0507 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8336 -1.4663 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 -1.1067 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 1.6109 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 0.0943 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -2.4735 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 1.6540 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 2.4304 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 0.1643 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 1.5052 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8577 1.0206 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 0.0134 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 -0.7275 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2701 -2.2901 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2449 -1.5052 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 -1.6683 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 3.0449 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 -2.7452 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 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-04222010033D 44 44 0 0 0 0 0 0 0999 V2000 3.3937 0.8995 -0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -2.8104 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.3467 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 2.4523 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 2.5859 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 1.3782 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 2.9819 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -2.9096 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -2.5044 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -1.7700 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -0.0001 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 3.1555 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 -2.0823 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -0.7223 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 -0.9557 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -1.5596 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 0.0973 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -0.5068 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 0.3217 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 0.6024 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 3.4160 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 2.2224 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 1.6520 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 3.3531 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.3619 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 1.6435 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 2.2210 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 3.9189 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -3.7433 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -3.2984 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.6918 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -3.3479 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -0.4099 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 3.9312 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 3.4480 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 2.2218 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -0.3288 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -1.1785 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -2.2027 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -0.3383 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 1.8160 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 0.7208 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 -0.3839 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 1.3384 -2.3175 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-04222009503D 72 77 0 1 0 0 0 0 0999 V2000 -7.7943 0.7827 0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 0.5137 0.0607 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7511 -1.0814 -0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1123 -1.1028 0.7420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1597 0.2286 0.5651 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5146 0.3965 0.8812 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2121 0.5830 -0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3072 1.2231 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 -1.7798 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2067 -0.5842 0.2526 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2004 -2.2197 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -0.7428 0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6261 -1.9731 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -0.2846 -0.3663 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9179 -1.0597 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 1.8840 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -0.8461 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 1.6797 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 -3.1326 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0609 1.1590 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 1.6848 -0.5905 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6578 -1.2646 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 0.3602 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 2.0993 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 -0.4775 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5160 1.5041 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1188 -0.9247 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4460 0.5061 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6774 2.8690 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -1.5026 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.0938 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 0.6042 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 0.7462 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 1.5611 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 2.1149 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -1.9373 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 -0.6194 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2428 -2.3153 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1704 -3.1795 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -0.7914 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -2.1001 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -2.7653 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 -2.0450 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -0.8116 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 -0.3352 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 2.7329 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 1.8995 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 -0.8798 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 -1.7709 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 1.6830 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9621 2.5960 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -3.5779 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -3.0443 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -3.8244 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 1.8001 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -1.2726 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -2.2901 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0446 0.2870 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3295 0.3347 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 3.1000 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 0.1148 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -1.5259 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 -0.1786 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 2.5129 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7298 1.5367 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 -1.0751 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 -1.6200 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3682 0.6017 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5277 2.8938 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1349 3.8147 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 2.8125 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9899 1.6955 0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 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 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 8 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 7 10 1 0 0 0 0 7 16 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 12 1 0 0 0 0 9 19 1 0 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 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 25 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 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 0 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 $$$$ XEO01590 Sulphoraphene -OEChem-04222010063D 19 18 0 1 0 0 0 0 0999 V2000 3.0154 -0.2129 -0.2600 S 0 0 1 0 0 0 0 0 0 0 0 0 -4.1391 -1.5780 -0.1330 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.0401 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.1132 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 1.9164 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 1.2288 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 1.1521 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.6742 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 -1.3022 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -0.7250 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 2.0509 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 2.9181 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 1.1754 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.8374 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 1.0131 -1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 0.8359 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6731 -0.7084 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -1.9993 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -1.8658 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01591 Taxifolin -OEChem-04222009563D 34 36 0 1 0 0 0 0 0999 V2000 0.2793 -0.8741 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 2.6925 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 2.8227 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 1.7063 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -3.0292 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -0.6970 -2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.7147 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.3108 0.5314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0073 1.5274 -0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8923 0.0358 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.7220 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 0.4842 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -0.7429 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 0.5364 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.2072 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 0.0277 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -1.9249 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -0.6475 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -1.8760 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -0.4595 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.2245 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -0.4682 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 0.4775 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 1.4097 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -0.2143 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 0.2160 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -2.8814 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 3.4250 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.6149 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -0.2285 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 2.4608 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 -3.7826 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -0.8514 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 -0.6807 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 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 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 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 $$$$ XEO01593 Tellimagrandin I M END $$$$ XEO01594 Alpha-cobratoxin M END $$$$ XEO01595 Methylmercury cysteine M END $$$$ XEO01596 Tabun -OEChem-04222009413D 21 20 0 1 0 0 0 0 0999 V2000 -0.3522 0.1186 -0.5464 P 0 0 1 0 0 0 0 0 0 0 0 0 1.2328 -0.2141 -0.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 0.3909 -1.8983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -0.9485 0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 2.8158 0.6892 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -0.6955 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 -2.3729 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 -0.2631 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -0.5924 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 1.7612 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8747 -1.3589 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 -0.8261 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 0.3285 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 -2.6410 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -3.0012 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -2.6188 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 0.7051 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -1.0271 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 -0.6375 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 -1.5549 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 0.1607 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 3 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO01597 Carbofuran -OEChem-04222009323D 31 32 0 0 0 0 0 0 0999 V2000 0.7988 1.1247 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.3237 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 0.0732 -1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 0.7696 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.4652 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 0.1614 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 -0.8329 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.2215 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 2.2197 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 2.3780 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -2.1918 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.9312 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.9288 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -2.3021 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.1714 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 1.3688 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -0.0166 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 0.1388 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 2.5360 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 1.5966 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 3.1072 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 2.6750 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 3.2829 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 1.8784 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -2.6786 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -3.9977 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 -2.8971 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 0.7895 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 1.2818 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7236 2.4225 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.8622 -0.0896 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 $$$$ XEO01598 Chlordecone -OEChem-04222009303D 21 25 0 1 0 0 0 0 0999 V2000 -0.1284 1.6489 -2.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -1.6498 -2.6207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.6500 2.6212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -1.6493 2.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 2.7745 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.7759 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 2.7906 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -2.7900 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.0009 -1.4553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -0.0001 1.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.0015 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.8040 -1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1317 -0.8042 -1.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 0.8044 1.0633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1310 -0.8039 1.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9590 1.1317 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -1.1322 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 1.1838 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -1.1831 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.0005 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 0.0007 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$ XEO01599 Coumaphos -OEChem-04222009333D 38 39 0 0 0 0 0 0 0999 V2000 5.9992 0.3437 0.1474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 0.3480 2.3717 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 0.1398 0.4489 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.9221 -0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 1.3821 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 -0.3794 -0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 1.4689 -0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 2.5366 0.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -1.0361 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.1591 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 -1.0063 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -0.9566 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0865 0.2167 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -2.2078 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -2.1682 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 0.1808 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.3220 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 1.4588 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8549 -1.6974 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 2.6525 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 -1.9183 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 3.7272 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 1.1818 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 -3.1781 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 -3.0915 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 -3.0109 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -2.2342 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -2.7833 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -1.8324 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 -2.4161 -0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 2.9897 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 2.4465 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2593 -1.7728 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 -2.9284 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9499 -1.1946 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 3.4036 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 3.9254 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 4.6571 -0.9255 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-04222010033D 50 52 0 1 0 0 0 0 0999 V2000 3.4119 0.3349 -1.6501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 1.3530 -0.0245 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.3319 1.3601 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 1.4097 1.7908 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -1.6940 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -3.9975 0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 2.9393 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -3.1841 -1.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -2.8367 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 -1.4991 -0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8413 -2.7285 0.5891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7889 -3.1785 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -3.4182 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -0.8420 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -2.8939 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -0.0408 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -1.7558 0.5490 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5781 0.5940 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -0.3773 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -2.5603 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.6487 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 -0.1140 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 1.9379 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 1.1753 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 2.2013 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 3.0415 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 2.9321 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 3.2505 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 3.0351 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 3.3535 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 3.2457 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -0.8044 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -3.1238 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -2.9887 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -4.2380 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -2.5868 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -4.4884 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -2.9397 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -3.3324 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -1.0134 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 -2.2514 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 0.4321 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -0.9041 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9101 1.3805 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 3.2037 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 2.7912 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 3.3340 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 2.9556 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 3.5180 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 3.3302 -0.2219 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 $$$$ XEO01601 Dicofol -OEChem-04222009433D 29 30 0 0 0 0 0 0 0999 V2000 0.0953 -2.2287 -2.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -3.4743 0.3198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -3.0676 0.1343 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 2.2731 -0.3248 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 2.4847 -0.5302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -1.2077 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -0.8662 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -0.0855 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.0092 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -2.2934 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 1.0447 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.5560 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -0.4864 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 0.1570 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 1.7741 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 1.3345 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 0.2431 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 0.9356 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 1.3734 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 1.5244 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 1.3743 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 0.4539 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 -1.3690 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -0.2850 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -1.7991 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 2.6525 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 1.7941 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -0.0855 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 1.0740 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 M END $$$$ XEO01602 Imidacloprid -OEChem-04222010123D 27 28 0 0 0 0 0 0 0999 V2000 -5.1402 1.2493 -1.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 2.2331 -0.9406 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1715 1.4195 0.6721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -1.2044 0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 -0.8879 -0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 0.8996 0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 -0.6795 -0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 1.5341 0.0756 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0396 -2.4888 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 -2.1998 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 -1.0599 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -0.2848 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -0.4272 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 0.9371 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -1.1850 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 1.4941 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 0.6504 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -2.8281 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -3.2507 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -2.9467 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -2.1647 -2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.4485 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -2.0354 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -0.4652 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 1.5823 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -2.2551 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 2.5579 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 M CHG 2 2 -1 8 1 M END $$$$ XEO01604 Nonachlor M END $$$$ XEO01605 Pentachlorophenol -OEChem-04222009303D 13 13 0 0 0 0 0 0 0999 V2000 -2.6855 -1.6350 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -1.6258 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 3.1145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.5409 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 1.5318 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -2.7850 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4184 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 -0.7232 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -0.7189 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.6760 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.6717 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.3713 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -3.0922 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END $$$$ XEO01607 Propoxur -OEChem-04222009373D 30 30 0 0 0 0 0 0 0999 V2000 -0.9857 1.1037 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -0.1048 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -0.4838 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 0.7877 0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.8602 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 -0.2389 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 2.8808 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 2.5228 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -0.8453 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.0080 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -2.2209 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -2.3835 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -2.9901 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 0.0243 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 1.0958 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 1.2173 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 3.4841 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.3782 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 3.5500 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 3.1170 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 1.7753 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 3.1778 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -0.5561 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -2.7000 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -2.9829 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -4.0613 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 1.1542 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 0.7213 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 2.1820 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 0.6401 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END $$$$ XEO01608 Sulfotepp -OEChem-04222009463D 37 36 0 0 0 0 0 0 0999 V2000 1.5267 -2.5054 -2.1322 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 2.5058 -2.1317 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -1.2039 -0.8381 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 1.2042 -0.8379 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 0.0002 -1.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.4022 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -1.7653 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 0.4021 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 1.7653 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.2502 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 -2.6317 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 -0.2501 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3993 2.6314 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 0.9140 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -3.0017 2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 -0.9143 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 3.0015 2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -0.4792 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 0.9966 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 -3.5329 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -2.1254 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 0.4794 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 -0.9964 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 3.5326 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 2.1250 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 1.6407 0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 0.1735 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7967 1.4274 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -2.1045 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -3.5011 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3657 -3.6662 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -1.6411 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 -0.1741 1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7964 -1.4276 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 2.1042 2.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 3.5011 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 3.6658 3.0586 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 $$$$ XEO01609 2,4-dichlorophenoxyacetic acid -OEChem-04222009313D 19 19 0 0 0 0 0 0 0999 V2000 -0.1340 -2.5808 0.0954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 0.3649 0.5281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 0.0349 -0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 0.9715 0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -0.8709 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 0.0890 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.0523 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.3152 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -0.9674 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 1.4002 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 0.8410 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 0.2590 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 0.1957 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 2.2116 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 1.8198 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 0.9494 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -1.8567 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 2.3618 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 0.5734 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 M END $$$$ XEO01610 Ethephon -OEChem-04222009473D 13 12 0 0 0 0 0 0 0999 V2000 -3.3043 0.2145 0.1145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.0727 0.0553 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 1.1725 0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -0.0220 -1.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -1.3848 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 0.5169 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.4245 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7437 0.6585 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 1.5015 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -1.4077 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -0.5596 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 1.1008 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.3230 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END $$$$ XEO01611 Stigmasterol -OEChem-04222010023D 78 81 0 1 0 0 0 0 0999 V2000 8.4148 -0.1504 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 0.5414 -0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4461 -0.7299 0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8956 -0.8270 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6888 0.4243 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6769 0.2787 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4640 1.7488 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 0.3905 -0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5234 -1.8550 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 1.7562 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -1.2262 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -2.1074 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 0.6718 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -1.0072 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.1566 -0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0083 1.4181 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -2.0978 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.7575 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 -1.1270 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.3121 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 -0.1004 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5262 2.6326 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 0.7503 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 0.3108 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 -0.0911 0.4649 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8477 -1.5890 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5883 0.8917 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.5747 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0747 -1.8885 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3551 2.3304 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.6981 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 -0.8733 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 0.3534 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 0.4005 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 1.7337 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 2.7016 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -2.7295 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -2.1845 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 1.9984 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.5794 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -1.4011 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -1.6918 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -2.9679 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.2711 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.6359 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.1247 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 1.6246 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 1.0446 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 1.2822 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 2.4419 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 -3.0580 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 0.6416 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 0.1266 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 1.8014 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 -2.1298 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -1.0072 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 1.6164 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 2.0212 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -0.3369 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 3.0656 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 3.2227 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 2.7903 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 0.8230 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 0.2519 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5522 0.0499 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 0.0324 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7971 -1.7812 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6816 0.8800 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5544 0.5631 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 -2.3719 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -2.5152 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1878 -3.6040 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 -1.7403 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 -1.2728 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 -2.9333 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2343 2.3946 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 2.7622 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 2.9506 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 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 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 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 0 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 0 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 $$$$ XEO01612 2-acetyltributylcitrate M END $$$$ XEO01613 Dioctyl adipate M END $$$$ XEO01614 Phthalic anhydride -OEChem-04222009413D 15 16 0 0 0 0 0 0 0999 V2000 -2.0052 0.0000 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 2.2900 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -2.2900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 0.6855 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 -0.6855 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 1.4175 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -1.4176 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 1.1428 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -1.1427 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -0.7040 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 2.5014 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -2.5014 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 1.2396 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -1.2396 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ XEO01615 Dimethoxon -OEChem-04222009453D 24 23 0 0 0 0 0 0 0999 V2000 0.3768 1.9595 -0.0595 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 0.1305 -0.5279 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 -1.0449 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 0.1361 -0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -0.1583 -2.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 0.6389 1.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.4274 -0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 1.7519 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 0.6084 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -2.3613 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 0.3896 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -1.6232 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9132 2.6621 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 1.5795 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -0.3690 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -2.3968 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -2.6955 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -3.0267 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -0.1432 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 1.4634 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 0.0489 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -1.8008 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 -1.5234 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -2.4592 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END $$$$ XEO01616 Bromadiolone -OEChem-04222010113D 58 62 0 1 0 0 0 0 0999 V2000 8.0984 -0.6622 -1.0850 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 4.1407 0.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -1.5921 2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.4015 -1.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -0.3031 2.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 0.6986 0.5191 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6589 2.0628 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 2.7314 0.8538 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0141 -0.2705 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 0.1025 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 2.2397 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 -0.7377 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 -0.7057 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -1.2821 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 0.9399 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -1.6731 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 1.7167 1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 2.3086 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 -2.0733 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 1.3313 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 -1.8295 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 0.3926 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 1.2625 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 1.8545 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -2.1910 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 -0.9921 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 -2.9604 1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 0.8604 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -3.0810 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -3.4650 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.1744 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 1.4410 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5951 -0.6282 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 0.9873 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -0.0473 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 0.8962 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 2.0345 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 2.7640 0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 2.5992 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7874 -1.9776 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 2.0209 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 1.6662 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 2.7176 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 4.4774 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 0.8911 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 1.9011 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 -2.9075 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9126 1.0440 -2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -1.9128 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1650 -1.4182 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3277 -3.2559 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 0.1425 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 -3.4726 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -4.1546 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -0.6767 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 2.2691 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -1.4400 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 1.4546 -2.2916 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-04222010113D 38 41 0 1 0 0 0 0 0999 V2000 -2.3840 1.3038 -1.2041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -0.9853 1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 2.4507 -1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 1.1350 -0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4654 1.7317 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 1.9235 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1345 -0.0157 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 0.5722 1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 -0.2564 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 0.7706 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 -0.8127 -1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 -1.3182 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -0.1849 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 1.5772 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -0.4481 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -1.8562 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -2.1134 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 0.3083 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -1.4258 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 0.1219 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 -1.6257 1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 -0.8523 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 1.9185 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 1.1206 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 2.7046 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 2.4161 2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 2.5790 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 0.7429 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 0.0030 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 -0.6269 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 -1.5257 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -2.4654 -2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -2.9273 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4798 -2.0480 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -0.8221 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 0.7264 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -2.3870 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 -1.0104 -0.0708 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 $$$$ XEO01745 (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoic acid -OEChem-04222010003D 19 19 0 1 0 0 0 0 0999 V2000 3.1327 0.6435 -0.5776 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 1.6474 0.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 1.1985 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -1.3679 0.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -0.5264 1.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -1.2579 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -0.6562 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9685 -0.5746 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 0.8035 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -0.0119 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 0.1020 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 -1.1984 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -2.3224 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -0.7355 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 -2.3529 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -1.3463 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 0.0558 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1991 0.2727 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 2.5878 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO01747 (2S)-2-amino-4-bromopent-4-enoic acid -OEChem-04222010003D 17 16 0 1 0 0 0 0 0999 V2000 -2.5046 -0.3108 -1.3057 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 1.5084 -1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.9288 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -1.7282 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 -0.7737 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4784 -0.9894 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 0.6158 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -0.0743 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 0.8234 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4523 -0.9252 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 -2.0291 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 -0.8606 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -2.6786 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -1.6424 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 1.4588 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 0.9471 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 2.4066 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO01778 (5Z)-4-Bromo-5-(bromomethylene)-3-butyl-2(5H)-furanone -OEChem-04222010073D 23 23 0 0 0 0 0 0 0999 V2000 -0.4942 -2.6980 -0.4652 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 0.1117 0.8061 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 1.1254 0.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 2.4431 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -0.0504 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 0.0039 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0132 -0.1490 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 0.0671 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -0.8750 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -0.2407 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 1.3428 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -0.2569 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -0.8240 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3986 0.8447 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -0.9149 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8012 -0.8767 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 0.8705 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -1.0331 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 0.7272 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 -0.3089 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -1.1269 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 0.6430 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 -1.8949 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO01784 KW5 peptide -OEChem-04222010133D 47 49 0 1 0 0 0 0 0999 V2000 -4.0869 2.7859 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4968 0.2207 -1.4619 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3395 1.0174 -2.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -0.7190 -2.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2651 -0.2140 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -2.0245 1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 0.6595 -1.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 -0.5898 -0.3177 N 0 0 1 0 0 0 0 0 0 0 0 0 1.8303 1.6740 0.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -0.3090 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1852 -1.4964 -1.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5949 -1.7672 0.2065 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5942 -1.4031 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -2.5034 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -1.6902 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 -1.3264 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7355 -2.6117 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 1.3196 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 1.0777 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 2.3990 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 1.9151 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 3.2364 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 2.9945 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 0.6503 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 0.7538 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -1.5251 0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -0.2863 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 -2.2379 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 -0.8386 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 -2.3035 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 -0.8208 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5338 -3.4828 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -2.6886 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0803 -0.7739 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -2.2613 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -0.7180 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -2.2312 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3652 -3.5543 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2613 -2.0729 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 -2.8502 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 0.2294 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 4.0827 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 3.6552 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 2.3260 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 0.6845 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 1.7167 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2474 -3.2641 0.0766 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 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 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 $$$$ XEO01785 (R)-2,3-Diaminopropanoic acid -OEChem-04222009593D 15 14 0 1 0 0 0 0 0999 V2000 -0.9281 1.5061 -0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 0.0589 0.8973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -1.9444 -0.3096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 0.9980 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -0.5734 -0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5285 -0.3765 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 0.3313 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 -0.3932 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.0558 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 -0.6019 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -2.1590 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4548 -2.5947 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 1.1008 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.6388 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 2.0873 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ XEO01786 (R)-2-amino-3-cyclohexylpropanoic acid -OEChem-04222009593D 29 29 0 1 0 0 0 0 0999 V2000 -2.1363 -1.8874 -0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 -0.1189 -1.5402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 1.1424 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 0.4048 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 1.3347 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -0.5868 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 0.5472 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -1.3710 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 1.2142 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4436 -0.4435 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 0.3233 0.6865 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2236 -0.5591 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.1678 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.9872 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 1.9888 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -1.3236 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -0.0528 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 1.2400 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.0062 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 -2.0237 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -2.0217 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 1.8815 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 1.8611 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 -1.0368 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 0.1063 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.3020 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 1.7440 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 0.5420 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -2.4314 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 M END $$$$ XEO01787 (R)-2-amino-3-cyclopentylpropanoic acid -OEChem-04222010073D 26 26 0 1 0 0 0 0 0999 V2000 -2.7625 -1.4495 0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 0.3280 -0.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 1.7099 -0.3821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 0.0980 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 0.2764 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -0.8020 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 0.4265 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -0.2574 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2221 -0.4954 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2752 0.3860 0.2383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6605 -0.2205 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 1.0658 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -0.6090 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 1.1471 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.7818 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -1.8430 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -0.0169 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 1.4861 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 0.4747 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.0548 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -1.4903 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4964 -0.6590 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 0.5099 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 2.2749 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 1.6266 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 -1.8233 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 M END $$$$ XEO01790 RW3 peptide M END $$$$ XEO01792 RW4 peptide -OEChem-04222010113D 64 70 0 0 0 0 0 0 0999 V2000 5.5059 -1.1087 1.7997 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -2.0776 -0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 -3.9192 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5914 0.8146 -1.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -1.5616 0.6784 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 0.2577 -1.3873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 2.7393 -0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 4.1383 0.9185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 3.6185 1.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 -0.0349 -0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1393 -1.2576 1.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9804 -2.2103 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 -3.2331 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 -2.6877 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -3.6787 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -1.2504 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -0.1711 -1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 0.1426 -1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -4.3958 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 0.6404 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0846 0.3538 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 -0.7723 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 1.9679 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 2.1814 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 1.0947 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 1.1558 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0243 -1.0565 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 0.8216 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 3.3145 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 0.8483 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1709 -0.2593 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.0490 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 1.3291 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -0.2020 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 3.8043 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.2976 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 1.0755 -1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 -0.7679 0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -1.2442 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -2.9168 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 -2.9900 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 -4.0540 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 -1.9024 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -2.8644 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 -4.5987 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 -2.9175 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -0.7438 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.8514 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 -4.6099 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -3.6673 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -5.3336 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 1.5014 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3317 2.0253 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -1.9186 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1673 1.4704 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9778 -0.5067 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 -0.3438 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 1.9310 -2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1216 4.4848 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 1.4770 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3642 4.4524 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 3.0238 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1622 -1.8215 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0319 -1.0788 1.0468 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 $$$$ XEO01802 (Z)-4-bromo-5-(bromomethylene)-3-ethyl-2(5H)-furanone -OEChem-04222010093D 17 17 0 0 0 0 0 0 0999 V2000 0.1649 -2.7590 -0.2210 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 0.3889 0.3022 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.1682 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 2.3353 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -0.0519 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -0.2312 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -0.9183 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 1.2787 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 -0.3400 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 -0.2000 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -0.6706 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -1.1322 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 0.6023 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -0.4707 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8722 -1.1968 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 0.5634 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -1.7275 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01804 (Z)-4-bromo-5-(bromomethylene)-3-methylfuran-2(5H)-one -OEChem-04222010083D 14 14 0 0 0 0 0 0 0999 V2000 0.2678 -2.8256 0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 0.6523 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 1.1810 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 2.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -0.1992 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -0.9800 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 -0.1623 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 1.1790 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8209 -0.4987 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -0.5287 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -0.0693 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0249 -1.5732 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 -0.0706 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -1.5632 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01807 (Z)-5-decylidenethiazolidine-2,4-dione -OEChem-04222010113D 38 38 0 0 0 0 0 0 0999 V2000 -3.2121 -0.2477 1.3758 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 -0.2191 -2.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6264 -2.4737 1.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 -1.5112 -0.6246 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 1.5023 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 0.1911 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 1.2651 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 0.3699 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 2.5733 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -0.9136 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 2.3799 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8002 -0.7414 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5924 -2.0368 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 1.5145 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 0.4007 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5499 -0.4452 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -1.6081 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 2.2002 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3286 1.9681 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -0.2761 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.5068 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 0.5457 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.8168 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 0.8527 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8825 1.0652 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 3.0394 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 3.2773 1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 -1.6263 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 -1.3730 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 2.0242 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 3.3652 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2374 -0.0145 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 -0.3216 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2044 -2.7768 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6447 -1.8551 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5399 -2.4631 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 1.8409 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6712 -2.2082 -1.1761 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-04222010113D 32 32 0 0 0 0 0 0 0999 V2000 2.0452 -0.4086 -1.3546 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 0.6400 2.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 -2.4623 -1.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -1.0261 0.7022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 0.7466 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 0.7378 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 2.1489 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -0.6862 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 2.2035 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -0.7025 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 1.6938 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8524 -2.1187 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 0.6044 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 0.1117 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -1.4823 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 0.1147 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 0.2935 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 1.3539 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 1.1889 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 2.7711 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7845 2.6123 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 -1.1298 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -1.3056 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 3.2511 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 1.6938 -1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8373 -0.2456 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -0.1046 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 2.2650 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3892 -2.5952 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6426 -2.7335 -0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9357 -2.1069 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -1.5148 1.3175 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 $$$$ XEO01829 5-Methylisatin -OEChem-04222010123D 24 25 0 0 0 0 0 0 0999 V2000 -4.6727 -1.3970 -0.0208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 3.0480 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 2.2949 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -2.0368 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 0.0602 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -0.3920 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2342 0.6834 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 1.8990 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 0.5486 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 1.4714 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.6814 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.7483 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 -1.8528 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1152 -0.8063 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -0.9691 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 -0.1218 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 1.4159 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -2.5630 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -2.8631 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 -1.1174 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -0.1150 0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 -1.8482 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 0.4973 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 0.4655 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 2 0 0 0 0 3 10 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END $$$$ XEO01831 3',5'-Dinitroacetophenone -OEChem-04222009563D 21 21 0 0 0 0 0 0 0999 V2000 -2.6824 -2.4714 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8064 3.4901 -0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2302 -2.8462 0.0005 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3824 3.3223 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 2.8000 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3488 -1.5971 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2317 -0.6097 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.3841 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -0.7947 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 -1.3975 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 0.7810 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2842 0.5962 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5432 -1.2383 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -0.3838 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -2.4808 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 1.4003 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 1.0662 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 0.2319 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8395 0.2318 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -1.0366 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M CHG 4 2 -1 3 -1 6 1 7 1 M END $$$$ XEO01832 1-(4-amino-2-hydroxyphenyl)ethan-1-one -OEChem-04222009583D 20 20 0 0 0 0 0 0 0999 V2000 0.6226 -2.1888 -0.2024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -0.7086 0.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 0.1336 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 0.1978 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -1.0149 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 1.3891 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 0.1551 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -1.0363 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 1.3677 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 0.2413 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 1.4641 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 2.3472 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 -1.9847 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 2.3022 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 2.1890 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2631 1.9166 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 1.1530 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 0.9971 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 -0.7451 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 -2.0262 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO01837 2-Amino-5-acetylpyridine -OEChem-04222010103D 18 18 0 0 0 0 0 0 0999 V2000 -2.7638 1.0657 -0.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -1.2002 -0.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 -0.0681 0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 0.0551 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 1.2251 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 0.0649 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 1.1839 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -1.1208 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 -0.0426 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -1.1631 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 2.1756 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 2.0927 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 -2.0702 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -1.7025 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -1.8171 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -0.8405 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 0.7673 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -0.9652 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO01838 1-(pyrazin-2-yl)ethan-1-one -OEChem-04222009473D 15 15 0 0 0 0 0 0 0999 V2000 -2.2928 1.2183 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -1.1883 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 1.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2457 0.0465 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 0.1218 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 1.1832 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -1.1533 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -1.2455 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 -0.1088 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 2.1833 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -1.7351 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -1.7392 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 -0.8905 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -2.2373 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -0.1556 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END $$$$ XEO01839 4-Acetylpyridine -OEChem-04222009453D 16 16 0 0 0 0 0 0 0999 V2000 -2.3477 -1.1828 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 0.0680 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 -0.0391 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 -0.0947 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.1894 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4587 -1.2140 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 1.1919 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 1.1886 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -1.1073 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 2.1394 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -2.1942 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 1.7728 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 1.7729 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 0.9385 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 2.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.9938 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO01860 Aseanostatin P5 -OEChem-04222009463D 47 46 0 1 0 0 0 0 0999 V2000 -8.5375 0.8555 0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6362 -1.0356 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 -1.0245 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5970 -0.4322 0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0149 -0.1615 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -0.8114 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 0.0240 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1002 -0.6150 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 0.2896 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 -0.3541 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 0.8798 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 0.5422 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -0.2637 1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9622 -0.1493 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2380 1.4506 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1675 0.7340 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4928 0.0714 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -2.0083 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -1.2064 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3343 -1.1670 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -0.0174 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 0.8290 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 -1.7950 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -0.9854 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 0.2503 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 0.9878 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 -0.8729 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -1.5557 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 1.2269 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0393 0.5538 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 -0.6052 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 -1.2988 0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6945 0.7003 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 1.6451 -0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5643 1.4828 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 0.7950 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8661 -0.0816 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 0.5736 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5179 -1.1710 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 -0.4282 -1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 -1.0845 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0068 0.7064 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3823 1.7959 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 2.3111 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 1.6595 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 0.9880 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4005 0.4273 0.1330 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-04222009553D 47 46 0 0 0 0 0 0 0999 V2000 8.5627 -0.9736 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6711 1.0125 -0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6259 0.8317 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3996 -0.0271 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 0.2411 0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 0.6498 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 1.1313 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5471 0.5738 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.2432 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0046 -0.7308 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 0.4546 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 -0.4619 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 0.1763 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0835 -0.5982 -1.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3696 -1.1498 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 -0.7630 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -0.1235 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 1.0360 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 1.8038 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -0.2699 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.9780 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 0.0030 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1061 -0.7123 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 1.5688 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 0.9513 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 2.0890 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2412 1.3722 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3075 1.3487 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4999 0.4143 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 -0.5837 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -1.1402 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2911 -1.5282 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 1.3710 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 0.7506 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5746 -1.3861 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -0.7503 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1362 1.0807 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 0.5069 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4913 -1.5107 -2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7268 0.2383 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 -0.4397 -2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1363 -0.3990 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6916 -2.1008 0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3250 -1.2816 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 -1.0356 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 -1.6723 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4242 -0.5645 -0.1413 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-04222010113D 78 81 0 1 0 0 0 0 0999 V2000 1.5723 5.0585 -2.5288 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 6.5680 -1.9719 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 1.0275 2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 0.8480 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6586 -3.9718 0.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1955 -0.9782 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -4.2590 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -0.1556 2.8371 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 -0.5481 -0.5048 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0202 -1.2994 -0.0049 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9944 -0.4840 0.9275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7632 -1.6435 -1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0268 0.1142 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 0.1803 2.0622 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7188 -2.0401 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 0.9743 1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 0.5485 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -3.0308 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -2.3739 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 0.5481 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9929 -1.4622 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6389 -1.1294 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -2.4516 -3.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -2.2463 -1.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -2.6004 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 -2.0597 0.9265 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3303 -3.7017 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 -3.2444 1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9215 -0.0887 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 0.9748 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0408 1.8260 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 2.5750 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 3.3895 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 4.1002 -0.9854 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1137 5.0971 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 5.9386 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -2.1006 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 -2.4005 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1976 0.7544 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 -0.6632 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7842 -0.6134 2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -1.3319 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5825 -2.6056 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 1.3671 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 1.8637 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 0.1622 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 1.0025 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 1.3682 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 -3.4793 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 -3.8536 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2528 0.1547 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 1.4803 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 -1.0082 2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4651 -2.3328 2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -1.8369 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9926 -0.3766 -0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 -0.6090 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4034 1.3675 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -1.9920 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -2.9917 -4.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 -2.7708 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5223 1.4949 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 -1.7909 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 -2.9566 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 -3.9208 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 0.4818 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 1.6135 2.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.1888 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 2.5470 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 3.2254 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.8659 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6144 4.1123 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 2.7155 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 3.3631 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 5.7452 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 4.5748 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 5.3332 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 6.7690 0.3715 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 3 14 1 0 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 6 26 1 0 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 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 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 $$$$ XEO01879 1-methanesulfonyl-4-methylbenzene -OEChem-04222009463D 21 21 0 0 0 0 0 0 0999 V2000 2.1345 -0.0021 -0.1197 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5638 -1.2642 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 1.2547 -0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 -0.0003 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 1.2081 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -1.2077 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 0.0018 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 1.2092 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -1.2067 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 0.0044 1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 0.0027 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 2.1598 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -2.1607 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 2.1572 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.1539 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -0.8901 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -0.0009 1.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 0.9076 2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -0.8741 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 0.8866 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 -0.0037 -0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ XEO01894 2-(2-Thienylsulfonyl)ethanethioamide -OEChem-04222010013D 19 19 0 0 0 0 0 0 0999 V2000 -0.3651 0.1262 -0.6581 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -1.3803 -0.0594 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 1.1934 0.4743 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 1.4276 -1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -1.0820 -1.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 -1.4185 0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 -0.0412 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 0.1561 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 1.1712 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7472 -0.1448 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 0.6815 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5442 -0.6893 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 0.8248 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 -0.9491 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 2.2155 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2919 1.3030 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 -1.3181 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -2.2322 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 -1.5916 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 M END $$$$ XEO01914 2(5H)-furanone -OEChem-04222009443D 10 10 0 0 0 0 0 0 0999 V2000 -0.0083 1.1345 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 -0.0173 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 0.7569 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -0.7159 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 0.0100 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 1.1573 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 1.1568 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 -1.3463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -2.1905 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ XEO01918 2,3,4,5,6-Pentafluoro-L-phenylalanine -OEChem-04222010003D 23 23 0 1 0 0 0 0 0999 V2000 0.5435 2.6630 0.1760 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -1.8971 0.9264 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -2.6139 0.1936 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 1.9349 -0.5546 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -0.7018 -0.5474 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -1.1693 -1.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 -1.0600 -0.0662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 1.6521 0.1153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 0.7877 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 0.8258 -0.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0153 0.3872 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 1.3679 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -0.9525 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 -1.3222 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 0.9983 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 -0.5534 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5501 -0.3468 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 0.1080 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 1.7743 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 1.2566 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 2.6050 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.3163 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 -2.0535 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 M END $$$$ XEO01919 2,3-Dehydrosilybin -OEChem-04222010053D 55 59 0 1 0 0 0 0 0999 V2000 2.0690 -0.2230 0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -2.6085 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 -2.9887 -2.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.1253 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 3.0965 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 2.8381 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8442 -1.9370 2.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -0.8558 2.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3653 0.6432 1.6802 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7237 2.8971 -2.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -0.9321 0.3953 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4627 -1.6279 -0.9682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4094 0.0772 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 -2.3785 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -0.9611 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -2.1225 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -0.5000 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3772 -1.2197 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 1.1359 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -2.8502 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 -0.0523 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 -2.3966 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -0.7394 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 2.0658 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 0.8774 2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4199 1.9364 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -1.1001 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 0.3442 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 0.6418 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 -0.5622 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5565 0.9014 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 1.5006 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2500 2.0589 -1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 1.7596 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 3.1564 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -1.6874 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -0.9216 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -3.1760 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 -1.7220 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3904 0.4140 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 1.1968 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 -3.7634 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0347 -0.8724 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -2.9693 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 0.7647 2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -2.2815 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 1.7353 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0283 2.1988 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 2.5895 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -2.2143 1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 4.0346 -2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 3.3090 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 2.2853 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2023 1.1273 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6174 3.1902 -2.2011 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 $$$$ XEO01920 2,3-dihydroxybenzoic acid -OEChem-04222009293D 17 17 0 0 0 0 0 0 0999 V2000 -0.0719 -2.0399 -0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 -1.2765 -0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 0.8387 -0.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 -1.1808 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 0.2512 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -0.7189 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -0.3400 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 1.6002 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 1.0091 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.9791 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -0.1222 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 2.3785 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 1.3111 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 3.0292 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -2.1535 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -2.1544 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7415 0.5791 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01921 2,4,5-Trifluorophenylalanine -OEChem-04222010003D 23 23 0 1 0 0 0 0 0999 V2000 0.3874 2.7343 -0.1901 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -2.2835 0.4863 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -0.2957 -0.5766 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9026 -1.5945 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5984 -1.4903 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 1.2463 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 0.7673 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 0.5244 -0.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1173 0.4839 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 1.5020 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -0.7913 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -0.9428 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -1.0558 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 1.2374 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -0.0415 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 0.1608 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 1.8100 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.8789 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -1.5879 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 2.2465 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 0.9855 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 2.0272 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 -2.5379 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO01922 2,4-Difluorophenylalanine -OEChem-04222010003D 23 23 0 1 0 0 0 0 0999 V2000 0.8346 2.4776 -0.3417 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -0.9338 -0.4044 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -1.6591 -1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 -1.2588 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.4335 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 0.7935 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 0.5666 -0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3163 0.3311 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 1.2172 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6864 -0.9722 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 -0.8597 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 0.7876 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 -1.4018 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 -0.5219 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 0.2893 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 1.8602 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 0.8011 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -1.6646 1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 2.4091 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 1.2856 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 1.4726 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -2.4210 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -2.5749 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01923 2,4-Dimethylphenylalanine -OEChem-04222010003D 29 29 0 1 0 0 0 0 0999 V2000 -1.8731 -1.6651 -1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 -1.2939 0.3169 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 1.4048 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 0.7813 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 0.3366 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 0.5519 -0.2623 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1928 1.2215 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 -0.9696 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 0.7896 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -0.5218 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -1.4015 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 2.6301 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 -0.8797 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -0.9839 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 0.2453 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 1.8352 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 0.7953 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -1.6637 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 1.4711 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -2.4262 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 3.2014 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5813 3.1417 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 2.6684 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 2.3836 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 1.2467 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -1.3478 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9686 -0.1708 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 -1.7918 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -2.5845 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO01928 2-amino-3-(3-chlorophenyl)propanoic acid -OEChem-04222009523D 23 23 0 1 0 0 0 0 0999 V2000 -3.0489 2.2788 0.3673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 1.4392 -1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 1.4358 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -1.3180 0.0985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 -0.9468 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 -0.6431 -0.2144 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4253 -0.7204 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 0.5273 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -1.7657 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 0.8400 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 0.7361 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -1.5570 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 -0.3061 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1909 -0.3477 1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 -1.9940 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -0.9999 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 1.3362 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -2.7423 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 -0.9957 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 -1.0811 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 -2.3684 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0532 -0.1582 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 2.3994 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01929 2-amino-3-(3-nitrophenyl)propanoic acid -OEChem-04222009563D 25 25 0 1 0 0 0 0 0999 V2000 -1.6033 -1.0190 -1.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 -2.0437 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -0.9645 -0.2366 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3413 -2.1467 0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 0.3328 0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 -1.0854 0.2007 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6959 0.8911 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 0.3933 -0.0667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2871 1.0047 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 -0.0839 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1406 2.1969 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 0.0217 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 -1.0146 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 2.3025 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 1.2148 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 1.8699 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 0.2231 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 1.0603 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -1.0022 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 3.0492 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 3.2314 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 0.0799 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 1.2591 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3254 1.3338 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 -1.9304 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 3 -1 6 1 M END $$$$ XEO01931 Alliin -OEChem-04222009543D 22 21 0 1 0 0 0 0 0999 V2000 0.8311 0.3413 0.1507 S 0 0 2 0 0 0 0 0 0 0 0 0 1.1307 0.4302 1.6134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.7367 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 0.5380 -1.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 -1.7127 0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -1.0008 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -0.6141 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1955 -0.5430 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 0.5805 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4272 0.3009 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5786 -0.0572 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 -1.8919 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4456 -1.2118 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 -0.3902 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -0.7683 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 -1.4887 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 -1.9272 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -1.4368 0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 1.2514 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 2.5223 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 0.5951 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6792 -0.9983 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ XEO01932 2-amino-5-methoxy-5-oxopentanoic acid -OEChem-04222009523D 22 21 0 1 0 0 0 0 0999 V2000 2.9497 0.5880 0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -1.5048 -0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 0.6106 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -1.3691 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 1.7248 -0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4743 -0.2752 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 0.2655 -0.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9681 0.1968 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 -0.1525 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -0.3089 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.2248 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -1.3725 1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.0251 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -0.1379 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 -0.1663 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 1.2916 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 2.1289 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 2.0449 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -1.7735 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.7074 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 1.0207 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 0.1271 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ XEO01933 6-Fluoroanthranilic acid -OEChem-04222009593D 17 17 0 0 0 0 0 0 0999 V2000 0.3462 -2.3312 -0.1554 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -1.0154 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3896 1.0139 -0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 2.4727 0.1338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 0.0387 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 1.2043 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -1.2038 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 1.1273 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -1.2808 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -0.1153 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 0.0897 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 2.0275 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -2.2483 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 -0.1754 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 3.3060 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 2.5594 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 -0.9735 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO01937 2-bromodecanoic acid -OEChem-04222009533D 32 31 0 1 0 0 0 0 0999 V2000 -4.7607 1.7054 -0.0482 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -1.9190 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2004 -0.9980 1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -0.1356 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 0.7478 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 0.5229 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 0.1269 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 -0.3580 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.0135 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 0.3070 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 0.4557 -0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8147 -0.6048 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -0.8638 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -0.3815 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -1.0835 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.9497 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 1.7161 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 1.4686 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 0.7739 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -0.0670 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -0.8441 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -0.6242 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 -1.2965 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 1.1663 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 2.0044 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 1.2430 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 0.5618 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 0.3768 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 -0.1118 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 -1.5383 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8371 -0.8521 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6561 -2.7726 -0.2763 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 $$$$ XEO01938 2-bromohexanoic acid -OEChem-04222009453D 20 19 0 1 0 0 0 0 0999 V2000 2.4592 -1.8544 -0.1004 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 1.8231 -0.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 0.9146 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 -0.0407 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -1.0182 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -0.5131 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -0.5477 -0.5308 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8916 0.4647 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 0.7717 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 0.1117 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 0.9358 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -1.1365 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -2.0060 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 -1.4799 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -0.6778 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 -0.5006 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 1.4321 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 0.0763 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0244 0.6266 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 2.6801 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ XEO01939 2-bromooctanoic acid -OEChem-04222009593D 26 25 0 1 0 0 0 0 0999 V2000 -3.6269 -1.7377 0.0349 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 1.8760 0.7255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 0.9813 -1.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 -0.7258 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.1676 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 0.2112 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -1.0410 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 -0.3098 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1853 -0.4972 0.5225 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4077 0.5782 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 0.8324 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 -1.6907 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -0.9231 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 0.0081 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2212 0.8147 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 1.1949 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9505 0.3609 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.1616 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6925 -2.0442 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -0.4104 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 -1.3135 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -0.4388 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 0.6668 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 0.1577 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2811 1.5826 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 2.7349 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END $$$$ XEO01940 2C-4 peptide -OEChem-04222010123D 40 42 0 0 0 0 0 0 0999 V2000 2.0894 3.4340 1.0741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 1.6824 -2.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7835 -1.4662 -0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3428 -0.0527 0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7929 -1.0790 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -2.4284 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 1.1113 -1.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 0.7457 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 0.5393 -0.5605 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5524 -1.2496 1.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -0.0983 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 -0.6733 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8989 0.3123 -0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 -0.8714 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 0.9741 -1.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -0.3603 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 0.8533 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 -0.2563 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -1.4304 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.1835 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 2.0359 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 0.9993 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.1089 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9841 -0.2634 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4706 -1.3405 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1398 -0.8987 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7166 -2.1443 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -1.6540 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.8271 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 1.5898 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -1.1984 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8727 -2.2268 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 1.1021 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 3.0233 1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1865 -0.6114 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8938 -0.7701 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0374 -1.9470 0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 -2.9974 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6804 -2.4370 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7223 -1.7837 0.0964 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 $$$$ XEO01944 2-Hexylmaleic anhydride -OEChem-04222010093D 27 27 0 0 0 0 0 0 0999 V2000 3.1643 0.8932 0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 2.0781 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -0.8861 0.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -0.4683 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 -0.1280 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 0.0246 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -0.5778 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9761 -0.2879 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -0.3126 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 0.2301 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -1.1773 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 1.0317 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -0.4198 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -1.5531 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 -0.0077 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 0.9547 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -0.6007 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -0.4468 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 1.1071 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -0.0697 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -1.6507 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 -1.3707 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 0.1677 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0516 -0.0054 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9934 1.3163 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9830 -0.2288 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -2.2508 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 M END $$$$ XEO01947 Dihydroeugenol -OEChem-04222009463D 26 26 0 0 0 0 0 0 0999 V2000 -2.2430 1.4203 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -1.1118 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -0.0646 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -0.3382 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 0.4205 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 0.6771 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 -1.6091 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3318 0.4212 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 0.6646 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -1.8649 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -0.8498 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 2.2348 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -0.9714 -1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 0.6823 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 1.3477 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -0.3204 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 1.6700 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -2.4080 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -0.2538 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 1.4274 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 1.0100 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -2.8594 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -2.0410 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 2.7572 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 1.6297 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 2.9782 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 11 2 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END $$$$ XEO01949 2-Methoxy-D-Phenylalanine -OEChem-04222010083D 27 27 0 1 0 0 0 0 0999 V2000 -0.8061 1.9059 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.2571 -1.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 -1.2187 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 0.8667 1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 -0.0500 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 0.5637 0.3587 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4606 -0.3873 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 0.6100 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -1.7047 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -0.3918 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.2814 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 -2.0332 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8999 -1.0402 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 2.8555 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 0.6421 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -0.9535 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 1.5004 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -2.4888 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 0.9979 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 1.5149 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 1.3483 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -3.0623 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -1.2973 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 3.8316 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 2.9411 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 2.6441 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 -0.8895 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO01950 2-Methoxyhydroquinone -OEChem-04222009513D 18 18 0 0 0 0 0 0 0999 V2000 2.0331 -0.6880 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 2.0644 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 -1.3565 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 -0.1695 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 1.2111 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -1.0323 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -0.5146 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 1.7289 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 -2.1096 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -2.1130 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 2.8022 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 1.2751 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -2.5496 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -2.5490 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 -2.3451 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.9797 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 -2.2755 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO01952 2-oxindole -OEChem-04222009563D 17 18 0 0 0 0 0 0 0999 V2000 3.3159 -0.0788 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 -1.1068 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 0.7289 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 1.2541 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1163 -0.6634 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 -0.0304 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -1.4280 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5225 0.6603 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -0.7468 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 1.8286 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.8286 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -2.0847 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 2.4947 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -2.5113 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 1.1687 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -1.3075 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO01953 3-(1-Naphthyl)-D-Alanine -OEChem-04222010073D 29 30 0 1 0 0 0 0 0999 V2000 -2.6805 -0.9980 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 -0.2228 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 2.1611 -0.1961 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 0.5635 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -0.3171 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 0.2076 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 0.9685 0.1439 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1693 -0.6784 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 -1.6954 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 1.5920 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 -2.0630 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -2.5667 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 -0.1541 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -0.1166 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 2.0954 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 1.2241 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 1.4407 -1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 0.0369 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 1.2008 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 -2.1083 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 2.3224 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -2.7625 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -3.6396 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 -0.8165 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 3.1683 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 2.9257 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4648 2.4702 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 1.6168 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -1.7056 1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01954 3-(2-Furyl)-D-alanine -OEChem-04222010073D 20 20 0 1 0 0 0 0 0999 V2000 -1.8738 -0.7673 -0.8615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 1.8445 0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 0.6993 -1.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -1.3755 0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2769 -1.3161 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -0.5355 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0022 -0.5137 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 0.4175 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.7028 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 0.7965 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 0.0475 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 -2.2262 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -1.6336 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 -0.2435 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 0.7948 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -2.2263 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -0.8939 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 1.5239 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -0.0197 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 2.6406 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01956 3-(2-Naphthyl)alanine -OEChem-04222009553D 29 30 0 1 0 0 0 0 0999 V2000 -2.1829 -1.5660 -1.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 -1.7016 0.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 0.9969 -0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 0.9205 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 0.8627 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 0.4845 -0.2675 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5278 -0.3763 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 -0.3062 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 0.7550 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 1.9752 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 1.9232 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 -1.5445 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 0.6848 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0742 -1.0274 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 -1.5966 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 -0.4841 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 0.3111 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 1.9511 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 0.8684 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 -1.1712 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 2.8906 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 2.8046 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8173 -2.4264 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 1.5423 -1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 2.0160 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 0.7075 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -2.5063 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 -0.5253 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -2.5407 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01957 3-(2-Naphthyl)-D-alanine -OEChem-04222010003D 29 30 0 1 0 0 0 0 0999 V2000 2.1402 -1.5699 -1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8965 -1.7037 0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3047 0.9965 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 0.9164 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 0.8610 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 0.4840 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5248 -0.3767 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 -0.3083 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 0.7573 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 1.9763 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 1.9261 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2757 -1.5453 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 0.6892 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -1.0275 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -1.5953 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2424 -0.4801 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 1.9458 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 0.3037 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 0.8736 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -1.1751 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 2.8923 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 2.8095 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 -2.4291 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 1.5487 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 2.0138 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 0.7759 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.5053 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2933 -0.5197 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -2.5473 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO01959 3-(2-Thienyl)alanine -OEChem-04222009523D 20 20 0 1 0 0 0 0 0999 V2000 1.7349 -0.0989 1.4823 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -1.5871 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.2483 0.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 1.3419 -0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.2693 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 0.6621 -0.4042 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9159 0.6215 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 0.5390 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7558 -0.8037 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8141 -0.1471 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 -0.5487 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 1.1971 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 2.3409 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 0.7736 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 0.9418 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0456 1.2325 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5715 0.9155 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -0.3361 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -1.0847 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1881 -2.5415 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01960 3-(2-Thienyl)-D-alanine -OEChem-04222010073D 20 20 0 1 0 0 0 0 0999 V2000 -2.3994 1.3399 -0.0725 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -1.5492 -0.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 -0.8270 1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 1.7001 -0.4317 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 1.1001 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 0.6816 -0.4228 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0307 0.3973 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -0.9402 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -0.6151 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 -1.2188 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3569 -0.0687 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 2.1865 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5652 0.8956 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 0.5789 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -1.7021 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 1.8715 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 2.5858 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -2.2123 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4073 0.0118 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -2.4018 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO01961 3-(3-fluorophenyl)-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxothiazolidin-4-one -OEChem-04222010013D 39 41 0 0 0 0 0 0 0999 V2000 0.1449 0.5356 1.3861 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 0.7751 2.8698 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -1.3046 1.4029 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -1.3841 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.0999 -2.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 1.1879 0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 0.1938 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 0.3521 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 -0.0122 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 0.5881 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4439 0.1363 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 0.3831 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 0.4530 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 -0.5054 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 -0.3083 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 1.8788 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 -0.5699 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 0.3484 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 0.9824 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 2.0759 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -0.7687 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 0.1496 -1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4678 -0.4092 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 -1.5966 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7325 -3.0812 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 0.2502 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -1.5159 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 2.7414 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -0.9868 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 0.8522 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 3.0867 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0013 0.4447 -2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5171 -0.5606 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 -1.0893 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3562 -1.2090 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6595 -3.2799 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9130 -3.6180 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8224 -3.4917 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 2.1416 0.6788 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 $$$$ XEO01962 3-(3-Pyridinyl)alanine -OEChem-04222009563D 22 22 0 1 0 0 0 0 0999 V2000 1.3031 1.3756 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 1.3209 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -1.4039 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -0.7404 -0.7198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -1.1420 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -0.7629 -0.2927 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6822 -0.5440 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 0.6922 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 0.7353 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5778 -1.2204 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 1.2194 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 0.4703 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -2.2351 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 -0.8300 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -1.0845 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 1.2558 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 -1.2189 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -2.4156 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -2.1924 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 2.1858 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1072 0.8369 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 2.3408 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO01966 3-(pyridin-3-yl)-5-(3-ethoxy-4-hydroxybenzylidene)-2-thioxothiazolidin-4-one -OEChem-04222010123D 38 40 0 0 0 0 0 0 0999 V2000 -0.2086 -0.3028 1.3520 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -1.7436 2.5251 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -1.0285 -0.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 1.2304 -1.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 0.9804 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -0.0888 0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 -0.7652 -1.4578 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 0.5356 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 1.0499 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.6039 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 1.0775 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -0.1339 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 0.0147 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -0.0125 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -0.6964 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 2.0579 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 0.9955 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 2.0306 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8747 0.3801 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4575 -0.6910 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -2.3522 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 0.3222 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6298 -0.2553 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 -3.2084 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 1.5955 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 -0.7668 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 2.8719 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 2.8222 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 0.8425 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -1.1152 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 -2.3546 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -2.7610 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9655 0.7198 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6800 -0.3240 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 -4.2359 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 -2.8012 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -3.2209 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2617 1.7544 1.3594 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 $$$$ XEO01967 3-(Trifluoromethyl)phenylalanine -OEChem-04222010013D 26 26 0 1 0 0 0 0 0999 V2000 3.9598 -0.5526 -0.3724 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 -1.3085 1.3996 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3398 -1.9897 -0.5690 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 -1.5121 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -1.9967 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2192 0.6075 0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 0.8707 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 1.0774 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 0.3360 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4360 0.0377 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 0.2283 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 2.3024 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 1.4561 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.4930 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -1.1690 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.8805 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 0.1986 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 1.8341 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 0.8150 -1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 -0.9185 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 3.1149 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 1.6238 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 3.4487 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 1.6142 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 0.2260 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -2.4847 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO01972 3,4-Dichloro-2-(1,3-dichloropropan-2-yloxy)-2H-furan-5-one -OEChem-04222010133D 20 20 0 1 0 0 0 0 0999 V2000 3.2267 2.0798 0.3744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -2.6542 0.9661 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8603 2.6452 0.2883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 0.9475 0.7805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 0.0027 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -1.1324 -0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -1.8925 -0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 -0.3234 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 0.1173 -0.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7615 0.9747 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -1.1454 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 1.0085 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3442 0.3768 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 -1.0047 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -0.9454 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 0.4670 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 1.5361 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 0.7615 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -1.4157 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -0.6154 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END $$$$ XEO01973 3,5-Diiodotyrosine -OEChem-04222009433D 24 24 0 1 0 0 0 0 0999 V2000 2.1564 3.2397 -0.3367 I 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -2.6467 0.6656 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 1.1692 1.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 0.5593 0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 1.0910 -0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6302 -1.6305 -0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 -0.8230 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -0.8296 0.1562 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0701 -0.4531 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -1.4523 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3124 0.8780 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 0.5642 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6143 1.2195 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -1.1108 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 0.2251 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 -0.1393 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -1.8149 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 -1.2650 1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -2.4891 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 1.6428 -0.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -2.5918 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -1.2908 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 2.0633 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 1.5246 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 M END $$$$ XEO01975 3,5-dimethylaniline -OEChem-04222009423D 20 20 0 0 0 0 0 0 0999 V2000 -0.0133 -2.8144 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.6829 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2047 0.6940 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 1.3859 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -1.4038 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -0.7120 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -0.7008 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 1.4230 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4931 1.4452 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 2.4734 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -1.2601 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -1.2402 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 1.6153 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.8521 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 2.3804 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 0.8875 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8225 1.6270 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 2.4087 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -3.3164 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -3.3248 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO01976 Allicin -OEChem-04222009503D 19 18 0 1 0 0 0 0 0999 V2000 -0.8750 1.0804 -0.4884 S 0 0 2 0 0 0 0 0 0 0 0 0 0.4632 -0.1567 0.4690 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 2.3775 0.1935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 0.4827 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 0.4238 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8233 -0.8123 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -0.3641 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -1.9506 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -1.0807 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 1.2342 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 0.4123 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0158 0.3425 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 1.4800 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -0.8206 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -0.3273 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -2.8586 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8716 -1.9981 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -1.6205 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9469 -1.1428 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO01986 3-Chlorotyrosine -OEChem-04222009543D 24 24 0 1 0 0 0 0 0999 V2000 2.6776 2.3286 -0.5375 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 1.4230 1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -0.0922 0.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 1.4157 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 -1.3409 -0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -0.9438 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3203 -0.6566 0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 -0.7076 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 0.5463 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -1.7506 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 0.8231 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9892 0.7639 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1624 -1.5332 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -0.2759 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 -0.3406 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -1.9895 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9449 -1.0168 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 1.3525 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -2.7322 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9856 -1.0160 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 -1.1150 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -2.3475 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 2.3809 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 0.8303 0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01987 3-fluoroaniline -OEChem-04222009433D 14 14 0 0 0 0 0 0 0999 V2000 -2.3578 1.0617 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 1.0145 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 0.3304 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 1.0486 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 -1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 -1.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -1.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 2.1355 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -1.6353 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 -2.8265 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -1.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 0.4944 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 2.0257 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END $$$$ XEO01990 3-hexyl-4-bromo-5-methylene-2(5H)-furanone -OEChem-04222010113D 29 29 0 0 0 0 0 0 0999 V2000 1.8089 2.6737 -0.4031 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -1.0900 0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -2.4740 -0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -0.0158 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 0.0005 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 0.0703 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -0.0550 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1474 0.0834 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -0.1079 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 0.2029 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 0.8661 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -1.3553 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 0.2952 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 0.9058 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 0.8282 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.9338 -1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 0.9068 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -0.8517 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -0.7814 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6064 0.9804 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 0.8102 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -0.9336 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 -0.8355 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 0.9238 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 1.1298 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 -0.6390 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 0.2090 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 0.3261 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 1.9825 0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END $$$$ XEO01992 3-Hydroxyphenylalanine -OEChem-04222010073D 24 24 0 1 0 0 0 0 0999 V2000 -1.5980 -1.4745 -1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -2.0561 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 -1.3402 0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 1.3878 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 0.9713 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 0.6740 -0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4625 0.6934 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 -0.5666 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 1.7042 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 -0.8021 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -0.8232 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4956 1.4478 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.1840 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 0.3954 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 2.0263 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 0.9990 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -1.3534 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 2.6905 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 2.3918 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 1.1549 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 2.2317 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -0.0030 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -2.4239 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -2.0555 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO01993 3-Hydroxytyrosine -OEChem-04222009303D 25 25 0 1 0 0 0 0 0999 V2000 2.5148 2.0515 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 1.4399 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 0.0288 0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5143 1.3722 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5547 -1.3792 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3103 -0.9622 -0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2986 -0.6682 0.2656 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1250 -0.6933 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 0.5659 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -1.7120 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 0.8141 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6377 0.8076 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -1.4640 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -0.2010 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -0.3817 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 -2.0158 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -1.0020 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 1.3537 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4507 -2.6978 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -2.2587 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 -1.0795 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -1.1499 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 2.6238 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 2.3959 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 0.9529 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO01994 3-Indoleacetonitrile -OEChem-04222009563D 20 21 0 0 0 0 0 0 0999 V2000 -0.5341 2.0313 0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.9911 1.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -0.1263 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 0.5275 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 0.8394 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 1.8529 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 -1.4512 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 -0.0938 -0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5542 0.5453 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1026 -1.7600 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 -0.7755 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -0.5984 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4544 2.6858 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 2.9104 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -2.2313 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 0.6362 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -0.9154 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 1.3110 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 -2.7802 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 -1.0376 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 12 3 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO01995 3-Iodotyrosine -OEChem-04222009573D 24 24 0 1 0 0 0 0 0999 V2000 2.8554 -2.5963 0.5497 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -1.4479 -1.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 0.2112 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -1.4385 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6194 1.2975 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 0.9326 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 0.6424 -0.2266 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0891 0.7258 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -0.5198 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 1.7888 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -0.8416 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 -0.7078 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 1.6008 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 0.3526 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 0.3122 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 1.9714 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 1.0204 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -1.3369 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 2.7638 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 2.3062 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 1.0146 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 2.4368 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -2.4029 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 1.0583 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO02000 3-Methoxy-D-Phenylalanine -OEChem-04222010083D 27 27 0 1 0 0 0 0 0999 V2000 2.9377 1.4678 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 1.3429 -1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 1.6069 0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 -1.1106 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -0.9242 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 -0.6139 -0.1509 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1982 -0.9001 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 0.2873 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -2.0662 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2241 0.3094 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 0.8790 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -2.0442 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -0.8566 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2808 2.6224 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -1.9194 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -0.2239 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -1.0978 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4084 1.1609 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 -2.9951 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5224 -2.1170 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2361 -0.9737 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 -2.9516 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -0.8457 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 2.3105 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 2.4949 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4164 2.9038 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 3.4517 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END $$$$ XEO02001 3-Methyl-D-phenylalanine -OEChem-04222010073D 26 26 0 1 0 0 0 0 0999 V2000 1.5447 1.4846 1.1625 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 1.3669 -0.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 -1.3642 -0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 -0.9630 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -0.6644 0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4471 -0.7040 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 0.5517 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1649 -1.7282 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 0.7903 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -1.4898 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -0.2306 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 0.8142 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 2.1364 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0354 -2.0147 -1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -0.3770 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -1.0029 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 1.3456 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -2.7112 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0466 -2.2843 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -0.0569 0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 -2.3677 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9227 -1.2287 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 2.6131 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 2.0669 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 2.7798 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 2.4417 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO02002 3-Nitro-D-tyrosine -OEChem-04222010003D 26 26 0 1 0 0 0 0 0999 V2000 -3.5666 -1.0537 0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 1.3657 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 1.7139 -0.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9419 2.4447 -0.6511 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6799 1.3512 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 -0.9857 -0.1449 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 1.3907 -0.2371 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8346 -0.8833 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -0.5465 0.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3876 -0.9221 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 0.2365 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 -2.1155 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 0.2006 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -2.1514 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 -0.9933 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 0.9481 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 -1.8645 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -0.1679 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 -1.0525 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1518 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 -3.0217 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 -3.0885 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 -1.9910 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -0.8322 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -1.9618 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 2.3343 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 4 -1 7 1 M END $$$$ XEO02003 3-Nitrophenylalanine -OEChem-04222010003D 25 25 0 1 0 0 0 0 0999 V2000 -1.7204 -1.4593 -1.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -1.8594 0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 -1.0093 -0.2595 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3784 -2.2008 0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 0.8012 0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.1245 0.1506 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6275 0.8841 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 0.4369 -0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2003 0.9970 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -0.1068 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 2.2021 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 -0.0024 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 -1.0695 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 2.3064 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 1.2042 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 0.1989 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 1.8649 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 0.9178 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -1.0349 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4104 3.0651 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 3.2459 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0343 1.8138 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 0.4189 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 1.3223 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -2.4317 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 3 -1 6 1 M END $$$$ XEO02015 4-Amino-D-phenylalanine -OEChem-04222010003D 25 25 0 1 0 0 0 0 0999 V2000 -1.7331 1.6375 -0.9569 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 1.1663 0.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -1.4920 -0.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 0.6356 -0.4013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 -1.0155 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -0.6544 -0.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3525 -0.5770 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -1.4431 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 0.6819 0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.7869 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -1.0386 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 1.0863 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 0.2261 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -2.1024 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 -0.5822 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 -0.8208 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -2.4287 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 1.3580 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -1.7177 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4079 2.0741 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -2.4743 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8732 -1.3069 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 0.0120 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 1.5520 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 2.5681 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO02016 4-Benzoylphenylalanine -OEChem-04222010073D 35 36 0 1 0 0 0 0 0999 V2000 -2.9707 2.0731 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -2.3063 -0.6773 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 1.4536 -1.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 0.2346 1.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 -1.0268 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -1.0873 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 0.3558 0.7166 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4007 -0.7773 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 -1.4504 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -1.1962 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 -0.8324 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 -1.5052 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -1.2538 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 1.3239 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -0.0750 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 1.1052 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -0.2179 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 2.2056 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 0.8825 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 2.0943 0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9477 -1.3265 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 -1.7940 0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 0.7990 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -0.4953 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -1.6900 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -0.5902 -2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 -1.7895 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2638 -0.3727 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9291 -0.2287 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.2302 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9266 -1.1502 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 3.1493 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 0.7963 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 2.9511 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 2.7044 -1.3614 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 4 7 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 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 $$$$ XEO02026 4-bromoaniline -OEChem-04222009423D 14 14 0 0 0 0 0 0 0999 V2000 -3.2248 0.0003 -0.0009 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 0.0003 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -1.2081 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.2078 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 -1.2080 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 1.2079 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 0.0000 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 -2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 2.1557 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -2.1579 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 2.1580 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -0.8751 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 0.8759 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO02027 4-Bromo-D-phenylalanine -OEChem-04222009593D 23 23 0 1 0 0 0 0 0999 V2000 -4.6896 0.7024 0.4430 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 1.6621 0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 1.1999 -0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.4541 0.2722 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -1.0193 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -0.6318 0.3681 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3059 -0.5970 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -1.4672 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 0.6515 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 0.8147 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4577 -1.0780 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.0407 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 0.1760 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 -2.1081 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4327 -0.5925 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 -0.7929 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -2.4446 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 1.3307 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -2.4389 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -1.2513 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1137 -1.7635 1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 2.0208 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0247 2.5958 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO02029 4-chloro-7-(trifluoromethyl)quinoline -OEChem-04222009513D 20 21 0 0 0 0 0 0 0999 V2000 3.4807 -2.1417 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -1.1350 0.0007 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 0.7339 1.0859 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 0.7324 -1.0942 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 1.9275 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2807 -0.4697 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.8336 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -0.1440 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 0.9689 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -1.5893 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 -1.4248 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -0.6066 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 0.0440 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 0.5188 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8676 1.7521 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 1.9667 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -2.6062 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 -2.3052 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5696 0.4516 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 2.6672 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 M END $$$$ XEO02030 4-chloroaniline -OEChem-04222009423D 14 14 0 0 0 0 0 0 0999 V2000 -3.0769 0.0000 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -2.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 2.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -2.1568 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 2.1568 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.8755 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 0.8756 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO02032 4-Ethylcatechol -OEChem-04222009513D 20 20 0 0 0 0 0 0 0999 V2000 -1.8958 1.8979 0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -0.6828 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 -0.0718 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 0.1428 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 1.0223 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -1.3668 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 0.8214 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 0.2783 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -1.5677 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -0.4735 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 -0.6882 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 1.0411 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 2.0343 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -2.2274 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.1287 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 0.4343 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -0.6230 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0869 -2.5819 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 1.5745 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 -1.6395 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO02033 4-Ethylguaiacol -OEChem-04222009493D 23 23 0 0 0 0 0 0 0999 V2000 2.0562 -1.2312 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 1.4993 0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3282 0.1015 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 -0.3960 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.8030 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 1.4713 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -0.3376 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 1.0324 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 -0.6603 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 1.9368 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -2.6132 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 0.3306 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7073 -1.3153 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5203 -1.8556 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 2.1861 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 3.0066 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -1.4163 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 -1.0219 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 0.2516 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -2.8496 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0737 -2.9393 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -3.1783 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 2.4707 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 M END $$$$ XEO02036 4-fluoroindole -OEChem-04222010013D 16 17 0 0 0 0 0 0 0999 V2000 -1.5176 -2.1460 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 0.8762 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -0.5269 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4489 -1.2800 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -0.8649 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 1.8552 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -0.3896 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 0.1574 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 1.4958 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 -2.3575 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 1.7272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 2.8976 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -0.5441 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -0.0977 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 2.2737 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02040 Furaneol -OEChem-04222009463D 17 17 0 1 0 0 0 0 0999 V2000 0.0407 1.4669 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -1.7964 -0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.7604 0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 0.6481 0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7097 -0.7439 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0221 0.5919 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -0.7049 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 1.0660 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 1.2325 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 0.7400 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 0.9740 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 2.1162 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 0.4504 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 1.7823 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 0.4935 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 1.9354 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -2.5725 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO02041 4-Iodo-d-phenylalanine -OEChem-04222010003D 23 23 0 1 0 0 0 0 0999 V2000 -4.8575 0.7263 0.4582 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 1.6724 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 1.2135 -0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3203 -1.4384 0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -1.0206 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 -0.6223 0.3751 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2877 -0.6047 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -1.4763 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 0.6391 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 0.8261 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -1.0932 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 1.0222 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 0.1560 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 -2.1100 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -0.5966 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -0.7810 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -2.4500 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 1.3194 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -2.4242 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 -1.2284 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0885 -1.7832 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 1.9998 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0205 2.6071 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO02042 4-methanesulfonylaniline -OEChem-04222009523D 20 20 0 0 0 0 0 0 0999 V2000 2.1272 0.0021 0.1199 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 1.2640 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -1.2550 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -0.0033 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.0008 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 1.2080 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -1.2078 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -0.0045 -1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -0.0018 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 1.2068 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 -1.2092 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 2.1610 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -2.1595 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 0.8902 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.0006 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2379 -0.9075 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 2.1541 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 -2.1576 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 0.8717 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -0.8793 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO02043 Methyl 4-boronobenzoate M END $$$$ XEO02046 4-Methylphenylalanine -OEChem-04222009553D 26 26 0 1 0 0 0 0 0999 V2000 1.4923 1.4626 -1.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 1.4760 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -1.1997 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -1.1748 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -0.6614 -0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2641 -0.6887 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -1.4342 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6938 0.4999 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 0.2090 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -0.9834 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 0.9507 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 0.8526 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2364 0.6914 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 -2.2737 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -0.8765 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -0.9677 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -2.3633 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 1.0846 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -1.5707 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 1.8801 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -0.9253 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -2.2183 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 0.2949 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 1.7854 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5885 0.3753 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 2.4390 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO02065 5-Bromoindole -OEChem-04222009473D 16 17 0 0 0 0 0 0 0999 V2000 -3.6437 -0.7055 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 0.8298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -1.3555 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -1.1052 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 1.6594 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -0.4002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8363 -0.1457 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 1.2148 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 1.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -2.4249 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -2.1670 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 2.7187 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -0.4864 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3303 1.9570 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02068 5-Chloro-1-(2-chloroacetyl)indoline-2,3-dione -OEChem-04222010093D 21 22 0 0 0 0 0 0 0999 V2000 4.8183 -0.9589 -0.0036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 -1.3818 -0.0151 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 3.0537 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 2.2750 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.0579 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 0.0489 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 -0.3906 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 0.6931 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 1.9012 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 1.4599 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 -1.6751 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 0.5712 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 -0.8280 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -1.8336 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -0.7209 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -0.1560 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 -2.5626 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 1.4456 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -2.8412 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 0.4604 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 0.4475 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$ XEO02069 5-Chloroindole -OEChem-04222009523D 16 17 0 0 0 0 0 0 0999 V2000 -3.4906 -0.7001 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 0.8492 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 -0.6800 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -1.3405 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -1.1196 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 1.6517 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 -0.3740 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 -0.1718 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 1.1921 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 1.7386 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9515 -2.4079 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -2.1835 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 2.7137 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -0.4478 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.9236 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02072 5-fluoroindole -OEChem-04222009513D 16 17 0 0 0 0 0 0 0999 V2000 -3.1453 -0.6792 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 0.8940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7195 0.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -1.3047 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -1.1541 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 1.6317 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 -0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6323 1.1367 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 1.7960 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 -2.3670 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0351 -2.2200 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 2.6993 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -0.3569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4669 1.8329 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02079 6-Aminoflavone -OEChem-04222010103D 29 31 0 0 0 0 0 0 0999 V2000 0.1144 0.8456 0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5053 -2.8656 -0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 0.4228 0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -0.5481 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 0.6917 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -0.2840 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -0.0045 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -1.7472 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -1.5291 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 -0.6451 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 1.8449 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 0.5098 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 1.7523 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.5928 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 0.8471 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 -0.3297 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 1.1102 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 0.5218 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -2.3964 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7492 -1.6100 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 2.8161 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 2.6569 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -1.2556 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3028 1.3119 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1664 -0.7868 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 1.7728 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 0.7268 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 1.2592 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8910 -0.4761 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO02081 6-Chloroindole -OEChem-04222009523D 16 17 0 0 0 0 0 0 0999 V2000 -3.4867 0.6993 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6901 1.3283 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 0.6404 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -0.7211 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.8254 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 1.1145 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 -1.6571 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7412 0.4510 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 0.1676 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 -1.1975 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 2.3353 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 -1.7357 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 2.1803 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -2.7239 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 0.8124 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -1.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02082 6-Chlorooxindole -OEChem-04222009593D 17 18 0 0 0 0 0 0 0999 V2000 -3.7835 0.9240 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 0.4897 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 1.1843 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3495 -0.8343 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 -1.1406 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 0.5456 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 0.2564 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 1.1265 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -1.1285 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 0.2680 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -1.6760 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 -1.6764 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 2.1910 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -2.7672 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 2.2049 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 -1.7901 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO02083 6-fluoroindole -OEChem-04222009563D 16 17 0 0 0 0 0 0 0999 V2000 -3.1414 0.6778 0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6894 1.2948 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -0.8726 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 1.1492 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3258 -1.6370 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7163 0.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 2.2991 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -1.7984 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 2.2171 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -2.7090 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 0.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -1.8364 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02084 6-Gingerol -OEChem-04222009573D 47 47 0 1 0 0 0 0 0999 V2000 3.6966 1.8593 -0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 1.1038 -1.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5607 -2.0581 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 -0.0103 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 -0.3104 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.4810 -0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8090 -0.1047 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 0.3258 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 -0.8553 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 0.7074 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3194 -0.6018 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 0.5285 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 0.8597 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 0.6243 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4122 -1.3128 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -0.6205 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7546 1.6519 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -0.8380 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 1.4345 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.1896 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -3.0539 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 -1.3776 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5064 0.0170 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2854 0.1346 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 -0.4312 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0576 0.9633 -0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.9534 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -0.7210 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 -1.9310 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 -0.5564 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5285 0.4741 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3324 -0.9473 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -0.5139 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.1692 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 1.9054 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 0.2665 -1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 2.1751 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2472 -2.3949 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3893 -1.1219 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4451 -0.9607 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -1.3809 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 2.6254 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5431 2.2437 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1979 0.8096 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4268 -3.9580 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -3.3149 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -2.7654 -1.8637 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 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 $$$$ XEO02085 6-hydroxyflavone -OEChem-04222009523D 28 30 0 0 0 0 0 0 0999 V2000 0.1078 0.8481 -0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -2.8796 0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 0.4086 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 -0.5559 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 0.6894 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -0.2803 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 0.0030 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -1.7559 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -1.5319 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -0.6578 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.8432 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 0.4979 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4226 1.7455 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 -0.9373 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 1.2127 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -0.6696 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 1.4805 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 0.5393 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -2.4111 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 -1.6267 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 2.8184 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 2.6463 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -1.8810 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 1.9608 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2997 -1.4000 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 2.4210 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 0.7482 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -0.5260 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$ XEO02089 7-bromoindole -OEChem-04222010003D 16 17 0 0 0 0 0 0 0999 V2000 -2.0532 2.3129 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 1.4168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 -0.5491 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.6166 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -1.9410 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 0.8126 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0012 -0.5465 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -1.8065 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 2.4156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -1.2958 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 -2.9294 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 1.4043 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 -0.4828 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0301 -2.6966 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02090 7-chloroindole -OEChem-04222009533D 16 17 0 0 0 0 0 0 0999 V2000 -1.8395 2.2984 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 1.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1871 0.4709 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.6695 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 0.7073 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -1.9211 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -0.4050 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 -1.6999 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 2.3634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 -1.4636 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -2.9357 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 1.2113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 -0.2711 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2018 -2.5492 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02091 7-chloroquinolin-4-ol -OEChem-04222009513D 18 19 0 0 0 0 0 0 0999 V2000 4.0392 0.3983 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 -1.9591 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 1.8510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 0.8193 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -0.5225 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.8129 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 1.0941 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5544 -1.5683 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 1.5771 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 0.3500 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3532 0.0495 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -1.2765 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 2.8160 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 2.1270 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 -2.6065 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 2.4651 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 0.1752 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -2.0952 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 M END $$$$ XEO02092 7-fluoroindole -OEChem-04222010013D 16 17 0 0 0 0 0 0 0999 V2000 -1.4912 2.1516 0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.2556 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 0.4851 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6311 -0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 0.8647 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -1.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 0.4549 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -0.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 -1.4943 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 2.2661 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7007 -1.7214 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -2.9089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 0.8874 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 0.1085 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 -2.2677 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02093 7-Fluoroisatin -OEChem-04222009593D 16 17 0 0 0 0 0 0 0999 V2000 2.1148 -2.1263 0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 1.6607 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 -1.1103 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -1.4212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 -0.5408 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 0.7445 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -0.8575 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 1.8485 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -0.7305 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 0.2057 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 1.5444 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 -2.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 2.8752 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -0.0011 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 2.3491 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 7 2 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M END $$$$ XEO02094 7-formylindole -OEChem-04222010003D 18 19 0 0 0 0 0 0 0999 V2000 2.6037 -1.4970 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -1.7003 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -0.3410 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 0.2770 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 0.3813 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -0.7583 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3846 1.6846 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -1.9622 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 1.7764 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 2.4202 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 -0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4361 -2.4039 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -0.6368 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 2.1992 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -2.9805 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 2.3819 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 3.5062 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 0.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO02095 7-hydroxyindole -OEChem-04222010003D 17 18 0 0 0 0 0 0 0999 V2000 -1.5240 2.1610 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 1.2643 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 0.4845 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 0.8531 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.4727 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 -1.5106 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 2.2747 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -1.7017 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -2.9118 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 0.9133 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 0.0740 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 -2.2903 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7367 2.7308 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO02096 7-methoxyindole -OEChem-04222009523D 20 21 0 0 0 0 0 0 0999 V2000 -1.9427 1.2565 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 1.6183 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 0.4423 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 0.2259 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -0.0128 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -1.9295 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -1.0984 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -2.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3238 0.9083 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 2.5428 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -0.5309 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -2.7673 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 2.1596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 -1.3713 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 -3.1830 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 0.3649 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 1.8432 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 0.3645 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END $$$$ XEO02097 7-methylindole -OEChem-04222009513D 19 20 0 0 0 0 0 0 0999 V2000 1.3180 1.2994 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 0.4806 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -0.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 0.8022 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.7794 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 -1.8864 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 -0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -1.5798 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 2.2084 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 2.3095 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -1.6176 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -2.9231 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 -0.0513 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 1.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 -2.3853 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 2.9430 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 2.3862 -0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 2.3936 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO02098 7-nitroindole -OEChem-04222009463D 18 19 0 0 0 0 0 0 0999 V2000 3.1868 -0.0617 -0.0008 O 0 5 0 0 0 0 0 0 0 0 0 0 2.0119 1.7927 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 1.6640 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 0.5417 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3946 0.3438 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 -0.4286 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 -0.2200 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 0.4737 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 -1.8327 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 1.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -1.6148 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 2.4546 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 0.2164 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -2.4651 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 2.7165 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -2.1260 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 -3.4932 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 M CHG 2 1 -1 4 1 M END $$$$ XEO02100 8-fluoroquinoline -OEChem-04222009513D 17 18 0 0 0 0 0 0 0999 V2000 1.5934 -2.1832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -1.3964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 -0.4749 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -0.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 2.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 2.3675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 2.1387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 -0.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 0.6595 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -1.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 11 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 M END $$$$ XEO02101 9-hydroxy-2-propyl-4H-pyrido[1,2-a]pyrimidin-4-one -OEChem-04222010093D 27 28 0 0 0 0 0 0 0999 V2000 -1.2848 2.9225 0.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -3.0759 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -0.7995 -0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 0.8082 0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8782 0.1779 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4525 -0.2303 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 0.4088 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 0.5129 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -1.5221 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -1.8888 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 1.6170 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 0.8452 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -1.0401 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 1.3142 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 -0.0500 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 1.0854 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -0.5944 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 -0.5083 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 1.1792 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8491 -2.3211 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -2.0729 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 0.0826 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0853 1.7807 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 1.0070 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 2.0901 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -0.2532 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 2.9048 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 14 2 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO02123 Aceroside VIII -OEChem-04222010103D 84 87 0 1 0 0 0 0 0999 V2000 -1.3331 -2.2552 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.7436 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -1.3717 1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -2.2426 -2.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -5.6878 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -5.9562 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7675 -3.9979 2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 0.2561 -3.6888 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 1.1470 -1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 0.5237 -2.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 5.4933 -2.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 2.0560 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 -3.3403 -0.2616 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2461 -4.5944 -0.6184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2388 -4.9380 0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0596 -3.7140 0.8990 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1637 -2.5000 1.1438 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0669 -0.0947 -2.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7628 -0.0316 -1.5478 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0425 -1.2829 -2.0284 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4694 -2.9101 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -1.5863 -2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -0.1898 1.6078 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1806 0.7697 -1.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -0.1171 3.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 1.0319 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 1.0332 3.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 0.8971 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 1.0476 2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 2.1582 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 2.1259 -0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 2.1305 2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4668 2.1860 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 3.1742 -1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 3.3224 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 4.3106 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 1.3882 3.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 2.8489 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4017 4.3847 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 1.3636 2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1286 2.8241 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 2.0815 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 -3.5105 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 -4.4478 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -5.3668 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 -3.4901 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -2.6725 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -0.0980 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -1.0828 -2.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -3.7123 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -2.6790 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8225 -1.8821 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9642 -1.9492 -3.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 -0.2308 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3682 0.5005 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 1.8334 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -0.0535 3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -1.0553 3.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 1.1523 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 1.9404 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -5.8177 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5992 -5.5977 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 0.9482 4.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 1.9914 3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -3.1966 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7031 0.1564 -4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 1.9028 -1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 0.7313 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 0.0157 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 0.0724 2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 1.1869 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0658 1.0780 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 3.1372 3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 2.0784 4.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 1.3647 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2641 3.1265 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2137 3.3679 -1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 5.1351 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 0.8241 4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 3.4282 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 0.7802 3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 3.3890 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0063 5.3732 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9734 1.4891 1.4766 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 20 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 61 1 0 0 0 0 6 15 1 0 0 0 0 6 62 1 0 0 0 0 7 16 1 0 0 0 0 7 65 1 0 0 0 0 8 18 1 0 0 0 0 8 66 1 0 0 0 0 9 19 1 0 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 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 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-04222010093D 71 75 0 0 0 0 0 0 0999 V2000 1.2569 -3.3886 -0.8922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 -3.6328 3.6655 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -2.2329 0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -0.8977 -2.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 0.5769 0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 -0.7372 0.5559 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 2.1742 -0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 0.8291 -1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 1.6654 -2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 2.8797 -2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 3.5997 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 2.6750 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8431 1.3102 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -0.4565 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 -1.2288 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 -0.6879 -2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -1.2379 -3.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -0.6653 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 -0.9957 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 -1.7185 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1655 -1.5089 -2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -2.5284 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -1.4315 2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 -2.2484 -1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 -3.2734 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -2.7238 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 1.4202 1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 -1.7677 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 -0.0776 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 1.7313 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 1.8948 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 2.1718 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 1.9090 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 1.8335 2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 2.3916 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 2.0512 3.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 2.3258 2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 1.0744 -3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 2.0221 -2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 2.5603 -3.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 3.5615 -3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 4.4993 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 3.9268 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 3.1437 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 2.5423 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -1.7839 -2.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -1.1285 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0064 0.3856 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 -0.7613 -4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 -2.3119 -3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -1.3554 -4.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 0.0803 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -2.7904 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -1.3376 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 -0.4378 -2.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 -1.8666 -3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 -1.0088 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9929 -2.1490 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6933 -3.3219 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 -4.2809 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9794 1.8746 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 1.8928 1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2179 -0.2318 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -0.5546 2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1529 -0.4354 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 1.8729 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 2.3441 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 1.6191 3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4871 2.6086 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 2.0043 4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 2.4907 2.2348 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 $$$$ XEO02152 Ajoene -OEChem-04222010053D 27 26 0 1 0 0 0 0 0999 V2000 -2.7841 0.3822 -0.3391 S 0 0 1 0 0 0 0 0 0 0 0 0 2.1882 1.8355 -0.1216 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 0.7486 -1.0297 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3846 1.5359 0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.1592 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 -1.0831 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 0.8677 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 -0.9764 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 0.6239 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2750 -0.9730 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 0.0627 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7028 -0.7798 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8233 -2.0850 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 -1.1239 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -0.3007 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -1.1883 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2573 -1.9619 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 1.8499 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 -0.9190 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -0.3656 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 0.8809 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 -0.5231 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 -0.9032 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3016 -1.0380 1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -0.2937 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -2.6401 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -2.6201 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 M END $$$$ XEO02175 alpha-Pinene -OEChem-04222009413D 26 27 0 1 0 0 0 0 0999 V2000 -1.1133 -0.3452 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 1.1256 -0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0976 -0.6847 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4540 0.4778 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3013 1.8049 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 -0.3422 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4385 -0.9385 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -0.6351 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 0.8735 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -1.3362 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 1.7643 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -1.6753 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 1.0340 -2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.2236 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 2.0669 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 2.7321 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 -0.4986 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -2.0202 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -0.7968 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.7161 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -0.1966 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 -0.2617 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 1.2106 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -1.5706 -1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -2.2624 0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -0.9624 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END $$$$ XEO02187 Amikacin sulfate M END $$$$ XEO02188 Aminocyclopropane -OEChem-04222009513D 11 11 0 0 0 0 0 0 0999 V2000 1.5503 -0.0001 -0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 0.0000 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 0.7504 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -0.7502 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -0.0014 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 1.2531 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 1.2546 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -1.2542 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -1.2529 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 0.8436 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.0189 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 M END $$$$ XEO02228 Aniline -OEChem-04222009403D 14 14 0 0 0 0 0 0 0999 V2000 -2.4046 0.0000 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -0.0002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 1.2079 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -1.2080 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 -1.2078 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 0.0002 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 2.1558 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -2.1561 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 2.1486 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -2.1482 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 0.0004 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 -0.8755 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9107 0.8756 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO02234 Anthraflavic acid -OEChem-04222009413D 26 28 0 0 0 0 0 0 0999 V2000 -0.3515 -2.6490 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 2.6492 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 -0.7236 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 0.7235 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 -0.5248 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 0.5248 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 0.8596 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -0.8596 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.4349 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 1.4349 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 1.0573 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.7114 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -0.2049 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 0.2048 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 1.1765 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -1.1765 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 -2.1333 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 2.1334 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 2.7918 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.7919 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 1.8434 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -1.8435 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -1.6944 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 1.6945 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO02235 Anthranilate -OEChem-04222010053D 16 16 0 0 0 0 0 0 0999 V2000 2.4117 -0.7777 0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2952 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -2.1993 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 0.2419 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -1.0328 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 1.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 0.3179 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 2.4014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 -1.9842 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 2.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 0.1172 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 -2.2168 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -3.0773 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M CHG 1 1 -1 M END $$$$ XEO02329 Asperdiol -OEChem-04222010053D 55 56 0 1 0 0 0 0 0999 V2000 1.3699 -0.5579 -0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7719 0.4464 1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -4.5691 0.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 -0.7362 -0.7484 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8294 -1.9095 -0.9129 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4070 -0.3432 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -2.8208 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4231 -0.2180 -2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 1.1733 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -2.3614 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0735 -2.2767 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 1.6542 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 1.3096 -0.2369 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6553 0.1871 0.8253 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2403 2.5842 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -1.1842 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.7231 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 2.9081 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 -3.5611 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 1.3590 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 3.3868 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 1.6595 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 1.1471 -2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -2.3953 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 -0.6826 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -0.8480 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -2.9550 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 -3.8204 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -0.3610 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -0.7335 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 0.8494 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 1.7065 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 1.4019 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -1.4105 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -3.0686 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 1.1629 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 1.0818 -0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 0.1883 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -1.2940 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 3.0249 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 3.4535 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 2.3268 2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 3.9565 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 -3.8901 -1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 -3.4599 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 4.4496 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 3.0633 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6565 3.3084 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 1.2145 2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 0.7927 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 2.5215 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 1.9009 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 -4.2820 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 1.1834 -3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 0.9303 -2.9357 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 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 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-04222010083D 60 61 0 1 0 0 0 0 0999 V2000 -2.0301 2.3552 -2.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -3.1686 0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 -2.3287 0.2131 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 -1.7731 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 2.3156 -0.8946 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1909 1.3424 -1.7388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3680 3.5412 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -0.0407 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 1.9220 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 3.3754 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -1.1507 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -1.3733 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 2.2857 1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 -0.8682 0.3172 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0314 -1.8237 -0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6829 -1.6558 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 2.3791 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 0.6199 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 1.1356 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7501 -1.3626 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 -1.0662 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 3.6442 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -1.5557 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 -0.8194 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -2.4360 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 -3.4935 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 1.4726 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 4.3856 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 3.8158 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -0.1070 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -0.2556 -1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 2.8168 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9021 1.2629 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 1.4504 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9377 3.1481 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 4.3278 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 -0.9429 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -2.0940 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 1.3113 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -1.1382 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -1.7386 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6927 -1.8323 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 0.7761 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 1.2489 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9658 1.3523 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 0.3597 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 -0.3733 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 -1.5952 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 3.5384 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 3.8665 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 4.5149 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -3.7684 -0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -0.8464 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 -2.5277 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 -1.6751 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 -0.9676 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 -0.4560 -2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -4.4597 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9239 -3.2266 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -3.5661 0.8125 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 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 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 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 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 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-04222010063D 55 58 0 1 0 0 0 0 0999 V2000 -2.5235 -0.6206 -1.1440 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1353 2.3591 2.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7926 0.1641 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4209 1.6974 -0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6661 1.1109 -1.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 0.0221 2.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 1.1245 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 1.3741 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 1.1434 0.5019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 0.3202 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1547 0.6935 0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 1.3663 -1.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 1.1981 -1.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3333 -0.8422 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6266 0.2661 0.2709 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7299 1.9062 -0.0393 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9475 2.0055 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 -0.7083 -2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -2.2338 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 0.8036 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 0.8040 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 -0.0352 0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2531 -1.5145 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 0.3214 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -2.1644 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 -2.2305 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 0.6582 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4304 1.3143 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 1.0687 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 -3.5301 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 -3.5962 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -4.2460 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 1.7256 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -0.0683 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 2.8950 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 -1.4527 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1840 -0.8730 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 0.2822 -2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 -3.0246 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 -2.3818 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 -2.3821 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 0.8311 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 0.2316 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7132 0.5028 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 0.5592 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -1.6185 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 -1.7509 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6543 -0.3929 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3069 1.1636 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 2.3412 0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 0.7513 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2405 1.6743 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -4.0357 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -4.1532 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -5.3090 -0.0123 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 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 22 1 0 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 0 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 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 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 $$$$ XEO02425 Benzocaine -OEChem-04222009323D 23 23 0 0 0 0 0 0 0999 V2000 -2.1131 -0.3568 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 1.9089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -0.7318 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 0.3619 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 1.3466 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 -0.9861 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 -0.3646 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 0.9834 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.3494 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 0.7406 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 -0.1131 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 -1.4395 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 2.4025 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -1.7866 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 1.7599 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0812 -2.4031 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 0.4601 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7929 0.4592 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 -1.2901 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9769 -2.0312 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 -2.0303 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -1.7089 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 -0.0182 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO02447 beta-sitosterol glucoside -OEChem-04222010053D 101105 0 1 0 0 0 0 0999 V2000 5.4239 -0.1538 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 1.1853 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9890 -2.4203 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8013 -1.7050 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9648 0.4553 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 3.4718 1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 0.0068 -0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2039 -0.4738 1.0143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8746 -0.9367 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2437 0.2264 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4145 0.3235 0.8903 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6105 1.2284 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.2145 -1.0887 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0041 -1.4532 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 0.8902 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 -0.8591 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -1.3933 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7622 0.5432 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5974 -1.0700 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -1.0050 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 1.0697 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -1.5060 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -1.1091 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -1.2050 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 0.8260 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 0.8090 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 0.1083 -0.8611 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6630 1.6852 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2513 1.1446 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9673 0.0291 -0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3835 -0.1379 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.3338 0.5043 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0883 -1.2607 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5151 -1.0937 -0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1798 1.7338 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4065 0.7766 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6616 -1.0245 0.3409 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7145 -2.4408 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 1.2750 0.9481 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0639 0.4231 0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1968 2.7470 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 0.3782 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 -1.7939 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 1.0093 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 1.2285 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 2.0456 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 1.6250 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 -2.4553 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -1.5431 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 1.8182 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4353 0.2436 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 -0.5132 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 -1.6346 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 -0.6989 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 -2.3693 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 -0.3627 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -1.9250 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 -1.4726 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -0.6668 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 1.7926 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 1.5594 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -2.0393 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 -1.9712 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -1.5066 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3746 -0.5540 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -1.6732 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -1.9205 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 1.7831 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 0.2507 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9173 -0.0279 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 1.6658 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 0.7799 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1747 1.3603 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1505 2.5601 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6457 2.0184 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2096 2.0764 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8664 1.3791 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3294 -0.2116 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 -0.4786 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7107 -0.2984 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6444 -1.0648 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0884 -1.5871 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8841 -0.8767 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3690 1.5910 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9813 2.6453 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1016 1.9037 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3466 1.0745 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1122 1.5842 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6195 -0.1132 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3917 -1.5455 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2020 -2.6321 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7756 -2.2729 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6388 -3.3444 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 0.9354 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5956 0.8294 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -2.6305 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6289 3.1622 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9019 2.8983 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5144 -1.6314 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 0.1032 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 3.3256 0.6707 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 31 1 0 0 0 0 2 39 1 0 0 0 0 3 34 1 0 0 0 0 3 96 1 0 0 0 0 4 37 1 0 0 0 0 4 99 1 0 0 0 0 5 40 1 0 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 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 45 1 0 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 0 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 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 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 29 30 1 0 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 0 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 $$$$ XEO02455 Biphenyl -OEChem-04222009423D 22 23 0 0 0 0 0 0 0999 V2000 -0.7234 0.0003 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.0002 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -0.9586 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.7348 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.9588 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -0.7350 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -0.9588 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 0.7351 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 0.9586 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -0.7348 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -1.7130 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 1.3132 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.7134 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.3134 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -1.7054 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 1.3074 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.7049 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -1.3069 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5992 -0.0004 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 0.0003 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO02462 bLF peptide -OEChem-04222010123D 69 74 0 0 0 0 0 0 0999 V2000 6.0500 0.2055 -4.2756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 4.6861 -0.1264 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.4723 -1.9585 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 0.2102 0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 -1.0220 -1.2957 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.1894 2.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 0.2297 -2.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 0.2639 -1.6593 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -0.6099 3.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -1.0909 -1.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6402 -2.2448 -1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 -0.8107 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 0.1575 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 0.1164 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 0.2011 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 0.1601 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 0.3091 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1521 -2.1542 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8820 -0.7549 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 0.2056 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -0.9826 2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 0.2174 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 2.5854 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 0.1280 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 0.7041 3.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 0.2207 -3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 -2.3498 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 3.1121 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 0.1427 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 0.1881 -2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 -3.0381 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -2.9929 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 3.6912 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 3.0199 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -4.3694 1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -4.3242 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 4.1783 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 3.5068 1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 -5.0125 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 4.0860 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -1.5759 -2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0814 -1.7030 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4252 -2.3758 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -3.1227 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9739 -1.6284 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 0.1285 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 0.8753 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 0.8717 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5854 -1.3415 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 -3.0882 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 -0.6591 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 0.1055 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 0.2648 -3.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 0.2638 -2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 2.7044 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 3.1641 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 0.0922 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 1.3478 4.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1781 0.2565 -4.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 0.1177 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -2.5512 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 -2.4722 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 3.7682 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 2.5808 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -4.9052 1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 -4.8249 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 4.6256 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 3.4292 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -6.0490 0.6322 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 $$$$ XEO02464 BMAP-27 M END $$$$ XEO02465 BMAP-28 M END $$$$ XEO02641 Bromohexylmaleic anhydride -OEChem-04222010113D 27 27 0 0 0 0 0 0 0999 V2000 1.8534 2.6786 -0.3875 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -1.0498 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -2.4939 -0.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 0.8958 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 -0.0174 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -0.0035 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 0.0737 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -0.0639 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 0.0892 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 -0.1192 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 0.2136 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 0.8728 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -1.3706 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2846 0.2947 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -0.9362 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 0.8255 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 0.9038 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -0.8546 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 -0.7769 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 0.9845 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 0.8016 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -0.9423 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 -0.8304 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 0.9284 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1069 1.1412 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -0.6271 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2090 0.2213 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 M END $$$$ XEO02654 Butane-1,4-diamine -OEChem-04222009303D 18 17 0 0 0 0 0 0 0999 V2000 3.1257 0.2481 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 -0.2239 0.0078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 0.3720 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -0.4103 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -0.5221 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 0.5361 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 1.0221 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 1.0315 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -1.0528 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -1.0686 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -1.1663 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -1.1798 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 1.1884 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 1.1783 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 0.8691 0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 0.8564 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -0.8417 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1485 -0.8335 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END $$$$ XEO02660 Butyl gallate -OEChem-04222009453D 30 30 0 0 0 0 0 0 0999 V2000 1.6744 0.1921 -0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -2.7247 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 1.5989 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 -1.1125 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 2.2539 -0.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.5027 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 -0.0868 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 0.6383 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 -1.2155 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 0.5173 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 1.1042 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6896 1.3441 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -0.8371 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 -1.3885 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 0.7927 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1587 -0.5736 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 -1.3641 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -0.8387 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 0.7836 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 0.2116 -0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 1.4932 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.9496 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -1.5135 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 -2.0931 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 -0.8963 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 2.4076 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -1.4793 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -3.1281 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 2.5112 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 -2.0674 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 28 1 0 0 0 0 3 15 1 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 M END $$$$ XEO02670 C16-33 peptide -OEChem-04222009543D 14 13 0 1 0 0 0 0 0999 V2000 -2.3332 -0.8600 0.1696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 0.5845 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -1.4344 -0.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.3368 0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2966 1.5563 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -0.3053 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 0.1221 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 0.5981 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 1.9936 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 2.3331 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 1.3047 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.7552 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 0.9223 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -0.1093 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END $$$$ XEO02685 Cadmium Ion M END $$$$ XEO02705 CAMA peptide M END $$$$ XEO02713 Carbonyl cyanide m-chlorophenylhydrazone -OEChem-04222009323D 19 19 0 0 0 0 0 0 0999 V2000 4.6509 -1.5369 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -0.4530 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 0.4161 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 1.8014 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -2.5965 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 0.0179 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -0.8872 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2184 1.3897 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.4206 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 1.8562 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 0.9510 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -0.0521 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5965 0.9727 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8722 -1.4587 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 -1.9567 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 2.1236 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 2.9243 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 1.3291 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 -1.4561 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 13 3 0 0 0 0 5 14 3 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END $$$$ XEO02714 Carboxymethyl chitosan -OEChem-04222010123D 74 76 0 1 0 0 0 0 0999 V2000 0.8513 -0.8416 0.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 -0.4955 1.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 0.6977 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 0.3790 -0.3964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 -0.6710 0.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 2.1336 0.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -1.7625 -1.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3555 -1.1905 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4804 -0.3257 -1.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 -3.4766 0.6789 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2856 -2.1734 -0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 1.4670 2.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 1.5242 -2.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 3.4602 -1.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 2.8240 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 -2.2540 2.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -2.4221 -2.5435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -0.2075 0.4696 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3500 1.5316 0.1525 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0099 1.2230 0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3679 0.4293 0.4688 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3342 -1.2039 0.7831 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5537 -0.3033 -0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7449 -0.7582 0.4283 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8580 -0.9968 -1.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9517 -1.0348 1.3329 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8229 0.3246 0.5678 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2347 -1.1835 0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0632 -1.9347 -1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3923 -0.0225 -0.4786 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1051 0.1804 -1.2840 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6938 -2.6264 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 -1.2217 -0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5870 0.9203 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1794 1.4042 -2.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 3.6687 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 4.9386 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -0.2671 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 1.6195 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 1.3761 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 0.4162 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 -1.2122 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -1.0650 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -1.6281 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -0.2446 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -0.2062 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 1.1231 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2477 -2.1390 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7809 -2.8097 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6526 0.8924 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8927 -0.6951 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.6853 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -2.9862 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 3.0780 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -0.4217 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 1.9994 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 0.1483 2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 1.7154 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 1.3131 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 2.3174 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8945 -2.1381 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -2.3996 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 -2.9378 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2245 -3.0823 -2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -2.4188 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 -0.3479 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2405 -1.1122 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -4.3746 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 -1.6768 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 1.8385 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 4.7016 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 5.5477 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0551 5.5058 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 2.3116 -3.4545 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 2 24 1 0 0 0 0 3 21 1 0 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 6 20 1 0 0 0 0 6 56 1 0 0 0 0 7 25 1 0 0 0 0 7 65 1 0 0 0 0 8 28 1 0 0 0 0 8 66 1 0 0 0 0 9 30 1 0 0 0 0 9 67 1 0 0 0 0 10 32 1 0 0 0 0 10 68 1 0 0 0 0 11 33 1 0 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 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 54 1 0 0 0 0 16 26 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 29 1 0 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 0 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 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 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 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 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-04222010083D 55 58 0 1 0 0 0 0 0999 V2000 3.5733 -0.8713 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 1.8401 1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 -0.3017 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 -1.8291 0.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -2.5269 -2.8438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -1.3853 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 3.1323 -0.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 3.9170 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 -1.8869 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 3.2356 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7739 0.8907 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6167 -2.3662 -0.7804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7011 -2.1523 1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 0.4834 1.2084 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4895 0.4470 -0.2123 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4920 -0.0927 1.2325 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5588 -1.4367 0.5075 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9181 -1.3384 -0.8782 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0319 0.8639 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -2.6929 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -0.0883 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 2.2024 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.3009 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 1.6423 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 2.5945 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -0.7142 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -0.2900 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 2.0665 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1223 1.0512 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 -1.2426 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 1.4401 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1389 -0.8508 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 0.4877 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 -2.6995 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2073 -1.8301 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 1.1124 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -0.0676 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2112 0.6143 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0568 -2.2021 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 -0.6430 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 -3.4173 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8767 -3.1026 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 2.3408 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 0.5526 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 -1.1607 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -2.1597 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -1.4401 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 4.0025 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 2.4814 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 4.0798 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -2.8444 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 -3.3290 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 -3.1202 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8080 1.8513 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 -3.0236 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 43 1 0 0 0 0 3 16 1 0 0 0 0 3 44 1 0 0 0 0 4 17 1 0 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 16 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 36 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 0 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 $$$$ XEO02717 Carnitine hydrochloride M END $$$$ XEO02722 Carolacton -OEChem-04222010123D 73 73 0 1 0 0 0 0 0999 V2000 2.2845 -0.6382 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 2.0102 -0.8593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 -1.0091 2.1745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -3.8351 -0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 -2.2082 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 -2.5303 0.9756 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4665 -0.8532 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2294 -0.2606 -1.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6131 1.5703 0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0387 1.8671 0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 0.0584 0.4723 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7880 2.8596 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 2.9214 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -0.3005 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 2.4463 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 1.9062 -0.5383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4051 -1.2973 0.2131 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0240 -0.9118 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.8279 0.6005 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3926 -0.5412 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 0.7073 -0.3416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2927 0.0759 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8892 0.4735 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6253 2.2189 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 -2.4135 -0.9154 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6273 -2.8039 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.8967 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -1.9169 -0.5923 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0904 1.7573 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3838 -0.4683 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3528 0.1399 0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3624 -0.3292 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 2.3738 -1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 1.8433 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 0.9414 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 2.2683 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -0.2401 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 3.8554 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 2.6244 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 3.9294 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4845 2.8120 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 2.1744 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 2.3531 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5029 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 2.0326 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -1.0103 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -1.1653 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 1.2533 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 0.0385 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 1.0777 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.6274 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 0.0742 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 0.2194 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2378 1.5250 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 3.2330 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 2.1466 0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 -2.1791 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -3.1714 1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -3.3465 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 -3.0623 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -2.5125 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 2.7749 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 1.8067 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 1.4121 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -0.1894 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8410 0.9066 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1130 -0.7285 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 -4.0647 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4245 -2.0946 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 3.2839 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3796 1.6011 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 2.6078 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1252 -1.1605 -0.7844 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 21 1 0 0 0 0 2 33 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 68 1 0 0 0 0 5 28 1 0 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 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 14 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 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 0 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 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 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 $$$$ XEO02731 Cathelicidin M END $$$$ XEO02747 Cathelicidin-PY -OEChem-04222009593D 29 29 0 1 0 0 0 0 0999 V2000 0.2470 0.3325 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -2.0805 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 1.8693 1.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 -0.9525 0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 0.0641 -0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 0.3371 -0.0599 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6319 0.3539 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 1.0534 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 1.2261 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 0.8530 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -0.9425 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -0.6311 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 0.6964 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -1.2815 0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 0.0457 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -0.9432 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 0.8498 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 1.1052 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 2.0798 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.7466 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 1.4636 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 2.1686 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 0.7329 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 -0.9041 2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 1.4636 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -2.0520 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 0.3085 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 -1.4500 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -2.8806 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END $$$$ XEO02766 Cecropin-B M END $$$$ XEO02778 Cefalonium -OEChem-04222009463D 49 52 0 1 0 0 0 0 0999 V2000 -0.3199 -2.0123 -0.6248 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.7884 -0.6506 -0.5090 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 1.3385 1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 3.0311 -0.4248 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0577 2.8540 1.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -0.6696 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0372 -0.3206 1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5685 0.1646 0.8697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -1.6228 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 0.5736 -0.9563 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9671 -1.8890 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 -1.2768 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9497 -1.1818 1.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7222 0.3583 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3574 0.9069 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2619 0.3263 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -1.1636 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 1.0672 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 2.4211 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 -1.3238 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -1.8695 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -0.4479 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 1.1698 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0966 -0.7240 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -0.9333 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 0.7262 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 -0.3369 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5721 0.3089 -1.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5914 1.2013 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4247 -0.8236 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8440 0.7983 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -1.6009 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.5818 2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -1.6766 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.3141 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -2.1714 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 0.9226 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 2.1502 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8375 -2.4382 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0280 -2.5681 0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -0.8570 -2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 1.9910 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 -1.7582 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 1.2158 1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 0.4344 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 2.0934 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7893 1.2854 -1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8774 -2.2521 -0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5357 -2.3582 -1.2991 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 9 13 1 0 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 0 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-04222010053D 45 47 0 1 0 0 0 0 0999 V2000 1.2677 -2.0984 -1.6772 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7972 -2.3528 0.1605 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 0.2225 2.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.1624 1.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 1.4208 0.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 -0.0409 2.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 1.9893 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 5.1208 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 3.5080 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -1.0514 0.5215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 -1.0612 0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 1.3767 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -0.0475 -0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 -0.7317 -1.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -2.2103 0.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4316 -1.6758 1.0149 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4887 -0.6447 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -0.6827 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -2.1351 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -1.1940 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 0.3269 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -0.3095 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -0.9029 -1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 0.2174 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3164 -0.8066 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 -0.5511 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 -1.7880 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 -0.9126 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 3.2427 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 3.9346 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -3.1569 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 -2.3871 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -1.1843 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -1.8725 -3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -3.1625 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -0.7462 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 -0.5753 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -0.9879 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 0.4782 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -2.3784 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 3.0834 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 3.8723 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9245 -1.4262 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3586 0.1046 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 5.5940 -0.9072 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 11 16 1 0 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 0 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-04222009483D 47 49 0 1 0 0 0 0 0999 V2000 1.0454 0.9389 -2.2849 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -0.3680 -0.4707 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1588 -3.3473 -0.0421 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 2.4601 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.9230 2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 2.1645 2.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 0.1140 2.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 -0.4605 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 1.4549 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 0.2143 -0.8733 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8544 -1.1506 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 1.0020 -0.2165 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0938 -0.6555 -0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9341 0.6614 -0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -5.2864 0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 1.9265 -0.9068 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0140 1.4735 -0.2919 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1956 1.2423 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2874 1.3416 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 1.3804 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 1.4501 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 1.3431 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 1.1098 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 -0.6518 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 3.0538 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -1.8921 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -0.1342 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -3.3174 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 -2.5737 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -4.4168 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 3.0105 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.0379 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 2.4725 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 0.7906 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 1.9137 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 1.8160 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 3.7317 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7576 3.6320 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 2.2909 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7834 -1.9186 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 -1.8948 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 2.0513 3.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -2.3646 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3098 -3.3845 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -2.8813 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6061 -3.0893 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 -2.7986 -1.3297 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 4 17 1 0 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 0 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-04222009323D 47 49 0 1 0 0 0 0 0999 V2000 2.1917 -1.4963 2.2426 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7767 1.9160 -1.7583 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 2.3732 0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -0.9952 -0.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 2.2955 -1.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 2.9279 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.4323 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -2.3593 -0.7566 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8907 -0.1563 -0.9701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.5497 0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 -0.4867 0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 -2.0343 0.0884 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 -0.0296 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0501 0.9938 -0.7321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 -0.7696 0.9413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1172 -0.0498 1.4009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5309 1.2275 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 0.7942 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -0.1241 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 -1.4508 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 0.0392 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 2.1244 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6008 -0.1959 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -0.7546 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 0.1209 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -0.9804 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3492 1.1232 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 -2.1303 -2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6974 0.8633 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 -3.7677 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 -1.3968 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.0261 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -1.6626 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 -2.2622 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 -1.0246 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 0.9999 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -0.0065 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 3.1734 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 1.4216 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 -3.0732 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2931 -2.1054 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 -2.0489 -3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 -4.0281 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 -4.2686 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -4.1025 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5323 1.6974 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6317 0.3919 -0.1585 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-04222009493D 57 60 0 1 0 0 0 0 0999 V2000 2.0077 0.4809 -1.4868 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 0.0541 -0.7280 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -3.7037 -1.5555 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 3.0070 2.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 4.0361 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 2.1151 2.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 1.2501 -0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 2.3393 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 0.9303 0.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 -0.7118 -0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 -2.9318 1.9924 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -2.5141 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8556 1.1424 -2.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4665 -0.3293 -1.5659 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1797 0.8055 -2.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -4.2935 -0.8385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 2.1079 -0.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3119 2.1734 0.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1104 2.6308 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 2.2352 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 1.6249 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3476 0.9209 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 1.5410 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 2.7568 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 0.5693 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -0.7711 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3632 -1.9114 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 0.1942 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2531 -1.9255 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 -1.6777 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 -2.4018 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -3.4813 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 -2.7119 3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1926 -3.5502 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 2.9330 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0489 2.9770 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 -0.0183 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 1.5583 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 0.2837 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5467 2.4198 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 1.5329 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 -0.7265 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 -0.9299 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 4.4246 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9758 -2.6278 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 -2.3475 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -0.9408 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5657 -1.2391 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2654 -2.0793 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8719 -3.6627 3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 -2.0467 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8491 -2.2744 3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -3.9790 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -4.4004 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 -2.8527 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -5.0293 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -4.1953 -0.3101 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 9 18 1 0 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 0 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-04222009573D 45 47 0 1 0 0 0 0 0999 V2000 -0.5586 0.8986 -2.0988 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -1.5788 -0.4902 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 3.3320 0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 0.7594 2.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 -0.3485 -0.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 0.1273 2.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 1.1153 0.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 -1.9676 2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 -2.1827 -0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 0.8095 0.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 1.3479 -0.7677 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 -0.1389 -1.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 2.0023 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4526 1.7713 -0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5039 1.1137 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -0.0412 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -0.2626 -0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 0.3298 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7371 -1.1278 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 0.9577 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -0.7600 1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 4.3199 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 0.2877 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 -1.1154 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 -2.1493 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0766 -0.9953 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 -3.3375 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 -3.1667 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 2.6293 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 1.1804 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -0.4239 -2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 1.1708 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -1.9520 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 -1.5652 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 5.2618 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 4.4684 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 4.0403 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 0.2557 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 0.8964 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -0.3111 3.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4708 -2.0626 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 -4.2703 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 -3.8984 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 -0.4555 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 0.8370 -1.2568 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 3 13 1 0 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 0 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 $$$$ XEO02786 Ceftazidime hydrate M END $$$$ XEO02787 Cefuroxime -OEChem-04222010053D 45 47 0 1 0 0 0 0 0999 V2000 -0.7028 1.1939 -1.6963 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 0.0799 2.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 0.3533 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -0.2047 2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7613 -2.1368 1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 0.8190 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -1.8039 -1.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 2.2778 -0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8707 -1.2836 -1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 0.6581 0.8745 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 1.1082 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8913 0.9338 -0.8375 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3956 0.9360 -1.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 1.7563 0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6814 1.6810 0.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0264 0.6758 1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -0.0357 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 0.0482 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 0.8318 -1.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 -0.6257 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -0.9314 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 0.7396 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 0.1648 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 -1.2809 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -0.1031 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1961 -2.2725 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6554 -3.4824 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -3.1440 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 3.0471 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 2.6810 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9533 2.6193 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 0.2597 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 1.7769 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 0.9693 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 -1.3212 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -1.1996 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1647 -0.7649 3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -2.1486 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -4.4766 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 -3.7091 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3768 0.7739 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0732 1.8979 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5627 4.0970 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 2.9490 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 2.7304 -0.8632 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 11 15 1 0 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 0 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-04222009473D 41 43 0 1 0 0 0 0 0999 V2000 -0.4368 1.2732 1.0164 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -2.5512 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -2.0834 1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0687 0.1054 -2.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.5153 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -0.5056 0.3513 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.4062 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -2.4041 -0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -0.3003 1.3512 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5855 -1.5645 0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8896 -1.7287 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 0.3985 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9657 2.2463 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 1.6808 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -1.6842 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 2.7210 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 -0.0604 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 -1.4201 -0.6072 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4882 0.0052 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 0.9906 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 0.2892 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 2.3031 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0171 1.6017 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 2.6088 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -0.4221 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 -2.3698 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -1.0677 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 3.2506 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 2.3314 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 2.3213 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 3.5337 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 3.1410 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -1.5967 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -2.2996 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -3.3443 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 -0.1889 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.7633 -1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 -0.4683 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 3.0873 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 1.8409 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 3.6310 -0.2642 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 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 18 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 25 1 0 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-04222009323D 44 48 0 0 0 0 0 0 0999 V2000 5.1819 -1.8038 -0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 0.4079 -0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -1.8684 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 0.2469 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -1.2505 -0.0851 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5571 -0.0409 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 1.1039 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 0.0676 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 0.9331 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -0.3731 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 1.3661 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.4406 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 2.3587 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 -1.0436 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 2.4868 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 1.5367 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 -0.8361 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 -0.6004 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.9906 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 0.4203 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -2.5555 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.4622 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 1.7589 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 -1.0073 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -2.5490 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5133 0.2298 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -2.4545 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 3.2791 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -2.0899 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 3.4866 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 2.5242 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 3.0263 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -2.6171 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 -2.7406 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 -3.3918 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 2.6007 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 -1.1961 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 -1.3163 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -3.5736 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -2.0628 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -2.5853 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5770 0.0365 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 -0.5658 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 1.1983 -1.7056 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-04222010073D 64 65 0 0 0 0 0 0 0999 V2000 -7.0962 5.5960 0.4022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 5.5609 -0.3987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -2.2017 1.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 -2.1892 -1.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 -0.9586 0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.9683 -0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -2.9330 2.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.9477 -2.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 0.0103 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -0.0095 1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 -2.1704 -1.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -2.1819 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -3.3529 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -3.3389 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -3.3438 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -3.3075 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -3.3714 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.3515 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -2.0857 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -2.0891 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 -1.0399 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -1.0533 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 1.3418 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 1.3184 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 1.6289 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 1.6004 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 2.3703 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 2.3485 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 2.9445 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.9125 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 3.6859 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 3.6604 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 3.9730 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 3.9424 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -4.2439 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -2.4791 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.4641 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -4.2286 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -2.4465 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -4.2107 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -4.1612 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -2.3982 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -4.2955 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -3.3728 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -3.3513 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -4.2811 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -2.7360 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -3.7731 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -2.7625 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -3.7833 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 -0.1363 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -0.1565 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 0.8526 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 0.8224 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 2.1600 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 2.1422 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1081 3.1529 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1538 3.1168 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3952 4.4772 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 4.4530 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -2.1690 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 -3.0405 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -2.1838 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -3.0473 0.9496 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 $$$$ XEO02831 Chlorhexidine acetate M END $$$$ XEO02834 Chlorpromazine -OEChem-04222009333D 40 42 0 0 0 0 0 0 0999 V2000 -5.0532 -1.3975 -0.9548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 2.1681 1.4743 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -0.0750 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -2.2659 0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.3541 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -2.5090 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -2.3789 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.1236 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.8901 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.1264 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.9689 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -0.6413 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 0.8396 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 1.3244 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.9282 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -3.4755 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -2.0201 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -0.4370 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 1.7983 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 0.5448 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 2.8421 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -1.5192 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -1.4315 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -3.4516 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -2.6139 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -3.2449 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.4981 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 -1.4085 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 0.0991 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 2.0910 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 3.7555 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -3.4257 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -4.3848 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -3.5787 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -1.0938 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -1.8865 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -2.8398 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 1.7329 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 0.7186 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 3.5901 -0.3483 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 $$$$ XEO02836 Chromate M END $$$$ XEO02847 Cinnamon oil M END $$$$ XEO02849 Ciprofloxacin lactate M END $$$$ XEO02852 Cis-2-dodecenoic acid -OEChem-04222010043D 36 35 0 0 0 0 0 0 0999 V2000 -5.6549 -1.5203 -0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 -1.4591 -0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 0.1664 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 0.3020 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 -0.1069 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 0.6480 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -0.1615 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 0.8424 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1804 -0.3970 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 1.1637 -0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4682 -0.4197 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 1.4127 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 0.4548 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -0.9257 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -0.6413 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.0904 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 1.0824 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 -0.6348 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5298 -1.0544 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 0.6823 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 1.5649 -1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.1506 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -0.9628 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 0.7800 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.0573 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.6594 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -1.3484 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 0.3937 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 0.4080 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 2.0881 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4485 -1.2196 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3256 -0.5907 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6228 0.5317 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9601 2.4254 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 0.6816 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5663 -2.4451 -0.4375 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 $$$$ XEO02856 Citropin 1.1 M END $$$$ XEO02884 Cloxacillin -OEChem-04222009403D 47 50 0 1 0 0 0 0 0999 V2000 2.4820 -1.6358 2.4795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 1.0013 -1.5678 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 0.0439 2.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 -0.9998 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0798 0.8265 1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 2.8423 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 0.4232 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 0.9999 0.7325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 1.0620 0.7791 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -0.7869 -0.5155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 1.9060 -0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9663 0.2107 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -0.0378 0.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5710 1.7234 1.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6120 0.7885 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 1.1793 -2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -1.1030 -2.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 0.0047 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 1.6910 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 0.9104 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -0.4588 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 1.4381 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -1.4828 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 2.7951 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -2.0809 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.8727 -1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 -3.0688 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 -2.8604 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -3.4584 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 2.9108 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -0.9996 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 2.6264 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 2.1210 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 1.4211 -3.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 0.7409 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 -0.9420 -3.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -1.8183 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -1.5833 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 0.1612 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2645 -0.9887 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 2.7745 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4309 3.3326 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 3.3618 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 -1.4175 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 -3.5441 1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -3.1650 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -4.2266 -0.1246 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 9 14 1 0 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 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 13 18 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 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 $$$$ XEO02886 CM2 peptide M END $$$$ XEO02887 CM3 peptide -OEChem-04222010013D 67 71 0 1 0 0 0 0 0999 V2000 -6.5126 0.7832 0.9186 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -1.2232 -0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -2.4563 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8168 0.1593 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 4.6293 -0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6973 -0.5598 -0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -0.0453 1.3294 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7983 0.1510 1.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9478 -1.2977 0.4724 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5013 -0.2207 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 1.2165 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -0.6812 2.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8317 -0.8858 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -1.6086 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0699 -0.6989 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 0.8014 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0143 0.2890 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0696 1.8384 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5213 1.7235 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8491 0.1274 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -1.5422 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 1.7486 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 1.8125 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4911 -1.1847 -2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -2.4147 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -1.0859 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 -0.1848 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -1.4697 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8307 -0.8406 -2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 -2.1780 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 -2.6997 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6641 -1.3710 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 2.8992 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 2.9632 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 3.5065 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -0.2600 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.2071 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 -2.1737 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 -0.4205 3.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4395 -0.5018 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 -1.7558 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1028 -0.5444 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4374 -1.7134 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.9503 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1160 1.0321 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0943 0.0403 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0199 0.1970 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 2.8466 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 1.7000 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1521 2.4020 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6037 2.0303 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -2.5568 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -1.3985 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.3235 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 1.4011 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -1.6863 -2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -2.8245 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -0.4668 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -0.4887 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -1.6515 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3366 -1.0807 -3.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -3.3280 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -0.9703 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 3.3195 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 3.4264 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1203 0.6067 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 4.9130 0.4185 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 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 37 1 0 0 0 0 9 14 1 0 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-04222010013D 64 68 0 1 0 0 0 0 0999 V2000 2.4534 -1.1953 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -2.3453 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7929 0.1188 1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 4.6979 0.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7442 -0.4261 0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 0.0144 -1.3775 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7061 0.1946 -1.5134 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8627 -1.2457 -0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4361 -0.2023 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 1.2786 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -0.6283 -2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7843 -0.8737 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -1.5407 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2864 0.9461 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1185 -0.4512 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4897 1.7776 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6934 0.8582 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 0.1279 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -1.4061 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 1.8964 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.7913 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -1.1961 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2498 -2.3288 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 -1.0218 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -1.3565 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -0.2077 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -0.8695 2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 -2.0812 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 -2.5993 -1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -1.2923 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1251 3.0491 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.9440 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 3.5729 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.1824 -2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 1.2510 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -2.1205 -1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -0.3482 -3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -0.4574 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -1.7035 -2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4188 1.2130 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 1.1390 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1524 -0.4609 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 -1.3139 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4098 2.0787 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5792 2.6864 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4246 1.2806 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1945 0.7082 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.6588 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 -2.4153 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8519 -1.2522 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 1.5004 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 1.3490 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 -1.7026 2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -2.7355 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -0.4168 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 -0.3620 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5194 -1.5579 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3424 -1.1281 3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -3.2134 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -0.8950 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 3.5293 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 3.3490 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0896 0.5731 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 4.9977 -0.3188 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 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 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-04222010043D 76 78 0 1 0 0 0 0 0999 V2000 3.9283 -0.3981 0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2671 -0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 0.6855 -1.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -1.1152 -0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -2.6301 -1.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -3.3583 -0.5302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -2.4230 0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2129 -0.8885 1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6986 1.9377 1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 2.6100 1.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 3.3557 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -0.4708 -0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7969 0.0554 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 -1.9274 -0.3212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6551 0.3956 0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0354 1.0532 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8868 0.1819 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 -2.0328 -0.7673 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9877 -0.5528 -0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4117 0.2562 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -1.2305 0.0159 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1567 -1.0608 0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4349 0.9076 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2849 0.0376 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9516 -0.3063 0.9858 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5150 1.0251 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2094 1.0564 0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9292 1.6236 -0.2887 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3153 -0.3004 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 1.8723 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 -0.1885 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 -0.7221 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4406 -0.6202 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1955 2.9050 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7188 -0.0821 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8602 -0.9619 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -2.4076 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 0.0912 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3052 0.9086 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9064 2.0797 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8059 1.1556 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7455 -0.5844 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -1.8543 -1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -1.1882 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 1.3169 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3559 -0.2692 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9105 -1.5149 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 -1.3661 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5919 1.6748 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5201 -0.0653 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4194 -0.9860 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0368 0.1952 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 -0.2049 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9951 0.9612 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5236 2.0469 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4994 0.8487 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 1.8557 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 0.2278 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5216 -1.3557 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 2.0490 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 2.2444 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8862 -0.7359 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 0.8632 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 -0.1686 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 -1.7680 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 0.4246 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4273 -1.2134 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8881 2.7179 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 3.6903 -0.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 -2.2924 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 -3.5373 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 -2.9836 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 -1.0013 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9957 2.0572 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 3.5460 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 4.1693 -2.1244 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 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 4 22 1 0 0 0 0 4 33 1 0 0 0 0 5 14 1 0 0 0 0 5 70 1 0 0 0 0 6 18 1 0 0 0 0 6 71 1 0 0 0 0 7 21 1 0 0 0 0 7 72 1 0 0 0 0 8 25 1 0 0 0 0 8 73 1 0 0 0 0 9 27 1 0 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 14 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 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 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 30 1 0 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 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 34 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 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 $$$$ XEO02898 Cobalt Ion M END $$$$ XEO02899 Coladonin -OEChem-04222010073D 58 61 0 1 0 0 0 0 0999 V2000 5.7585 -2.8259 0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 1.3674 0.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -1.5476 -0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3055 -2.9314 -1.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 -0.1903 -0.2448 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8797 0.4225 0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1081 -0.5633 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 0.8851 0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2514 -1.4895 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 -1.8482 0.9453 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1331 1.7600 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -2.4757 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 -0.5293 -1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 2.7764 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 2.2030 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 0.0970 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -0.9076 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 0.3888 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 2.8386 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 1.1034 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7384 -0.0867 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 2.0348 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 -0.3321 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 1.7750 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0179 0.5820 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 0.2616 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9083 -1.8760 -0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8503 -0.8920 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 0.7004 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 1.1142 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -2.0100 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -1.2356 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -1.6014 2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 1.6018 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 2.2105 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -3.3450 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5057 -2.8858 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 -1.3187 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -0.9006 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 0.3336 -2.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2121 3.6788 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 3.0839 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1190 -0.6117 1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 0.4541 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7115 0.9464 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -0.0129 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -1.5994 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6312 -1.3913 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -0.5392 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 0.2151 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -3.2184 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 2.4594 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 3.7735 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -0.8510 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.9646 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 2.5111 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1448 0.9710 0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9061 -1.1384 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 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 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 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 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 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 $$$$ XEO02903 Colistin M END $$$$ XEO02904 Colistin sodium methanesulfonate M END $$$$ XEO02927 Coumarin-3-carboxylic acid -OEChem-04222009443D 20 21 0 0 0 0 0 0 0999 V2000 0.2340 -1.6334 -0.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0084 -2.0697 -0.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 -0.1400 0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.8339 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 0.6683 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 -0.6937 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 1.1066 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 0.2093 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 1.5694 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 -1.1789 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 -1.2445 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 1.0975 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 -0.2737 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 0.7490 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5657 2.1748 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 2.6406 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7855 -2.2450 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 1.8008 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 -0.6337 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 0.1831 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 M END $$$$ XEO02953 Crocin M END $$$$ XEO03038 Cyclobutanamine -OEChem-04222009523D 14 14 0 0 0 0 0 0 0999 V2000 -1.8005 0.0000 -0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -0.0003 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 1.0636 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -1.0637 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 0.0005 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 -0.0005 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 1.9525 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 1.3821 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -1.3823 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -1.9526 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 0.0008 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0654 0.0006 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -0.8140 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 0.8139 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END $$$$ XEO03040 Cynarin -OEChem-04222010063D 61 63 0 1 0 0 0 0 0999 V2000 -2.3415 2.2537 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 1.9228 0.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 3.3462 2.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 3.4363 2.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 3.9191 -2.8308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 3.4785 -2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 0.8036 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -0.2776 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 -5.4635 -0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4158 -4.1299 -1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 -4.5438 1.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4011 -2.3687 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 3.2026 -0.6805 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0091 2.5922 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 2.3564 0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4641 4.4705 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 3.6403 1.5607 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9062 4.2587 1.5955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8288 3.5388 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 1.0964 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.5776 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.2438 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5381 0.3239 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -0.9588 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9817 -0.9351 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -1.9004 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 -1.3139 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 -3.2533 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -1.4386 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -2.5557 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 -0.4305 0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6051 -4.1447 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6721 -2.3299 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 -2.9141 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7398 -0.7891 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6081 -3.6830 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0861 -2.0308 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 3.2824 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 1.6740 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 1.5899 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 4.8012 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 5.2787 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 4.3636 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 5.2189 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 4.1747 3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 3.8751 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 4.1418 -3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 0.6318 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 1.1885 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2084 -1.3067 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -1.7630 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -3.6177 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8340 -0.3918 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 -3.2471 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 0.5376 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4509 -1.9565 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 -0.0935 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 -5.5995 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -4.6056 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1443 -4.0476 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9459 -1.6361 0.1291 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 21 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 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 $$$$ XEO03058 D-2-aminoadipic acid -OEChem-04222009553D 22 21 0 1 0 0 0 0 0999 V2000 3.2127 -1.4662 -0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 0.3037 0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -0.7805 0.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 1.0251 -0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 1.7109 0.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -0.4579 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.1820 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 0.3732 -0.3733 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0080 -0.6326 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -0.2414 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -0.0161 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -1.4650 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6076 -0.5895 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 0.2879 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 1.1939 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 0.4764 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -1.6370 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.7198 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 2.2489 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 1.6500 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -1.8556 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 -0.3916 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO03072 Dalbavancin M END $$$$ XEO03075 Daptomycin M END $$$$ XEO03077 D-Asparagine -OEChem-04222009573D 17 16 0 1 0 0 0 0 0999 V2000 0.7958 -1.5002 -1.0214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -0.8499 0.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -1.0885 0.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 1.7749 -0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5422 0.4364 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 0.7931 -0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5593 1.0062 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -0.5790 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 0.0070 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 0.8987 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 0.8810 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 2.0240 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5157 1.6064 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 1.6743 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 1.3414 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 -0.1493 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -2.3829 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO03078 D-Aspartic acid -OEChem-04222009523D 16 15 0 1 0 0 0 0 0999 V2000 1.5137 -1.5919 -0.6067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 0.1004 0.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 -0.5767 1.4219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -0.8795 -0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 1.7493 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 0.6595 -0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6584 1.0848 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 -0.5349 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -0.0111 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 0.4133 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 1.9597 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 1.3537 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 2.5816 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.5018 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 -2.3640 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2895 -0.5980 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO03083 D-Citrulline -OEChem-04222009593D 25 24 0 1 0 0 0 0 0999 V2000 -1.7262 1.9127 -0.6631 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 1.1525 1.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0302 0.5685 1.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -0.6696 -0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 -1.3778 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 1.0859 -0.8566 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 -0.8686 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.0810 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -0.4131 -0.6477 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3780 -1.5878 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 0.9362 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 0.3421 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -0.1300 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 -1.8064 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 -1.8098 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 -0.1392 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -0.3123 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 -1.7610 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 -2.5387 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -0.7614 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 -2.2914 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -1.1055 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 2.7837 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 0.8845 -1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 1.8591 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END $$$$ XEO03085 D-Cystine -OEChem-04222010063D 26 25 0 1 0 0 0 0 0999 V2000 0.4127 -0.2456 0.9457 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 -0.2405 -0.9335 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -1.5865 -1.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 -1.5855 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 -0.8553 1.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 -0.8541 -1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 1.6873 -0.4318 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 1.6885 0.4265 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 0.6425 -0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7276 0.6424 0.3169 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7151 1.0152 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7096 1.0134 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 -0.6613 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -0.6606 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.5638 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.5649 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 1.1035 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 1.9820 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 1.1050 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 1.9809 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 1.8319 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 2.5739 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 2.5793 0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 1.4840 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 -2.4114 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -2.4098 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO03086 DD13 peptide -OEChem-04222009543D 31 32 0 0 0 0 0 0 0999 V2000 -3.7352 -0.1426 0.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.1939 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.0378 -0.5559 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 0.1674 -0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 0.4445 0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 0.6816 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 0.1538 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5387 0.4003 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -1.2043 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -1.8228 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -0.5961 1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -0.3545 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.8980 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 1.0145 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0874 0.5158 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 1.7620 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 1.2214 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4302 -0.2332 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 0.2051 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 1.4789 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -1.1666 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 -1.8218 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7184 -2.8142 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -1.9442 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4283 -1.6800 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -0.4056 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 0.0141 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -1.4301 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -1.2409 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1748 -0.8364 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 1.0416 1.1330 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-04222010103D 34 33 0 0 0 0 0 0 0999 V2000 4.7948 -1.3273 0.4289 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 0.7636 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 -0.2889 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 0.4214 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 0.5110 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -0.3987 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1568 -0.2402 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 0.3435 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3933 0.5979 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5146 -0.5167 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 -0.0922 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7993 0.2266 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -0.5721 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -1.2262 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 0.7347 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 1.3417 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 0.7749 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 1.4539 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0242 -0.6846 -1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -1.3296 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1783 -1.1897 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 -0.4805 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3417 1.2744 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2589 0.6208 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 1.5696 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 0.8148 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 -1.4380 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 -0.8100 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -0.2883 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8914 1.1367 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8288 0.5083 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 -0.4068 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -1.9042 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 0.5128 -0.4858 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 $$$$ XEO03096 Frog defensin M END $$$$ XEO03171 D-glutamine -OEChem-04222009543D 20 19 0 1 0 0 0 0 0999 V2000 -1.8849 -1.5237 0.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 -0.6801 -1.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 0.1297 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 1.8080 -0.5058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1776 -0.5963 -1.1318 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 0.6331 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 0.7687 0.4835 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9683 0.1008 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0327 -0.5217 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.1186 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5272 1.6059 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -0.0353 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 1.0630 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -0.8589 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9251 0.8010 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 1.8949 -0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 1.5469 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -0.7872 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -0.7770 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 -2.3589 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO03172 D-Histidine -OEChem-04222009513D 20 20 0 1 0 0 0 0 0999 V2000 1.9365 -1.5628 -0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -0.8197 1.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 1.0655 -0.0387 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.6934 -0.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -1.0946 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 1.0917 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 0.6701 -0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0660 0.3805 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 -0.6197 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -0.9313 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 0.1269 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 2.1730 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 0.9063 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 0.5561 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 2.0689 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -1.7837 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 1.8738 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 2.5746 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1764 0.3974 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3426 -2.4111 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 10 16 1 0 0 0 0 11 19 1 0 0 0 0 M END $$$$ XEO03179 Dibenzyl disulphide -OEChem-04222009433D 30 31 0 0 0 0 0 0 0999 V2000 -0.9532 -1.3928 0.3706 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -1.3767 -0.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.0706 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 0.0670 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 -0.1223 -0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 -0.1347 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 1.0062 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 1.0218 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -0.6840 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 -0.7038 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8994 1.1869 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 1.2090 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 -0.5032 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -0.5164 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 0.4324 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 0.4401 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 -0.4060 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 0.8264 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 -0.4405 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 0.8184 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 1.5999 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 1.6259 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -1.4170 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -1.4523 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 1.9149 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 1.9535 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2801 -1.0909 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2851 -1.1154 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 0.5730 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 0.5858 -0.6078 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 $$$$ XEO03180 Dibenzyl sulphide -OEChem-04222009443D 29 30 0 0 0 0 0 0 0999 V2000 0.0069 0.0000 0.0668 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -0.0001 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 0.0000 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7035 -0.0001 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 0.0001 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 1.2079 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 -1.2080 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 -1.2081 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 1.2081 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5716 1.2080 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -1.2080 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 -1.2079 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 1.2079 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1946 0.0003 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 -0.0002 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 -0.8790 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 0.8788 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.8792 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.8792 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 2.1562 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -2.1548 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 -2.1565 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 2.1550 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 2.1486 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 -2.1486 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0572 -2.1483 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 2.1483 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1643 0.0004 1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1616 -0.0003 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END $$$$ XEO03181 Dichloromethane -OEChem-04222009413D 5 4 0 0 0 0 0 0 0999 V2000 -1.4577 -0.3330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -0.3330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2951 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2951 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END $$$$ XEO03183 Diphenylhexatriene -OEChem-04222010053D 34 35 0 0 0 0 0 0 0999 V2000 -4.3636 -0.3406 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 0.3654 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.9502 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 -0.9420 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3395 -1.2346 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 1.2291 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.7709 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 0.8076 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 1.3580 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9985 -1.3726 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6733 -0.8269 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 0.7985 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 0.0558 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -0.0239 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0133 0.4694 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0069 -0.5023 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -0.4213 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.4012 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 1.6681 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -1.6533 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 -2.2472 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1371 2.2475 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -1.8475 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 1.8823 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 2.3655 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -2.3834 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 -1.5186 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4744 1.4760 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 1.1343 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0449 -1.1021 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0520 0.7864 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0399 -0.8371 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 -1.4983 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 1.4779 0.0431 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 $$$$ XEO03184 Diclofenac sodium M END $$$$ XEO03187 DiHydroxybenzofuran -OEChem-04222010103D 17 18 0 0 0 0 0 0 0999 V2000 -0.8440 1.4235 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 -1.9545 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 0.8939 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 -0.5879 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 0.7917 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -0.7950 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -1.4126 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 1.4184 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 0.4543 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 -0.8111 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 0.5794 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.4948 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 2.4974 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 -1.4375 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 1.0178 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -2.7034 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 1.8650 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END $$$$ XEO03191 Diphenyl disulphide -OEChem-04222009453D 24 25 0 0 0 0 0 0 0999 V2000 -0.5561 -1.8321 -0.9736 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -1.9295 0.7083 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -0.6531 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.6458 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -0.9168 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 0.6595 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 0.5336 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 -0.9494 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 0.0062 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.6631 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 1.4567 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 0.0542 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7382 1.1929 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 1.3605 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 -1.8388 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 0.9148 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 0.7571 -2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2133 -1.9616 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -0.1999 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 2.6802 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 2.3811 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8586 -0.1812 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4942 1.9115 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 2.1419 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO03192 Diphenyl methane -OEChem-04222009423D 25 26 0 0 0 0 0 0 0999 V2000 -0.0016 0.0000 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 -0.0001 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 0.0001 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 1.2080 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 -1.2080 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -1.2081 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 1.2081 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 1.2080 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 -1.2081 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 -1.2079 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 1.2079 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 0.0002 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 -0.0003 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.8649 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 0.8649 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3923 2.1566 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 -2.1536 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 -2.1567 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 2.1539 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4615 2.1486 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -2.1486 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -2.1483 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 2.1484 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 0.0002 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 -0.0003 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 M END $$$$ XEO03199 Djenkolic acid -OEChem-04222009513D 29 28 0 1 0 0 0 0 0999 V2000 1.4554 0.4613 -0.2938 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 0.4519 0.2950 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 1.8014 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 1.8018 -0.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6231 0.0959 1.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 0.0973 -1.5684 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 -1.4112 -0.9257 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -1.4114 0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0885 -0.3108 -0.7549 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0871 -0.3109 0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6784 -0.8651 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 -0.8653 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -0.5814 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 0.5229 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 0.5236 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 0.3062 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 0.3054 1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -1.4581 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -1.5155 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -1.4604 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -1.5170 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.2096 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1781 -1.2105 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -1.0362 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -1.9917 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9539 -1.0366 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7507 -1.9923 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 2.3192 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 2.3201 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO03219 Doripenem -OEChem-04222009523D 51 53 0 1 0 0 0 0 0999 V2000 -0.3641 0.4060 1.3163 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 0.2838 0.2905 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 1.9382 0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -1.0165 -1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 2.9412 -1.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 3.1980 0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9319 -0.2274 1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 1.5381 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 0.5743 -0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3765 -1.3095 -1.6699 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 -0.9433 0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4959 0.3689 -1.3098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -0.8739 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6716 -0.5977 0.4180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9506 -1.1473 0.7522 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3903 0.8872 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 0.1779 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 1.0987 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -1.1621 -0.2689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2255 -1.6277 2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 -0.8103 0.3406 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7724 -0.8109 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 -1.4421 -0.6049 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2713 -0.5026 -1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 -2.6395 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 2.5122 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 -0.8137 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 -1.4492 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7745 -0.7329 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 -1.9200 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 -0.6093 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 -1.8967 2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -2.5128 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7291 -0.8596 2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -1.8143 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0021 -1.3887 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 0.2118 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 -2.5142 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 0.5574 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -0.7837 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 -3.2280 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9608 -3.0391 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 -2.7947 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -0.8823 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -1.3055 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5646 0.2443 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -1.3762 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0193 -1.9077 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 3.8905 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0435 1.2116 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9818 -0.4744 -1.6439 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 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 4 19 1 0 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 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 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 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 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 $$$$ XEO03228 D-tert-Leucine -OEChem-04222010073D 22 21 0 1 0 0 0 0 0999 V2000 1.9349 -1.1988 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 0.4293 0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 1.8695 -0.5747 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 -0.1895 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 0.4043 -0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1349 -1.7267 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 0.3656 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 0.1395 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -0.0931 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 0.1331 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -2.1517 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -2.0266 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -2.1939 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.2002 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 1.4396 -0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -0.1254 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -0.2801 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -0.2851 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 1.2171 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 2.1870 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 2.2734 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7745 -1.5105 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END $$$$ XEO03229 D-Tryptophan -OEChem-04222009433D 27 28 0 1 0 0 0 0 0999 V2000 -1.4202 0.8157 -1.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 1.9491 -0.0995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -2.0069 -0.5435 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 -0.3628 0.5749 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1531 -1.1312 0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -0.9814 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -0.1349 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -0.4860 -0.0484 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9789 -0.7100 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -2.2705 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 1.2050 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -0.0093 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 0.8865 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 1.9183 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 1.3185 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8427 -1.9455 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -0.2895 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -1.1883 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -3.2451 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 -2.6678 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 1.6886 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 -0.4754 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 2.9518 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 -1.2629 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -0.1319 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 1.8910 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 1.7056 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO03230 D-Tyrosine -OEChem-04222009513D 24 24 0 1 0 0 0 0 0999 V2000 1.7271 -1.5966 -0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -0.6209 -0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -1.1874 0.4296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.4946 -0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 1.0053 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 0.6553 -0.3537 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3513 0.5693 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 1.4425 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 -0.6940 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -0.7832 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 1.0403 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -1.0962 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 -0.2290 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 2.0908 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 0.5639 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.8245 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.4318 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.3754 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 1.4097 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 2.4746 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1732 1.7199 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -2.0874 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -2.5357 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 -1.5256 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO03246 Elliptophenone A -OEChem-04222010123D 56 57 0 0 0 0 0 0 0999 V2000 2.8239 0.5493 -1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 0.3585 2.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.6795 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6616 0.2668 2.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 0.8338 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 0.5391 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 2.3514 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 0.2741 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 0.2757 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -0.6011 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -0.3187 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 -0.8476 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 2.6611 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4142 -0.9345 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 -1.1543 -3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 -0.2732 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 3.3679 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 -1.6769 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -0.7673 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -1.0328 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -3.1595 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 3.9644 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 3.6466 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 -2.0949 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7125 0.0925 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -2.5628 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -0.3753 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 -1.7030 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 2.8019 1.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 2.8142 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.0336 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 0.9794 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -1.4645 1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4141 2.3169 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -0.4598 -3.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 -2.1342 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -1.3129 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -1.7827 -2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -3.5743 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -1.7245 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -0.1308 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3780 -0.7951 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -3.3837 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 4.0519 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 3.3542 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 4.9683 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 3.1340 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 4.7208 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 3.3128 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -3.6719 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8776 0.8000 2.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -2.7769 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 1.1284 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 -3.5965 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 0.2943 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2443 -2.0672 -0.8241 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 14 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 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 34 1 0 0 0 0 14 18 2 0 0 0 0 14 33 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 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 2 0 0 0 0 19 25 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 39 1 0 0 0 0 21 43 1 0 0 0 0 21 50 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 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 $$$$ XEO03263 Ephedrine -OEChem-04222009433D 27 27 0 1 0 0 0 0 0999 V2000 -1.1049 -0.8064 -1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 0.0085 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -0.0866 0.6924 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8642 0.1875 -0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6213 0.1641 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -1.4751 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 1.3370 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -1.0297 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 1.3145 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6239 1.3155 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6813 -1.0510 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 0.1217 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 0.6531 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 1.1587 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -1.5616 1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -1.6658 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 -2.2738 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -0.7226 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 2.2706 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -1.9606 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -0.6946 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 1.4059 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 2.1323 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 1.4590 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 2.2283 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 -1.9811 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 0.1048 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END $$$$ XEO03271 Erythritol -OEChem-04222009563D 18 17 0 1 0 0 0 0 0999 V2000 0.9400 -0.9642 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -1.4335 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 0.4937 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7196 0.9795 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -0.4595 0.2498 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7316 -0.1953 0.5195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5975 0.8091 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3557 0.7703 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 -1.2331 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8575 0.1899 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 1.5822 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 1.2206 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 1.7461 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3497 0.3529 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -1.7578 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 -1.2397 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 0.1220 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 1.3774 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END $$$$ XEO03323 Esculin -OEChem-04222010023D 40 42 0 1 0 0 0 0 0999 V2000 1.7534 -0.4945 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 1.5963 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 1.0068 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 -1.8465 -0.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 2.4628 -1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -3.1718 0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -0.2182 0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 1.4774 2.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3609 -1.0307 -0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 0.4136 -0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0958 -0.9011 0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0663 1.3756 -0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6733 -1.4649 -0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7045 0.6814 -0.3154 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5422 -2.7146 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 1.1490 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 0.7524 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 1.0911 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 0.2924 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 0.2400 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.6338 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 -0.1338 -1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 -0.5662 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2067 -0.6305 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 0.2346 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 -0.7342 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2938 1.8064 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 -1.7288 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4151 0.4187 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 -3.5178 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -2.5012 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 0.3668 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -2.0065 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 2.1005 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 -2.4475 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 0.8176 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 0.5819 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8077 -0.0952 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0909 1.3675 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1056 -0.8859 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 32 1 0 0 0 0 4 11 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 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 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 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 $$$$ XEO03324 Esculin hydrate M END $$$$ XEO03340 Ethane-1,2-diamine -OEChem-04222009343D 12 11 0 0 0 0 0 0 0999 V2000 1.8583 0.1559 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -0.1560 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -0.5149 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 0.5150 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 -1.1646 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 -1.1509 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 1.1509 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4897 1.1646 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 0.7259 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -0.5417 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.7259 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 0.5415 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END $$$$ XEO03352 Ethyl acetate -OEChem-04222009433D 14 13 0 0 0 0 0 0 0999 V2000 -0.2577 -0.4782 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 1.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 0.4499 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 -0.3197 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 0.0789 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -1.0053 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 1.0804 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 1.0807 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 0.3609 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 -0.9687 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -0.9690 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -1.6188 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -1.6175 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -0.5553 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END $$$$ XEO03357 Ethyl gallate -OEChem-04222009453D 24 24 0 0 0 0 0 0 0999 V2000 -2.5118 0.2584 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 -1.9470 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 2.6524 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 0.7412 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -1.9990 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -0.4171 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 0.9374 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7296 -1.3828 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -0.9939 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 1.3262 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.3605 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -0.8229 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 -0.0127 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 1.2993 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 1.7135 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -2.4424 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -0.5901 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -0.5908 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 1.1289 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 1.8955 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 1.8961 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 -1.5008 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 3.1731 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 1.7135 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 M END $$$$ XEO03369 Evodiamine -OEChem-04222009573D 40 44 0 1 0 0 0 0 0999 V2000 -2.2651 -2.6378 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -1.5213 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 0.8295 1.3131 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5381 1.1861 0.6716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -0.2394 1.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8804 -0.0067 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6874 -0.9898 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -2.6563 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -2.4213 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -0.3614 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -1.6064 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 0.8208 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7599 1.0003 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -0.3476 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 1.9610 2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 -0.8145 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 1.9610 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7601 1.9293 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6392 -0.3685 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 0.1048 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 1.4552 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 1.9442 -1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 0.7789 -1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.4469 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -3.5955 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -2.7283 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -2.6563 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -3.0915 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 2.0754 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 2.1768 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 2.8555 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 1.7547 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -1.8643 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 2.9016 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 2.9814 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -1.2729 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9632 -0.2402 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 2.1521 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 2.8448 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1113 0.7610 -2.5333 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 0 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 $$$$ XEO03385 Fenclonine -OEChem-04222009363D 23 23 0 1 0 0 0 0 0999 V2000 4.5349 -0.6804 -0.4304 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7641 -1.6143 -1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -1.2077 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2806 1.4660 -0.2652 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 1.0138 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 0.6367 -0.3644 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3200 0.5872 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -0.6661 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 1.4584 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -0.8046 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -1.0597 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 1.0648 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -0.1942 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 0.5848 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 2.1023 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 0.8016 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 -1.3463 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 2.4396 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 1.3243 0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 1.1876 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 -2.0436 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 1.7492 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -2.5519 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO03387 Ferric chloride M END $$$$ XEO03388 Ferrous M END $$$$ XEO03403 Fraxin -OEChem-04222010023D 44 46 0 1 0 0 0 0 0999 V2000 1.7176 0.6422 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 -0.7742 -1.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 -2.0795 -0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1221 0.0825 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 -2.9504 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 2.9292 1.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 1.7523 -0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -2.9588 -0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7312 -2.6007 1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7726 4.0092 -1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6668 -1.4652 -0.0138 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0347 0.0021 0.2069 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3584 -1.5965 -0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8426 0.7829 0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2660 -0.7067 -0.2001 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1487 2.2725 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -0.6080 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 0.6598 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.7080 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 0.8557 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -1.5303 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 -0.2516 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 2.2062 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 3.2356 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 3.0536 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 -3.2539 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -2.0026 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3724 0.4396 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -1.3569 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 0.4147 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -1.0692 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9852 2.4616 1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 2.7132 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 -1.9673 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -0.2968 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -3.1808 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 2.7485 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 -0.1273 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 2.3629 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 4.2464 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -3.5895 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -4.1089 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -3.6184 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -2.5735 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 12 1 0 0 0 0 4 35 1 0 0 0 0 5 13 1 0 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 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 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-04222010123D 66 70 0 1 0 0 0 0 0999 V2000 -7.5203 -0.5977 -0.4674 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3950 0.5098 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -3.3253 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0117 0.9588 1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9937 1.6590 -0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 1.3011 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -3.4322 0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 0.7979 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6431 -1.1891 -2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 0.1444 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -2.0512 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 0.1304 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 -2.5768 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -0.9797 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 -2.3439 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -2.3423 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 1.3705 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7895 -3.4002 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -0.8346 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -3.1504 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 0.3972 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 -3.6805 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 1.5041 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 -2.7080 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2502 1.4962 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7061 1.0693 0.2877 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0429 -1.3133 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 -3.3865 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -0.5973 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6524 2.0956 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4129 -2.6704 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3937 -1.2757 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 1.6416 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 3.0974 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 3.9921 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 3.5684 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6441 5.3580 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 4.9342 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 5.8291 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -1.7180 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -0.9977 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 0.8075 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 0.6009 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -1.9459 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 2.2545 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 -1.6830 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -3.8221 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -4.3138 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 2.4916 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -4.3366 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0457 1.6259 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 2.4433 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 0.0763 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1109 -0.8357 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -4.4731 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5486 3.0696 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 2.2095 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3357 -3.1983 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 1.2208 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 1.8286 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 2.3313 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 3.6455 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4758 2.9148 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 6.0548 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9374 5.3025 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 6.8927 0.0357 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 4 26 1 0 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 $$$$ XEO03413 Furanone -OEChem-04222009543D 10 10 0 0 0 0 0 0 0999 V2000 0.0557 -1.1632 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 0.0624 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 1.2372 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4379 0.5788 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 0.0151 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.7302 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 1.8258 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 1.8256 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 1.0778 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -1.5117 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 M END $$$$ XEO03415 Furanone C-30 -OEChem-04222010083D 11 11 0 0 0 0 0 0 0999 V2000 -1.6097 -2.0409 0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 0.6370 -0.0015 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 1.1673 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 0.2176 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 0.5799 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -0.8409 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -1.1591 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 0.1157 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 1.3233 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -2.1326 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 2.4061 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 M END $$$$ XEO03422 Furvina -OEChem-04222010053D 15 15 0 0 0 0 0 0 0999 V2000 4.0825 1.4551 -0.4544 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 2.0416 0.4252 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 0.4533 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -0.9746 -0.8450 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.7967 0.6443 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 -0.0282 -0.1016 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7025 -0.6645 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5724 -1.6143 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -0.7690 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8647 -1.0436 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 0.2144 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 0.2854 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -2.5977 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -1.7757 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -1.5005 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 M CHG 2 4 -1 6 1 M END $$$$ XEO03423 Fusidic acid -OEChem-04222010013D 85 88 0 1 0 0 0 0 0999 V2000 -1.2813 1.9280 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -3.0258 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 1.4292 -1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -0.9052 -1.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -1.4881 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 -4.9816 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -0.9013 -0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0082 0.5248 0.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1844 -1.2595 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5590 0.9120 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5174 -0.1860 0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7026 -0.1379 -0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6500 -1.8998 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 1.6265 0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1522 -1.6063 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 1.2196 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -2.5016 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 2.2585 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 0.1565 0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0549 -0.9485 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -0.7763 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 -2.2601 -0.7359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1368 -1.4868 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 1.0713 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 2.6342 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3547 1.5261 -0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9526 -0.9239 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -0.1711 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.2913 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -0.9281 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -4.3845 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 1.7702 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -5.0587 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 3.2029 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 4.3020 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 5.6636 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 4.3144 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 0.4194 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -0.1962 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -0.0063 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 -1.9013 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -2.9248 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 2.5461 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 -2.3259 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -1.8224 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 1.2054 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 2.0112 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -2.5709 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.4221 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 2.2187 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 3.0790 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 0.2114 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 -1.9038 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -0.1475 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.8380 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -2.5136 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -1.5688 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -0.6827 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 -2.4213 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 0.1415 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 1.8524 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 1.3501 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 2.8914 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 3.5411 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3885 1.8047 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7137 -1.1448 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 -1.8554 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9991 -0.6037 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 2.6607 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 1.3039 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 1.9005 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 1.4758 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 1.6338 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.1682 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -4.7817 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -4.7751 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -6.1434 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -1.3963 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 3.3343 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 5.6190 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 6.3008 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 6.1417 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 3.3305 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 4.6706 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 4.9838 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 69 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 3 26 1 0 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 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 21 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 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 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 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-04222010133D 58 62 0 0 0 0 0 0 0999 V2000 -2.5648 4.3101 2.1105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 1.0342 -2.6824 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 1.8551 -2.0780 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 -2.1207 0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 0.0640 1.2062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6688 -4.3682 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -1.0774 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -3.1267 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -2.5771 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 -1.0976 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -3.8243 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -3.2957 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 0.8888 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 0.3828 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 0.1538 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 0.7202 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 0.7770 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 2.1754 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 2.0108 0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2376 2.7238 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 -0.0364 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 0.0726 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 1.8456 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 0.4369 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 2.2098 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 1.5054 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 0.0349 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -0.8567 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0919 -0.3186 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 3.3529 -1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 -0.7142 -2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 -1.6058 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0464 -1.5347 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 -3.2483 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -2.6646 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -1.7231 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 -3.8620 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -3.7228 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -3.1264 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 -4.6413 2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4775 -2.5859 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 -0.4862 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5136 1.1963 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.8184 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 2.7266 2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 2.4640 0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 -0.7572 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 2.4069 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7461 -0.9262 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3078 -0.5785 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 0.2855 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0542 -1.2558 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 4.2141 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 3.0748 -3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 3.6602 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3696 -0.6706 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 -2.2447 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 -2.1181 -2.0096 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 35 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 36 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 38 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-04222010093D 42 43 0 1 0 0 0 0 0999 V2000 1.1508 -1.6570 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -1.1908 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 -1.0258 -1.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -0.9641 0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 2.7621 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -1.3258 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -0.8746 -0.4340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2273 1.0464 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 0.5775 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 -0.4644 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 1.5596 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 0.0304 -0.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5366 -2.8157 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -1.1673 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 0.9916 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 1.4409 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 1.7431 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -0.2754 1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 0.6205 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 0.9887 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -3.4586 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -3.1563 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 -2.9978 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -1.8095 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -0.1387 2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -1.4401 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 2.0347 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 1.1814 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 2.5180 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 0.9263 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 1.4255 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 1.5106 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 2.8332 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -0.9876 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7819 -0.7727 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -1.8391 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2752 0.6808 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 1.6271 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -0.0264 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7448 1.4917 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 1.7026 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 0.7277 2.5784 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 3 7 1 0 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 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 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 $$$$ XEO03469 Gallium cation M END $$$$ XEO03481 Geranium oil -OEChem-04222010053D 41 40 0 0 0 0 0 0 0999 V2000 1.2237 0.8909 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 1.8908 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 1.5629 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 0.2013 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 1.7254 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -0.9484 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8632 1.9488 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 1.6559 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -2.0212 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 2.1514 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -3.0815 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -2.2778 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5484 0.9002 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -0.4900 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -1.5985 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -0.6223 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 -1.8879 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9587 2.3573 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.7131 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 0.1166 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 0.1718 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 -0.8897 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 1.9830 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 2.4154 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 0.6757 -1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 1.8119 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 2.8101 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 2.6366 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -3.1766 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -2.8563 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -4.0488 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -3.2541 -1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3377 -1.5395 -2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 -2.2855 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -1.3756 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -1.7229 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -2.5644 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 0.2566 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 -1.9702 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 -2.7930 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -1.8646 0.5004 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 $$$$ XEO03488 GLK-19 M END $$$$ XEO03489 Glucose -OEChem-04222009383D 24 24 0 1 0 0 0 0 0999 V2000 -0.6679 1.1587 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -2.4483 -0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8623 -2.0693 0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 0.5414 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 2.6552 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 0.9717 -0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -1.2470 0.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0856 -1.0709 -0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2211 -0.0621 -0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6082 0.3151 0.1839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6388 1.4132 -0.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6550 -0.1577 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4248 -1.3522 1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -1.2487 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -0.0098 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 0.3598 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 1.5141 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 -0.1535 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -1.0581 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -2.3615 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -2.9356 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 0.4989 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 2.5033 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 1.7652 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END $$$$ XEO03492 Glycinamide hydrochloride M END $$$$ XEO03523 Hamamelitannin -OEChem-04222009563D 54 56 0 1 0 0 0 0 0999 V2000 0.5868 0.3618 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 3.1458 0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 1.0157 -1.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 0.9863 2.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 1.3153 0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 0.7321 -0.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 2.5710 0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 2.4125 -0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7424 -1.0776 0.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 -3.3656 -0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6619 -0.0935 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -3.4024 -0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3109 -3.4400 -0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1967 -2.7303 0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 2.0901 0.1731 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4418 1.7747 -1.2108 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7713 0.8881 -0.9061 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6921 0.7911 0.9149 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4611 2.4883 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 1.6397 -0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 1.4969 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 1.2493 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3168 0.1968 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 0.2010 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 -0.9910 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 0.1630 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1623 -1.1259 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 0.5432 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 -1.0585 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2619 -2.2125 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5164 -0.4412 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 -2.1102 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 -2.2462 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2789 -1.7678 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 2.6646 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 0.0239 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 -0.0140 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 3.0074 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 3.1731 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 2.0712 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 2.4393 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3713 3.9469 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 0.8028 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 0.1209 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 -0.9969 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2814 1.0853 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -1.4047 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7626 1.5766 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0716 -0.1652 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 -3.1505 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6538 0.8646 1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -3.4512 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6487 -4.1499 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8630 -3.5849 0.3039 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 $$$$ XEO03533 HE4 peptide -OEChem-04222009423D 24 23 0 0 0 0 0 0 0999 V2000 -4.3245 0.3041 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 0.4267 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6473 -0.4710 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9089 -0.3541 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9305 0.3581 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.5421 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -0.5247 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.2812 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 1.0746 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 1.0866 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -1.1186 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -1.1246 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.9828 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9245 -1.0332 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 0.9963 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 1.0416 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 1.1958 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 1.1880 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -1.1379 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -1.1882 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 -0.9278 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.3774 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 -0.9116 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 0.8238 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 M END $$$$ XEO03545 Heptadecanoic acid -OEChem-04222009443D 53 52 0 0 0 0 0 0 0999 V2000 10.1241 0.5848 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1064 -1.4481 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -0.2874 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 0.5053 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.5418 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 -0.3787 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 -0.3066 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 0.4591 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 0.5744 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 -0.4221 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 -0.2737 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5119 0.3676 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.5587 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7984 -0.4600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5239 -0.2885 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0710 0.3862 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 0.5907 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3138 -0.4740 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 -0.2298 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -0.8860 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -1.0023 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 1.1969 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 1.1210 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 1.1666 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 1.2253 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 -0.9505 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -1.1034 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -0.9449 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -0.9697 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 1.1994 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 1.0129 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 1.2252 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 1.2252 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1712 -1.1544 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 -0.9928 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -0.9184 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 -0.9379 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 0.9342 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5255 1.1107 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2591 1.2342 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 1.1918 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8128 -1.1799 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7826 -1.0459 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5333 -0.9254 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -0.9607 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0426 1.1374 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1284 0.9254 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7710 1.2611 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7877 1.1910 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3868 -1.2205 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2998 -0.9972 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2130 0.1490 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9634 0.0776 -0.0075 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-04222009443D 77 81 0 1 0 0 0 0 0999 V2000 3.4756 0.0511 -0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8137 -1.9432 0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -4.1175 1.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 -2.8194 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 2.3495 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8905 -0.6248 -2.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 1.8741 -2.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1104 -2.9867 3.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -1.7317 2.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -3.4208 0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 1.7749 -0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 4.7043 2.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6411 4.4151 2.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 -0.7086 -2.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 -1.1964 0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -1.2695 -0.6167 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0268 -1.5315 -1.0655 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4834 -0.4727 -2.0692 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1894 0.9377 -1.5580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1581 -2.1987 2.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3505 -2.8244 1.8692 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0738 -2.1683 1.6844 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3561 -3.5520 1.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7511 1.0581 -1.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1489 -2.2438 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -4.1148 0.4401 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2793 -5.5538 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 2.6478 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 2.0785 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 2.3737 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 3.5198 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 1.6681 0.2753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1487 3.2646 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 3.0370 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 3.8347 1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 3.6298 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3862 1.0311 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 0.1998 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 1.2758 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 -0.3866 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 0.6892 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 -0.1420 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 -0.4075 -4.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 -1.3657 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7023 -1.5352 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -0.6387 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8968 1.2150 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 -1.1809 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -2.9849 2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -1.4457 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -4.2227 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 0.9562 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -2.1320 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -3.2765 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -3.5159 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0798 -5.6312 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -6.2125 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 -5.9343 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 -2.8315 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3318 -0.4657 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 1.6394 -3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -2.9346 4.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0014 -0.8565 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -2.8408 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 1.4130 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 3.9598 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 0.9939 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 2.9427 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 3.7335 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 0.0139 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8346 1.9298 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 4.7960 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 0.9262 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 -1.2511 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7390 0.6597 -4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 -0.7787 -4.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4306 -0.9415 -4.4255 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 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 19 1 0 0 0 0 7 61 1 0 0 0 0 8 20 1 0 0 0 0 8 62 1 0 0 0 0 9 22 1 0 0 0 0 9 63 1 0 0 0 0 10 23 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 32 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 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 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 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 31 2 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 36 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-04222010073D 36 36 0 0 0 0 0 0 0999 V2000 -0.7135 0.4042 0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 2.4165 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -2.8033 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.3327 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -1.3890 -0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 0.4239 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5441 -0.6302 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -0.1146 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9699 -0.0851 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 0.9593 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9985 -1.1846 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.5476 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 1.2451 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 1.2774 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -0.8090 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -1.4642 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 0.6220 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -0.7488 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 0.8268 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 1.2609 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3819 -1.0490 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 -1.4570 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 -0.5011 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -0.9671 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 0.7028 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1315 0.3677 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 1.3149 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 1.8044 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0111 -0.7744 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8813 -1.6411 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8997 -1.9701 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 2.3446 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -1.3806 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9062 -3.0899 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 2.2643 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8928 -0.7358 -0.6061 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-04222010093D 54 58 0 1 0 0 0 0 0999 V2000 2.0028 -0.2028 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -2.7268 -0.8221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 -3.2229 -2.0764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 -0.0188 -0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 2.9883 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 2.9524 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -0.7045 2.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4314 0.6766 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 2.5014 -2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2545 -0.9122 0.5169 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3895 -1.7345 -0.7752 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3443 0.1215 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -2.4937 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 -0.9851 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -2.2126 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -0.5008 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 1.0920 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 -1.2610 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 0.1030 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -2.9796 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 -2.5017 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -0.7545 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 2.0446 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 1.0555 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3537 2.0264 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -1.0164 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 0.4917 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 0.2964 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -0.4911 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 0.8396 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 1.2332 -1.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 1.7776 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1778 1.5812 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 2.9374 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -1.5879 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -1.1112 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -3.2162 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 -1.8304 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 0.4639 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 1.0687 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -0.6475 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -3.9433 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -3.1059 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7536 1.0298 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 -2.5827 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.6019 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5528 1.3837 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1745 2.0115 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7817 2.7852 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 3.7569 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 3.1141 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0374 2.0085 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2810 1.1313 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2843 2.5367 -3.2815 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 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 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-04222010033D 53 56 0 1 0 0 0 0 0999 V2000 -1.0680 2.4696 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6231 0.4701 1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 1.6028 0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 3.7970 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -0.5008 0.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 4.5391 -1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -1.7534 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6635 2.0531 1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2043 2.4313 0.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -1.2353 -1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -3.2482 -2.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -4.9605 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7627 1.6571 -0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3094 3.1115 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8749 0.8914 0.5739 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8137 3.1605 -0.8687 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3962 1.0837 0.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2802 4.5867 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 0.0022 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 -1.2410 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.9120 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0213 0.3671 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0526 -0.9432 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -2.2137 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.1463 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.4840 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -2.2763 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -3.0726 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3734 0.6033 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4062 -0.7092 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -3.1973 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -3.9935 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -4.0559 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 1.1725 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 3.6273 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 1.2101 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 2.6673 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 0.6134 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 5.1089 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 5.1655 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 0.6646 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 3.7143 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.9378 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 4.0127 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -2.5074 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.6158 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -3.0358 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 1.2028 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 -4.6564 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 2.7035 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -2.1514 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6538 -3.9398 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -5.4677 0.8516 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 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 14 1 0 0 0 0 4 42 1 0 0 0 0 5 15 1 0 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 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 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-04222009443D 30 33 0 0 0 0 0 0 0999 V2000 0.9605 -2.9585 0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -2.2863 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -1.6601 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 0.9185 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -0.5290 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 0.3838 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -0.2433 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -0.3514 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -1.7773 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -0.3626 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -1.1607 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 0.8612 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 1.7690 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 0.2318 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -0.6520 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 2.3661 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 1.6074 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 1.8685 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 0.3627 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 1.6122 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -2.4240 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 2.3802 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -0.3580 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 -1.6160 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 3.4339 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 2.8341 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 2.0917 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 0.1902 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 2.3882 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -2.8297 0.5956 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 27 1 0 0 0 0 18 20 1 0 0 0 0 18 26 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 $$$$ XEO03644 Indole -OEChem-04222009303D 16 17 0 0 0 0 0 0 0999 V2000 1.5610 1.1123 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.1056 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 1.4123 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -1.4182 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 0.6938 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.6998 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 2.0807 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 -2.1155 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 2.4972 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -2.5043 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 0.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0829 1.2317 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -1.2365 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 M END $$$$ XEO03645 Indole-3-acetaldehyde -OEChem-04222009303D 21 22 0 0 0 0 0 0 0999 V2000 2.7583 -0.7881 1.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3475 2.0309 0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -0.1451 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 0.4299 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 0.8805 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.7687 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 -0.2732 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -1.4439 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 0.6716 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1364 -1.6677 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.6248 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -0.8388 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 2.5589 -0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 2.9375 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -1.1027 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.4102 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -2.2686 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 1.4827 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -2.6673 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -0.8212 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -1.3300 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END $$$$ XEO03647 Indole-3-carboxyaldehyde -OEChem-04222009443D 18 19 0 0 0 0 0 0 0999 V2000 -3.6008 -0.6195 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 1.8855 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -0.3272 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 0.8966 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -0.0375 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 1.3308 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -1.5164 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 0.9908 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -1.4376 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 -0.2022 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -0.9632 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 2.8775 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 1.9639 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.4882 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 1.9520 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -2.3517 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9697 -0.1642 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -2.0345 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO03648 Indole-7-carboxylic acid -OEChem-04222009523D 19 20 0 0 0 0 0 0 0999 V2000 3.2142 -0.1689 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 1.8185 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 1.6683 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 0.3450 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 -0.4181 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 -0.2290 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.4929 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -1.8231 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 1.7677 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 -1.6245 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.4112 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0778 0.5823 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1463 2.4537 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 0.2438 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -2.4483 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 2.7354 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -2.1417 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 -3.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 0.3899 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO03649 Indolicidin M END $$$$ XEO03655 Isoeugenol -OEChem-04222010003D 24 24 0 0 0 0 0 0 0999 V2000 -1.9658 1.5920 0.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.8557 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 -0.5725 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 0.4741 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 0.5651 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -1.8008 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8347 -0.7544 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.8918 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 -0.4782 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 0.6534 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 0.7014 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3226 2.3675 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 1.5348 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -2.6980 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -2.8548 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -1.4151 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 1.6097 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 1.0860 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 1.3687 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -0.2850 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 1.7730 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 2.7472 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 3.2178 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 -1.7791 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END $$$$ XEO03656 Isohydnocarpin -OEChem-04222010123D 54 58 0 1 0 0 0 0 0999 V2000 2.7006 1.7088 0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -2.2331 -1.8985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 3.6512 1.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -0.3910 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 -1.1224 -1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1223 -1.3025 1.6048 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 1.9762 -1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7561 0.3448 -1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 -3.4500 1.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -0.4211 -0.5646 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2159 0.6759 -0.4167 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9355 0.3981 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 1.5776 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 -1.0619 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 0.1466 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 0.1131 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4318 2.5066 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.0451 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 2.2335 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5308 -0.2516 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 0.0572 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 0.7729 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7404 -0.7391 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 -0.4305 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 -0.8285 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 1.5878 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 -0.7344 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 0.0306 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0202 1.2601 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -1.9059 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8079 -0.3678 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2737 -2.3074 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2059 -1.5398 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4249 -0.9989 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -1.1886 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3985 1.1802 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -0.3890 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -1.3670 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 -0.8158 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 2.9472 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 -0.1568 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 0.3508 2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -2.6242 -2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -0.4972 3.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 4.1675 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 2.4870 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -2.5055 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0842 -1.2920 2.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2468 -1.8517 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 -1.3500 -3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 0.0461 -2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -1.6439 -2.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3659 1.1353 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6218 -3.5755 1.4961 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-04222010083D 57 61 0 1 0 0 0 0 0999 V2000 -1.3346 -0.2123 1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -0.6402 -0.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3627 0.7413 -0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -2.9347 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 0.9394 3.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 -2.5510 0.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8322 -1.0137 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0729 2.1550 -0.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 3.6498 -0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8913 0.0900 -0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -0.8048 0.3171 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7177 0.1397 1.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9525 -0.5615 -0.7741 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4358 -0.5684 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 -1.6579 0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6824 -0.3995 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 -0.5963 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8343 -0.5626 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.4010 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 0.0443 2.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -0.7372 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 -1.5715 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6287 -0.7503 -2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -0.2091 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7156 0.8695 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 0.6973 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7466 -1.5992 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9493 0.0027 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 2.1684 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6460 0.9208 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1089 -1.3757 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5954 2.3832 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 1.3019 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5586 -0.1159 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0760 3.1595 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 -1.8487 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 1.1848 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -0.7047 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -1.5576 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 -0.2500 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -0.9618 3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 0.3040 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -0.8649 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 -0.8918 -2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 1.4646 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -2.5857 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 3.0142 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -3.5961 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 -2.1920 0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5233 1.4676 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 1.8389 3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 -1.8680 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 3.6135 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3691 -0.7375 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 4.0758 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 2.9029 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 3.3846 -0.1205 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 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 22 2 0 0 0 0 7 28 1 0 0 0 0 7 52 1 0 0 0 0 8 30 1 0 0 0 0 8 35 1 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 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 $$$$ XEO03704 Kaurenoic acid -OEChem-04222009523D 52 55 0 1 0 0 0 0 0999 V2000 -2.8575 1.5954 1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -0.3978 1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 0.7980 -0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0507 -0.6078 -0.5759 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4701 -0.7770 -0.1331 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2736 0.4765 -0.6428 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2341 0.8963 1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 1.9550 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -0.0771 1.1223 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6592 1.7847 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 -1.7787 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 0.9537 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 0.3777 -0.5011 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0683 -2.0328 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 -1.5091 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 0.3054 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -0.9948 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.9297 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -2.1755 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 1.5494 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 0.4512 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.1371 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -0.6717 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.5029 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 0.6427 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 1.9131 1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.0556 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 2.9051 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 0.0669 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 1.8201 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.6561 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -1.9876 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 -2.7138 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 2.0123 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 0.4789 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -2.9518 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8348 -1.9922 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 -1.7088 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -2.2228 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.3240 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -1.7831 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 -0.0955 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 -0.8533 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -1.0725 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8462 -2.4289 0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -3.0279 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 1.6170 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 1.4107 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 2.5227 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 -0.3245 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 0.4569 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 1.6611 2.4514 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 0 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 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 13 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 15 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 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 0 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-04222010123D 53 54 0 1 0 0 0 0 0999 V2000 4.0087 -0.1749 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 -0.6130 0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7434 0.4837 -0.6732 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7476 -2.0414 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 1.9583 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -0.2696 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -2.3732 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 2.5525 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 2.5347 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2505 -1.8019 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 0.3571 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7482 -2.4424 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 1.8317 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9764 -0.1892 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 1.9636 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -1.7263 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 3.2166 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9173 0.2241 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -3.9403 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 0.9603 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4613 -0.5105 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 0.2511 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -2.7093 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 -2.2695 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 2.4693 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 2.1781 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.6502 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -1.0690 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0396 -0.1379 2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.9785 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -3.4588 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 3.6000 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.0447 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -0.7203 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -0.2241 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 0.2106 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 0.1649 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 2.2657 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 2.4241 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 1.5207 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -1.9939 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 -2.1434 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 4.1959 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 3.3939 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 2.6156 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -4.3313 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -4.4679 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -4.2022 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8204 0.9184 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5003 2.0208 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 0.5216 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -0.6009 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -1.0406 2.1705 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 0 0 0 0 3 5 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 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 0 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 $$$$ XEO03712 KR-12 peptide M END $$$$ XEO03726 L2 peptide M END $$$$ XEO03730 L3 peptide M END $$$$ XEO03735 L4 peptide M END $$$$ XEO03736 L-4-Carbamoylphenylalanine -OEChem-04222010003D 27 27 0 1 0 0 0 0 0999 V2000 -2.2757 -1.6359 -1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -1.3489 0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 0.5686 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 1.3407 -0.2669 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -1.5128 0.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 0.9830 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 0.5948 -0.3606 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3685 0.6560 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -0.5842 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 1.6030 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 0.0568 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.8860 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 1.3013 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 -0.8786 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -0.2577 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 0.4938 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 2.0616 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 0.8261 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -1.3236 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 2.5738 -0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7951 -1.8698 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 2.0521 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 2.3400 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 1.1966 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -2.5839 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -2.2404 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.7541 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO03757 L6 peptide -OEChem-04222010073D 35 38 0 0 0 0 0 0 0999 V2000 -5.2379 0.7496 0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 2.6930 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -1.8228 0.5668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 0.1316 -2.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9464 0.4312 0.4679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.1884 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 -0.5075 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 1.1683 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -1.2397 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 0.5259 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 2.1867 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 -1.8532 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 1.8614 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 1.5228 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -0.9258 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8599 -2.5756 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -2.8778 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 0.2705 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 0.1683 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 0.3202 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -0.0740 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.2249 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 -0.1695 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3334 -0.0201 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 3.2339 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -2.1395 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 2.6612 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -3.3902 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -3.9139 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 0.5107 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9118 -0.1938 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 0.7822 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.3410 3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6732 -0.3601 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 -0.0945 2.5094 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 $$$$ XEO03767 Laccase M END $$$$ XEO03778 Lactoferrin M END $$$$ XEO03793 L-amino-acid oxidase -OEChem-04222010123D 25 25 0 1 0 0 0 0 0999 V2000 -2.4974 0.2074 -0.0551 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -1.1426 -1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 -0.3992 -0.5624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 0.6313 1.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 2.3437 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -2.1091 0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 -0.9529 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4199 0.1137 -1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 1.5711 0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 0.7543 0.6624 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0523 -0.5864 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4678 1.1683 -0.5569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9189 -1.6422 -0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4029 0.0427 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -0.9669 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.5578 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 1.4000 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 -2.4981 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.3301 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -0.1608 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9493 0.3860 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 2.5772 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 -3.0182 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -0.7857 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 0.5114 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END $$$$ XEO03809 L-Aspartate -OEChem-04222009393D 16 15 0 1 0 0 0 0 0999 V2000 0.8765 -1.7477 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 0.2085 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -0.5891 -1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 -0.7792 0.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 1.6788 0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 0.6375 0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5957 1.1159 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 -0.5980 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 0.0732 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 0.4158 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 1.3530 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 2.0203 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 1.3992 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 2.5341 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -2.5417 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -0.4573 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 M END $$$$ XEO03812 L-Canavanine -OEChem-04222009563D 24 23 0 1 0 0 0 0 0999 V2000 -1.4798 -0.2060 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -1.5636 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -0.0262 -0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3868 1.7768 -0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 0.5679 0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9405 0.4673 0.1444 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 -1.3457 -0.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 -0.2403 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 0.4758 0.4057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3271 0.5422 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -0.3638 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -0.0844 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -1.2074 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 -0.4988 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 0.6275 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 0.7772 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 1.4835 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 1.6621 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2858 2.1951 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 -2.1030 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 1.3950 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 -0.0335 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 -1.7832 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9236 -1.8742 -0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO03813 L-cysteic acid -OEChem-04222009523D 17 16 0 1 0 0 0 0 0999 V2000 -1.5914 -0.1557 0.0521 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 0.5765 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -0.2036 1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -1.3481 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -1.3458 0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -0.8024 -1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9033 1.8642 0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 1.0911 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 0.8229 0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5369 -0.4991 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 1.1325 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 2.0450 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8204 0.8169 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 1.8662 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 1.6702 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 1.3636 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -2.2022 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 M END $$$$ XEO03850 Lemon -OEChem-04222009523D 82 85 0 1 0 0 0 0 0999 V2000 -0.1407 2.9675 -2.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 2.9675 2.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 -0.9580 0.9392 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 -0.9580 -0.9392 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.9336 1.1555 1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9336 1.1555 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5902 4.1490 -0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 4.1491 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4720 -0.4672 -0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4721 -0.4672 0.5789 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3841 1.7905 -0.5884 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 1.7906 0.5877 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 0.9617 -1.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 0.9617 1.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0073 -1.6485 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0072 -1.6485 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9244 -2.8671 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9244 -2.8671 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0737 -3.9546 1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0737 -3.9546 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4575 -4.0203 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4575 -4.0203 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6238 -1.5829 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6238 -1.5829 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 1.8181 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8019 1.8181 0.9461 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6979 1.0318 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 1.0318 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1573 -2.7360 1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1572 -2.7359 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4735 0.8103 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4735 0.8103 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2698 -2.9668 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 -2.9667 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 1.8703 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 1.8703 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 0.1624 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 0.1625 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6438 -5.1873 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6437 -5.1872 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 0.9701 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3972 0.9701 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 0.1315 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.1315 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 1.8396 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 1.8395 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3049 3.2375 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 3.2375 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7467 3.4926 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7467 3.4927 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3971 -4.9727 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 -4.9726 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7322 -0.6827 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7322 -0.6827 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 1.5606 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 1.5608 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0319 -0.5729 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0320 -0.5729 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6372 -2.6729 2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6372 -2.6728 -2.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2891 -3.9917 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2186 -2.6656 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7888 -2.3368 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2891 -3.9916 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2185 -2.6658 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 -2.3367 2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -0.4931 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -0.4931 -1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6383 -5.1234 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0564 -6.0710 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6751 -5.3330 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6373 -5.1237 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0570 -6.0712 -1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6754 -5.3324 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 2.4908 -2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 2.4907 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9308 3.1673 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9570 4.5639 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4072 2.9608 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9306 3.1675 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9570 4.5639 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4072 2.9606 0.4284 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-04222009573D 44 46 0 1 0 0 0 0 0999 V2000 -2.9801 -2.1926 -0.1496 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -1.1106 0.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9538 0.7586 -0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -2.5697 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 1.8462 -0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -0.2369 0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 0.3045 -0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.0688 -0.9089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 0.3109 0.6236 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2144 0.8719 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -0.1700 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 1.4120 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 -0.1010 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 0.6554 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 0.1682 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3282 -0.4125 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 1.0855 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -1.4136 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -1.2319 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 1.1632 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -1.0988 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 1.2964 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6481 0.7203 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8687 -0.1241 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.6325 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 1.1249 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 1.7509 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -1.0934 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 0.6002 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 2.3235 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 1.5935 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.7405 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 0.2466 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 -0.6519 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 -1.2548 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5889 0.2525 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9599 1.9539 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 -2.2397 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 2.0703 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 2.2982 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 -0.8728 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7683 0.4891 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9036 -0.9392 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8426 -0.5393 -1.8149 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 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 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 $$$$ XEO03911 Lipoic acid -OEChem-04222009403D 26 26 0 1 0 0 0 0 0999 V2000 2.5870 -1.3583 -0.3603 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 -1.1509 -0.4692 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -0.8719 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.9806 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 0.2515 0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8858 0.7830 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 1.1796 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.1268 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 0.3883 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 0.4924 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -0.5299 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 -0.0374 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 0.1111 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 1.7676 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 0.9477 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 2.1143 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.4622 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -1.1117 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -0.2916 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 1.3858 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 0.5158 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 1.0570 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.3854 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -0.5840 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.5359 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -0.5569 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END $$$$ XEO03912 Listerine M END $$$$ XEO03964 L-pipecolic acid -OEChem-04222009563D 20 20 0 1 0 0 0 0 0999 V2000 2.4655 1.0364 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2486 -1.0425 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -1.2178 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 1.2322 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 0.0496 -0.4221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8421 1.2827 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -0.0661 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -1.2016 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -0.0729 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 2.1762 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.1616 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 0.1810 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 1.5401 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3076 2.0681 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -0.2433 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 -0.0498 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -2.1606 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -1.1132 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -1.3776 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 0.9479 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END $$$$ XEO03968 L-tryptophan -OEChem-04222009413D 27 28 0 1 0 0 0 0 0999 V2000 1.4762 -0.8154 1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -1.9472 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 2.0044 0.5482 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 0.3655 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 1.1323 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 0.9845 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 0.1349 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 0.4881 0.0402 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9823 0.7078 0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 2.2702 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -1.2045 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 0.0055 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -0.8852 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -1.9193 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -1.3216 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 0.2941 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 1.9497 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 1.1902 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 3.2449 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 2.6639 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -1.6864 -1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 0.4699 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1948 -2.9522 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 0.1348 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 1.2657 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -1.8953 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 -1.7057 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 M END $$$$ XEO03969 L-Tyrosine -OEChem-04222009403D 24 24 0 1 0 0 0 0 0999 V2000 -1.7727 -1.6313 -0.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -0.6351 -0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 -1.1584 0.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 1.4947 -0.2351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 1.0210 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 0.6553 -0.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3618 0.5774 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -0.6798 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 1.4373 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -0.7846 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 -1.0891 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 1.0280 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9476 -0.2353 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 0.5945 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 2.1089 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 0.8135 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -1.3512 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 2.4217 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 2.4737 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6297 1.4190 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -2.0754 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 1.6973 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 -2.5568 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 -1.5339 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 M END $$$$ XEO03978 M8-33 peptide -OEChem-04222009423D 16 16 0 0 0 0 0 0 0999 V2000 -3.1407 -0.0001 -0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -1.2079 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.2079 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 0.0000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9225 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -2.1554 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 2.1556 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -2.1616 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 2.1594 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 0.8819 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -0.8790 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -0.0033 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -1.3299 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO03988 Malabaricone C -OEChem-04222009533D 52 53 0 0 0 0 0 0 0999 V2000 3.9341 -1.5546 0.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -1.3042 -1.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3459 -0.7026 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -3.2762 -1.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -0.6697 2.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 3.5874 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 3.1688 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 4.3275 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 2.4384 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 3.4822 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8304 1.1224 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 2.2391 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7677 0.0860 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 1.4532 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -1.1701 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 0.4241 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 1.7555 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -1.9546 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.3027 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 1.0288 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.0002 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -2.9779 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -1.6656 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -3.7121 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -2.3999 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -3.4232 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 2.7199 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 4.2506 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 4.0659 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 2.5343 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 4.6614 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 5.2320 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 3.1097 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 2.2355 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 4.1321 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 3.2009 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 1.3195 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 0.7027 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 2.5370 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 1.5671 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 0.5008 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 -0.2059 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 0.1921 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 2.5563 1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 1.2753 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -4.5097 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -2.1845 2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -3.9937 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 -1.3779 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 -2.7177 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -0.6086 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 -0.3547 -0.3206 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 $$$$ XEO04073 meta-toluidine -OEChem-04222009423D 17 17 0 0 0 0 0 0 0999 V2000 -2.4182 1.0928 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 0.3190 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.0392 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 0.3649 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 -1.0756 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 -1.0297 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -1.7499 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 2.1268 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -1.6483 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 -1.5669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 -2.8359 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 1.9854 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 1.2508 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 0.4459 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 2.1040 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3036 0.6041 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO04076 methanesulfonylbenzene -OEChem-04222009463D 18 18 0 0 0 0 0 0 0999 V2000 1.7445 -0.0025 -0.1286 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 -1.2642 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 1.2547 -0.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0003 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 1.2086 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -1.2073 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 0.0025 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 1.2105 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -1.2055 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 0.0035 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -0.8925 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 -0.0032 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8739 0.9053 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1716 2.1601 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 -2.1606 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 2.1517 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6359 -2.1451 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 0.0050 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 M END $$$$ XEO04077 Methanol -OEChem-04222009303D 6 5 0 0 0 0 0 0 0999 V2000 0.7079 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -0.7690 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -0.1947 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 0.9786 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.8804 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END $$$$ XEO04106 Methyl gallate -OEChem-04222009423D 21 21 0 0 0 0 0 0 0999 V2000 1.7787 -2.5062 0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 2.2316 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 -0.7027 -0.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -0.3065 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 1.3778 0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 0.1994 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 1.3095 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -1.0808 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -1.2508 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5397 1.1395 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -0.1406 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 0.3767 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 -0.6468 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 2.3085 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -1.9597 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -2.4369 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 3.0308 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 0.5696 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5888 -1.5726 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 0.1985 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 -0.5679 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M END $$$$ XEO04107 Methyl indole-7-carboxylate -OEChem-04222009593D 22 23 0 0 0 0 0 0 0999 V2000 -2.8744 -0.3997 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 1.6478 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 1.6960 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.3496 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -0.3312 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -0.3110 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 0.6531 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -1.7401 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 -1.7086 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 1.8893 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -2.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7685 0.4159 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 0.2531 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 2.4357 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.4772 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8607 -2.3027 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -2.2880 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 2.8880 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -3.5011 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 0.8649 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 -0.5167 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 0.8646 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END $$$$ XEO04108 Metronidazole -OEChem-04222009363D 21 21 0 0 0 0 0 0 0999 V2000 3.2301 1.6554 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 1.6655 -0.1573 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6054 2.2340 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2076 -0.4284 0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -2.2460 -0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.3468 0.0717 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3441 0.3929 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -1.7861 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.0050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 0.8894 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 -1.1345 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4394 -2.5939 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0735 1.1799 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -0.2261 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 0.0557 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 1.5152 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 -1.2180 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -3.6397 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -2.2422 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.5712 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8954 2.4065 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M CHG 2 2 -1 6 1 M END $$$$ XEO04109 Micafungin M END $$$$ XEO04116 Minocycline -OEChem-04222010113D 60 63 0 1 0 0 0 0 0999 V2000 -2.7996 -1.3246 1.8801 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -2.5253 1.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0449 -2.4364 -0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -2.9127 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 1.8153 -1.4048 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -2.9882 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 -0.7100 -2.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 1.1826 1.5451 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 2.5143 -0.5399 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -0.9602 -3.4234 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 0.7434 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8807 -0.7740 0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5767 1.3596 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 0.7177 0.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0745 1.4558 0.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7124 -0.7859 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5419 -1.4536 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 1.3176 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 -1.1403 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 1.0564 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 0.4929 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -0.2918 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -1.5389 0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 -0.9039 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 1.1188 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 1.9610 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9339 1.4821 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 -1.6377 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -0.6708 -2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 0.3718 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4867 -1.0046 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 3.4148 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 3.0549 -1.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 0.9308 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 2.4344 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 1.2793 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9652 0.9792 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.5364 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 2.3347 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 1.4044 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -2.2641 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 0.7481 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 2.4865 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 1.4259 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 3.0205 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8411 1.5425 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1952 1.9164 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 -2.6186 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -3.1959 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 0.8506 -0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -1.5735 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.9043 -3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -1.2367 -4.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -3.3011 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1658 3.0574 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 3.5049 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 4.4148 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 2.5116 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 2.9836 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 4.1088 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 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 8 15 1 0 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 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 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 0 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 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 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 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 $$$$ XEO04119 Lycotoxin I M END $$$$ XEO04142 M-theraphotoxin-Gr1a M END $$$$ XEO04147 Mucobromic acid -OEChem-04222010013D 11 10 0 0 0 0 0 0 0999 V2000 1.2307 2.2850 -0.0486 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 1.6475 0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 -0.8245 1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -1.0116 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -1.3739 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 0.5698 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 0.3121 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -0.5141 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -1.0903 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -1.8894 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 -1.5262 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END $$$$ XEO04148 Mucochloric acid -OEChem-04222010003D 11 10 0 0 0 0 0 0 0999 V2000 1.0958 2.2018 -0.0603 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.5614 0.0417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -0.8218 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.9679 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 -1.3249 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 0.5836 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.3136 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -0.4745 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -1.0712 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -1.8838 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -1.5248 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 M END $$$$ XEO04161 Myricitrin -OEChem-04222010033D 53 56 0 1 0 0 0 0 0999 V2000 -0.9217 -2.5874 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 -0.8285 -0.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 -2.2213 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 -4.5254 -1.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -1.3581 1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 1.6615 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -2.3447 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -2.5830 -0.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 1.4022 0.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 4.1758 -2.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 3.3930 2.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 4.6816 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 -2.2243 -0.5132 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8547 -3.6159 -0.1272 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8288 -1.1633 0.4534 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3284 -3.5986 0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3106 -1.2603 0.5926 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7946 -4.9277 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -0.2602 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 1.0533 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -1.1425 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0342 -0.4932 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0691 0.8813 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 2.0033 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -1.2381 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 1.5208 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0722 2.2559 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 2.6510 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -0.5961 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 0.7805 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 3.5504 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 3.1553 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 3.8026 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -1.9851 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -3.9482 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 -0.1715 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 -3.4142 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -0.6285 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.1528 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -5.7532 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -4.8793 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -2.3835 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 -4.2571 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.6294 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 2.5933 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 1.7578 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 2.4551 -2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 -1.1667 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1539 -2.9040 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 0.7411 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7001 3.8788 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 2.8559 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 4.7282 0.9174 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 17 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 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 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 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-04222009443D 44 43 0 0 0 0 0 0 0999 V2000 -8.2750 0.6505 0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2651 -1.3804 -0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 0.4532 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -0.3743 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -0.4439 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 0.5253 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 0.3867 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -0.2518 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -0.4630 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 0.5959 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8738 0.3143 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 -0.2336 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 -0.5389 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 0.6403 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4200 0.2795 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -0.1599 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.0651 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 1.1416 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -1.0012 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4301 -1.0480 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 -1.1183 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -1.0703 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 1.1748 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 1.1838 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2835 1.0359 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 1.0462 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 -0.9476 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 -0.8707 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 -1.1528 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5595 -1.0878 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 1.1834 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 1.3129 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9293 0.9838 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 0.9603 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6475 -0.8643 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -0.9152 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0862 -1.2222 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 -1.1615 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 1.2598 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 1.2962 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5283 0.9508 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4182 0.8848 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2931 -0.3798 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1106 0.1378 0.1014 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 $$$$ XEO04208 N1-(7-chloroquinolin-4-yl)ethane-1,2-diamine -OEChem-04222009563D 27 28 0 0 0 0 0 0 0999 V2000 -4.8100 1.3846 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 0.5259 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -2.2298 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6176 0.8475 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -0.3810 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 0.0606 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 0.0991 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -0.9113 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 1.2731 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -1.7389 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 1.4286 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -0.4720 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 1.8398 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -2.6143 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1621 0.8880 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -0.5019 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 -0.5259 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 1.5190 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0687 1.8841 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 1.9262 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 -2.1503 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 2.2115 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -1.2101 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 2.9018 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 -3.6876 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7952 0.2818 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8075 0.2408 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 8 2 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END $$$$ XEO04245 Neoeriocitrin -OEChem-04222009543D 74 78 0 1 0 0 0 0 0999 V2000 3.2347 1.2705 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -2.2010 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 2.8535 1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -0.7694 0.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1389 0.9459 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9538 -1.7419 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 4.7793 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 5.0661 -2.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 4.3171 -0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 -4.8440 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 -0.6810 0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -4.4426 -1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -4.3705 -1.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 2.2439 -1.5014 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6807 1.8265 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 0.1754 0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2266 -0.0916 -0.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8126 -1.4227 0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5859 2.5134 0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9517 -1.0434 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5720 3.6167 -0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7799 -2.5453 0.0088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1420 3.9301 -1.2526 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2438 4.2100 -0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3643 3.0719 0.9759 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3019 -3.8592 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 3.3752 2.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -1.3695 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -0.7454 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.6059 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -1.3539 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.6028 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -1.0460 -0.4198 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4880 -3.2289 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 -2.5524 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -3.2709 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -0.2764 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 0.6414 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 -0.4862 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 1.3501 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0113 0.2228 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5541 1.1408 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 0.4117 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -0.0612 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 -1.3242 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 2.4888 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7079 -1.1896 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 3.3411 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -2.7177 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 3.0901 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 5.1751 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.1448 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5338 -3.7675 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1960 -4.2040 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 2.5734 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 3.4732 2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 4.2974 2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9925 0.7427 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 -1.8372 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 4.9501 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 5.2460 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 4.6524 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5049 -4.5265 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.2182 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -3.1298 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.7440 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -2.8223 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -2.9142 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.8059 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4449 -1.1880 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -4.6982 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4805 0.0571 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9113 2.2565 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9151 2.4160 0.2252 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 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 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 58 1 0 0 0 0 6 18 1 0 0 0 0 6 59 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 24 1 0 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 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 25 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 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 0 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-04222009573D 77 81 0 1 0 0 0 0 0999 V2000 3.7982 -0.7377 -0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 -2.3423 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4268 0.3580 0.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 -0.1109 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 -3.5511 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -5.3103 -0.4268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -0.3072 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 1.6370 -2.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2969 3.4809 -1.1354 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -3.9716 1.5229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 0.4987 0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 4.3129 1.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 4.5768 0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7677 -0.5340 -3.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6676 -1.3600 -1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -1.7224 0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2932 -3.0915 -0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4131 -4.1219 0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1842 -0.5901 -0.2261 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7351 -1.3227 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9368 -0.1964 -1.4959 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9964 -3.5789 0.5597 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5977 1.2365 -1.9096 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7952 2.2046 -0.7424 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0425 1.6983 0.4959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1323 -4.5421 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 2.5529 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.7337 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.2166 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 2.1103 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 1.0772 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 2.4576 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 1.3114 0.5073 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2309 2.9774 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 2.6966 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 3.3600 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2314 0.5981 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 0.3551 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 0.1835 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5840 -0.3024 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3380 -0.4737 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5375 -0.7168 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5915 -1.7502 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -1.7418 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -3.0204 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 -4.3890 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -1.5210 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -1.1641 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7069 -0.8785 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 -3.4050 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 1.2916 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 2.3207 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 1.7267 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5511 -4.6969 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -5.5082 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 3.5920 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 2.5331 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 2.1568 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 -3.6626 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -5.0866 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 -1.2414 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 1.0019 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 3.3958 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -4.5985 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 -0.8470 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 2.5074 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 1.4077 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 3.3161 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 2.6583 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 0.6650 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 0.3660 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 4.8108 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0345 -0.7665 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -0.1778 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1523 -2.4825 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0050 -0.8824 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4290 -2.2470 -0.7100 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 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 4 20 1 0 0 0 0 4 28 1 0 0 0 0 5 17 1 0 0 0 0 5 59 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 21 1 0 0 0 0 7 61 1 0 0 0 0 8 23 1 0 0 0 0 8 62 1 0 0 0 0 9 24 1 0 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 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 25 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 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 0 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 $$$$ XEO04322 n-Methyl-D-valine -OEChem-04222010073D 22 21 0 1 0 0 0 0 0999 V2000 -1.2403 -1.7711 0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -1.0788 -1.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 1.4773 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.5088 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 0.3080 0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9267 0.7673 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -0.6520 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -0.8934 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 1.3340 0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 1.4040 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 0.1786 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 1.6141 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -0.1090 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 1.0043 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -1.5866 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -0.4463 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.8062 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 2.3096 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 1.1228 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7178 0.5700 -0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 2.2782 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -2.5424 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 8 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END $$$$ XEO04325 Nodakenetin -OEChem-04222009473D 32 34 0 1 0 0 0 0 0999 V2000 -1.7850 1.0920 0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 0.2376 -1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0355 1.2130 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 1.1850 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -0.0221 0.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9919 0.1794 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -1.3298 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -0.8620 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 0.5256 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6533 1.4897 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -1.0008 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -1.5981 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 1.2381 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -0.9054 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 0.4965 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -1.5982 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.9072 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2641 0.5665 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 -0.0106 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1479 -2.1282 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 -1.6725 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 2.3560 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8265 1.5139 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6166 1.6269 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 -1.1526 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 -0.8322 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5495 -1.9325 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -2.6826 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 2.3217 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 0.3711 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1067 -2.6823 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 -1.4204 -0.1843 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 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 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-04222010063D 58 61 0 1 0 0 0 0 0999 V2000 -4.0923 -0.5620 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5135 0.0635 -1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 -2.0071 -1.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 -0.6349 -1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 -0.0749 0.4672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8200 0.9756 -0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5407 1.2349 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3463 -0.1090 0.3957 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9846 -0.0261 -0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8832 -1.4049 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 2.1463 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -1.2494 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1731 1.4918 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 0.1426 1.0778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3313 2.3385 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 0.3158 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 2.5307 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 1.2051 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -1.0941 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -0.7498 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -0.7681 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -1.5298 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 0.9889 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -0.3809 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -0.4497 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -1.3380 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3750 -1.0550 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.5970 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 1.5872 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -0.4155 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -1.7532 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -2.2265 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 2.7503 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 2.8112 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.0968 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.2030 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 1.9490 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 1.7011 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 0.5527 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 3.2901 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 2.0864 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 1.2584 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 0.4834 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 2.9378 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 3.2669 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -1.9272 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.8398 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -0.3624 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9731 -1.6692 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -1.1018 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -1.8419 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -2.4083 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 1.7711 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7673 -1.8599 -3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 -0.5270 1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 -2.1163 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3419 -0.9595 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 -2.0879 -1.4579 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 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 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 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 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 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 $$$$ XEO04331 Norspermidine -OEChem-04222009393D 26 25 0 0 0 0 0 0 0999 V2000 0.0042 0.7910 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -1.5761 -0.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 -1.5781 -0.4879 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 1.1005 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 1.0952 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 0.7793 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 0.7705 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -0.6840 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6209 -0.6982 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.1674 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1929 0.5423 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 0.5407 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 2.1627 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 1.4044 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 1.0668 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.0678 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 1.3845 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.3201 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7844 -0.9688 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 -0.7986 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -0.8262 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -0.9826 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4324 -1.3396 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -2.5301 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -2.5370 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 -1.3418 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 M END $$$$ XEO04337 NRC-16 peptide M END $$$$ XEO04350 Octadecyl gallate M END $$$$ XEO04352 1,8-Diaminooctane -OEChem-04222009463D 30 29 0 0 0 0 0 0 0999 V2000 5.6439 -0.3158 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 0.3110 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -0.4129 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 0.4157 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 0.4835 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -0.4807 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -0.3489 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 0.3505 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 0.5026 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4369 -0.5050 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -1.0640 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -1.0639 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 1.0498 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 1.0834 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 1.1175 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 1.1504 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 -1.1008 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -1.1610 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -0.9547 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -1.0508 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 1.0276 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 0.9825 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 1.1851 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 1.1198 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -1.1607 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4379 -1.1460 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 -0.9582 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6635 -0.9022 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6707 0.8958 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4631 -0.2948 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 10 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END $$$$ XEO04393 O-Methyl-D-tyrosine -OEChem-04222010073D 27 27 0 1 0 0 0 0 0999 V2000 -3.9174 0.0843 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 1.6982 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6859 1.4137 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 -1.2580 0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -1.0019 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -0.5464 0.3463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0441 -0.7107 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -1.6610 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 0.5006 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 0.9355 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -1.3924 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 0.7694 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -0.1772 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 1.3460 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -2.0839 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -0.5347 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -0.7601 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -2.6090 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 1.2422 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 -2.1334 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 1.7322 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 -2.2621 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -1.0134 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.6546 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 1.4438 -1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 2.1766 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4834 1.3849 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END $$$$ XEO04419 Oxantel -OEChem-04222010023D 32 33 0 0 0 0 0 0 0999 V2000 4.2733 1.8777 -0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 0.9475 0.4093 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -1.1719 -0.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3945 0.6330 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -0.4077 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -1.5857 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 0.0198 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 2.2167 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 0.3401 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -0.6685 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7409 -0.5118 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 0.6226 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -1.5038 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 0.7695 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 -1.3571 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -0.2205 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 1.5298 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 0.2535 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 0.0334 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 -0.7397 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -2.1035 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -2.3083 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 2.0634 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 2.7094 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 2.8970 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 1.3793 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0674 -1.6893 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 1.4046 -0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -2.3946 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 -2.1277 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5774 -0.1184 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 1.8131 -0.8481 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 $$$$ XEO04438 Palmitoyl-DL-carnitine M END $$$$ XEO04468 Papillosin M END $$$$ XEO04469 para-anisidine -OEChem-04222009423D 18 18 0 0 0 0 0 0 0999 V2000 2.3335 -0.5029 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 0.3449 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -0.2953 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 0.1300 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 1.0050 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -1.3828 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8951 1.2176 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -1.1701 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 0.6535 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 1.8942 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5028 -2.3979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 2.2353 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -2.0259 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 1.2874 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 -0.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 1.2485 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 1.2484 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 0.3027 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO04473 para-ethylaniline -OEChem-04222009443D 20 20 0 0 0 0 0 0 0999 V2000 -3.1918 -0.0003 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 0.0001 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 0.0002 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -1.2079 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 1.2081 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 -0.0001 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -0.0003 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -1.2080 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 1.2081 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -0.8731 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 0.8742 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 -2.1558 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 2.1560 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 0.8849 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -0.0003 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -0.8861 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -2.1559 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6308 2.1560 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 0.8751 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -0.8759 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO04475 para-toluidine -OEChem-04222009423D 17 17 0 0 0 0 0 0 0999 V2000 -2.8154 0.0003 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -1.2081 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 1.2078 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -2.1556 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 2.1556 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -2.1560 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 2.1558 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 0.8791 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -0.8816 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2518 0.0033 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 0.8759 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 -0.8751 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END $$$$ XEO04478 Patulin -OEChem-04222009363D 17 18 0 1 0 0 0 0 0999 V2000 -2.2444 -0.0459 -0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 1.1113 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -1.5752 0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 -0.2475 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -0.5655 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 -1.0842 -0.2818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2038 0.8103 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 1.1670 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 1.6631 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -1.1500 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -0.0835 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -1.9107 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0066 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 1.9161 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 2.7085 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -2.1751 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -2.2775 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO04482 p-Coumaric acid -OEChem-04222009593D 20 20 0 0 0 0 0 0 0999 V2000 4.4366 0.3797 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 1.1412 -0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -1.0626 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.2893 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 1.0061 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2186 -1.3600 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 1.2308 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 -1.1352 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 0.1602 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -0.5239 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 0.4110 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 0.0420 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 1.8672 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -2.3766 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 2.2441 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2716 -1.9731 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -1.5472 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 1.4413 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 1.3318 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 0.9496 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END $$$$ XEO04512 Penicillenol A1 -OEChem-04222010123D 48 48 0 1 0 0 0 0 0999 V2000 -0.5566 -1.9115 -1.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 2.5330 0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -0.0906 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 -0.9935 -2.6262 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 0.1010 -1.1468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 0.4562 0.2771 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6475 -1.4911 1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1810 -1.5098 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.7479 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -0.2087 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -0.1281 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -1.3577 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 1.9524 0.5221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0340 -0.5886 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -0.2469 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 -2.7514 1.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8799 1.0214 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 0.4107 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 2.2793 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 0.9935 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9668 2.2784 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -0.0873 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 -0.6275 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -1.6669 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -2.3619 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 0.6406 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 -0.0387 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 2.4276 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5799 -1.1116 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 -0.3964 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -3.6567 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -2.7428 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -2.8298 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 1.1623 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 1.8881 0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 -0.0490 -3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 0.0259 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.4937 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0179 1.9586 2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 3.3643 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 1.8209 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8096 0.8572 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7441 0.1410 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -1.7754 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 2.3586 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6067 2.4277 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0602 2.2385 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6733 3.1467 -0.3204 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 2 13 1 0 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 0 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-04222010133D 48 48 0 1 0 0 0 0 0999 V2000 -0.6586 -0.5882 1.9694 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 1.0231 0.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 1.5384 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -2.3971 1.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8564 -1.5588 -0.2214 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -0.3804 -1.0899 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6807 1.4841 0.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2101 1.4622 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 -0.2777 0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 0.4742 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.4469 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 0.1579 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 0.3732 -0.8474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7632 -1.5563 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 0.5490 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 2.6005 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 -0.4311 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7868 -2.6712 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5798 1.4125 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7333 -0.3394 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4511 -1.3221 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 -0.7196 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 1.7381 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 2.4690 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 1.2368 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 0.7014 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -0.5511 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 -0.3191 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 0.3470 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 1.5697 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 2.4349 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 2.6686 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 3.5719 1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -1.4533 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 -0.2403 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 -3.5125 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 -2.3529 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 -2.9845 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8445 2.2225 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 0.9607 -2.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 1.8851 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0708 0.6782 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0057 -0.5467 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.4184 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 1.4885 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1569 -2.3524 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5344 -1.2414 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2228 -1.1198 -2.5573 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 2 13 1 0 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 0 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-04222010123D 45 45 0 1 0 0 0 0 0999 V2000 -0.1211 -1.8871 1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 0.7711 2.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -1.4389 -1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 0.4917 -0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 -2.2712 -0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0928 -1.9745 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -0.4774 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 -0.1591 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 1.3105 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -1.6172 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3373 -3.7768 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 -0.6384 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7939 1.5580 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.4162 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0149 -0.6197 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 1.1624 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 3.0404 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 0.8892 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 2.2661 0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 2.9549 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -1.8948 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -2.5175 -0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -2.3408 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 0.0762 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 -0.1018 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -0.4919 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -0.7588 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 1.6569 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 1.9098 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -4.2190 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -4.2813 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -3.9920 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 1.0157 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1938 1.1714 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 3.6028 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 3.1960 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 3.4535 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6863 0.1749 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8079 0.8250 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 1.8606 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 2.7182 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 1.5713 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 3.3817 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 3.8231 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 2.3512 -0.2804 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-04222010123D 45 45 0 1 0 0 0 0 0999 V2000 -0.3191 -1.5532 2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.1469 1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 -1.6905 -1.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 0.3910 -1.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -2.3189 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9816 -2.0287 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 -0.5760 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -0.2748 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2749 1.1351 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 -1.4782 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -3.7937 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -0.5605 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 1.3575 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.6034 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -0.7343 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 1.2438 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1549 2.7955 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7171 0.6325 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 2.4079 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 3.2952 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -2.1022 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -2.7005 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -2.2384 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7912 0.1086 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -0.3542 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1402 -0.4508 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -0.9987 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 1.3275 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 1.8621 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -4.0819 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -4.4338 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 -4.0040 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 0.6801 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1314 1.1212 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 3.4934 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2384 2.9332 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 3.0569 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -0.1911 -3.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 0.7045 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 1.5607 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0735 2.7558 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 1.4795 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 2.9068 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 4.2774 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 3.4782 1.5047 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-04222010123D 46 46 0 1 0 0 0 0 0999 V2000 1.9213 -2.5510 -0.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 2.0331 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 0.0379 -2.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7317 1.0713 2.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -0.1297 1.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -0.5308 -0.3173 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6784 1.5606 -1.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2433 0.7770 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -2.0349 -0.5192 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9459 0.0932 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 1.6465 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 1.4340 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 0.6206 1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.4077 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 2.7690 -1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -0.4592 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -2.4197 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3252 0.4907 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 -0.6865 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8582 -1.4802 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 -2.6497 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 -0.0373 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 0.6661 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -2.5225 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.5434 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 1.7623 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 -0.4841 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 0.2670 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 3.7056 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 2.7095 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 2.8272 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 -1.5398 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 0.0363 2.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -0.1276 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -3.5108 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 -2.0116 -2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -2.0868 -2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 0.5962 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 1.3967 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -2.3411 0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 1.8837 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -0.8804 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2586 -1.2848 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -3.5650 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9738 -2.7846 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5056 -2.5144 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 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 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 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-04222010133D 46 46 0 1 0 0 0 0 0999 V2000 4.2050 1.0633 0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.3555 2.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 1.4018 -1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -2.1869 1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -1.5694 -0.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -0.5072 -1.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7088 1.5824 0.5961 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0383 -0.2137 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2083 0.2627 -0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7281 0.3721 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 1.6115 0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 0.2994 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -1.4535 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 0.4932 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 2.7991 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -2.6847 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 1.1603 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4994 0.5351 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 -0.6019 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2390 -0.4391 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9676 -1.5689 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 -0.9699 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 1.6945 -0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0565 -0.4265 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 1.5457 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6325 2.5782 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 0.5741 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -0.4867 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 2.7800 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 2.8370 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 3.7292 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.1237 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 -3.4452 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 -2.3240 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 0.5898 -3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4054 1.6439 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6906 1.9709 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 1.4993 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 0.4819 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 1.5365 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 -1.1600 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9175 -1.6068 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 0.5639 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8691 -1.5001 -2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5862 -2.5450 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0311 -1.5203 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 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 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 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 $$$$ XEO04518 Penicillic acid -OEChem-04222010003D 22 21 0 0 0 0 0 0 0999 V2000 -0.1600 -1.3859 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 1.7360 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4786 1.2676 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -0.9438 0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 0.0063 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -0.0086 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 0.6750 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 0.3325 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 0.7724 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 -0.7825 1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -1.9013 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 0.2324 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 1.4025 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 -0.2116 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 0.0631 -1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 1.8553 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -1.2456 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -0.9745 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 -1.6327 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -1.5597 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -2.9927 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 0.9625 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 7 2 0 0 0 0 3 12 1 0 0 0 0 3 22 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 M END $$$$ XEO04522 Pentagalloylglucose M END $$$$ XEO04525 Pep-1 peptide -OEChem-04222010103D 74 78 0 1 0 0 0 0 0999 V2000 3.2868 -0.1177 -1.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.1600 1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -4.2377 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -4.1556 -0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7700 -0.9469 2.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6234 0.3108 0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4666 0.9411 -2.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 1.5719 -0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -0.6406 0.5199 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 1.6400 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 1.3319 0.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7215 -1.8126 0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4854 2.5458 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.1198 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -1.9766 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 1.4611 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 1.9157 -1.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -3.0762 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 1.7362 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4565 2.6881 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3216 3.4926 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4284 2.1569 -2.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8932 2.0632 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -2.9836 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 3.8086 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 4.6130 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -0.7437 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 4.7711 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 1.2461 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7071 1.1788 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8955 0.2337 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 1.0528 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 0.3093 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 1.9859 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0293 1.9237 1.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9299 -0.6374 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2621 0.9772 1.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -4.2281 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1136 -0.6995 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2794 0.1064 1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -3.1789 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -5.2682 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -3.1697 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 -5.2589 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -4.2096 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 1.0784 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -1.6626 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -0.3939 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5374 -2.8046 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 -2.2241 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 2.0092 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6205 1.9679 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 3.3792 1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 2.4331 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 2.3232 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3023 -2.6714 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -2.2389 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 3.9316 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0333 5.3626 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 1.6250 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 5.6433 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5601 -0.3228 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 2.6965 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 2.5671 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8223 -1.2766 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4135 1.5977 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3391 -0.1541 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9059 -1.3775 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2013 0.0575 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -2.3650 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -6.0868 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -2.3550 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -6.0687 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3033 -4.2026 -1.0324 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 9 12 1 0 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 0 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-04222009423D 37 37 0 0 0 0 0 0 0999 V2000 2.3959 -1.9893 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 0.8640 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 0.4144 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 -0.0064 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -0.2351 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 0.5838 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 2.3742 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 0.6003 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 0.6831 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -0.0196 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4887 -0.0324 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 1.9596 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -1.3962 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -1.6050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0261 -2.1954 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 1.6528 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.9991 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 2.6555 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 2.6654 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 0.6790 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 1.3383 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -0.3845 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 1.4009 1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 0.8392 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 -0.3166 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 0.4650 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 -1.1001 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 0.2508 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 -1.1131 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 0.4520 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 0.2283 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6991 2.3657 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 2.3678 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1867 2.3586 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 -2.2464 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -3.2793 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -2.9551 0.0126 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 $$$$ XEO04563 Phosphate -OEChem-04222009313D 5 4 0 0 0 0 0 0 0999 V2000 0.0000 -0.0001 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.0688 -0.1977 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6406 0.7180 -1.1991 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.4248 0.1073 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3149 0.7757 1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 M CHG 3 2 -1 3 -1 4 -1 M END $$$$ XEO04564 Phosphorylserine -OEChem-04222009293D 19 18 0 1 0 0 0 0 0999 V2000 -2.2445 -0.1605 -0.0243 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 -0.1832 0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 0.0363 -1.6284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 1.2818 0.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -1.6575 0.7809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.3288 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -0.7138 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 1.7718 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5596 0.6681 0.5283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1443 0.8934 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 -0.6075 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 0.6001 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.8332 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.9415 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 1.8328 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 1.6013 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 0.0193 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 1.5078 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 -2.4952 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO04603 Picolinic acid -OEChem-04222009303D 14 14 0 0 0 0 0 0 0999 V2000 2.2636 -1.1725 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 1.0948 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -1.1713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 0.0558 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 1.2417 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 1.1632 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.0811 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -1.2079 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 0.0774 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 2.2109 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 2.0700 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -0.1663 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -2.2020 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -1.1457 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END $$$$ XEO04609 Pinguisenol -OEChem-04222010083D 42 43 0 1 0 0 0 0 0999 V2000 -2.1843 -0.0840 1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 0.9607 0.3018 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3349 -0.3975 0.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9386 -0.6466 -0.8938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7816 0.7528 -0.5212 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5796 1.7615 -0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 -1.5345 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 0.7407 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -0.4217 0.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8475 -1.7155 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 1.7281 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 -0.2899 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 -1.6757 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 2.0518 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -0.6839 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 -0.5465 -0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 -0.9880 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 0.4968 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 2.3251 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1096 2.4961 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 -1.3480 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 -2.4850 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 0.8543 -2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 0.9062 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -2.1046 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -2.4926 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 1.1538 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 1.9704 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 2.6919 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 0.4909 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -0.0765 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -1.2343 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -1.3660 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -2.6477 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -1.8136 -2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 1.9262 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0403 2.3879 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 2.8745 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -0.9898 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 0.7558 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -0.7481 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -0.2462 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 11 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 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 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 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 $$$$ XEO04611 Piperacillin-Tazobactam M END $$$$ XEO04628 Platinum (IV) ion M END $$$$ XEO04629 Platyphylloside -OEChem-04222010073D 66 68 0 1 0 0 0 0 0999 V2000 4.0079 0.1399 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 0.5143 0.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 3.2619 1.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 3.1104 1.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0374 2.1817 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5851 -1.2231 -2.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 2.0888 0.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 -6.8599 0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7505 1.6640 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 2.6482 0.7340 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4531 2.0549 0.9941 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8345 1.5659 0.3187 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0182 1.1365 -0.1479 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2577 0.6978 -0.8021 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9848 0.2187 -0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1856 -0.4610 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -1.0490 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 1.4282 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -2.2384 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 1.7822 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 1.6905 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -3.4737 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 2.0789 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 -3.7130 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 -4.3491 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 1.9677 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 -4.8556 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 -5.4918 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -5.7451 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 3.0635 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 0.7718 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7502 2.9609 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 0.6690 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4332 1.7636 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7823 3.4402 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4439 1.5157 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 0.9437 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.7360 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 1.2901 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -0.0033 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3284 -1.1211 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 -0.1046 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -0.8699 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -1.2929 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 2.3248 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 1.2296 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1387 3.7424 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 3.5989 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4486 2.6231 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 -2.4468 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -2.0017 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.6601 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 2.3477 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 -1.9570 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 3.1043 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 1.4513 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -3.0252 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 -4.1593 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -5.0472 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -6.1766 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8761 3.9992 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 -0.0863 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2644 3.8168 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2867 -0.2694 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -7.3605 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0617 0.7680 -0.5177 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 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 47 1 0 0 0 0 4 11 1 0 0 0 0 4 48 1 0 0 0 0 5 12 1 0 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 0 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 $$$$ XEO04686 Polyethyleneimine -OEChem-04222009433D 8 8 0 0 0 0 0 0 0999 V2000 -0.0008 0.8328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -0.6597 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -0.6594 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -0.6570 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.6573 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.2400 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END $$$$ XEO04710 Povidone Iodine M END $$$$ XEO04719 Pro-Gly -OEChem-04222010063D 24 24 0 1 0 0 0 0 0999 V2000 -0.1612 -1.3748 1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 1.4188 0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 0.3898 0.5232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 -0.8461 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -0.5697 -0.9344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -0.5170 -0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6765 0.9839 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 1.4659 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8359 0.3503 1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -0.8794 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.7992 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 0.3775 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 -1.0898 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 1.1974 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 1.5282 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 2.4240 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 1.5942 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0628 0.4540 1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 0.3312 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.6509 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 -0.1571 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -0.9871 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 -1.6702 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 2.1708 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 M END $$$$ XEO04721 Prolificin A -OEChem-04222010093D 81 82 0 1 0 0 0 0 0999 V2000 0.7669 0.4205 -0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 -0.7758 -0.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 3.5213 1.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 2.9521 1.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3933 -0.7639 -0.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2974 -1.9667 -0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7710 -1.6333 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -1.0328 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -3.2868 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 -0.2647 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -0.4154 -2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 0.6697 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -1.2074 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 1.9381 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4468 0.0994 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -4.3892 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -1.4418 1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 2.2873 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 1.3693 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 2.9125 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -5.2586 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 3.8937 -0.3581 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5334 -0.5268 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 3.7063 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -5.1992 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -6.3468 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 -0.8482 2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 5.3227 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1561 0.9308 1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0278 -0.2012 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 4.6716 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9312 -0.6230 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 0.1593 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -0.3319 -2.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 1.6587 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -2.1109 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 -2.3668 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 -1.6817 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.1684 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 -1.8944 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0466 -3.1936 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -3.5585 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -1.2310 -3.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -0.1739 -2.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 0.4781 -2.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 -0.3707 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -2.0905 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -4.4858 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -2.4834 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 1.6343 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 3.7087 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -1.5053 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 3.8262 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 2.6784 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -4.3620 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -5.1168 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -6.1196 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -6.2048 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -7.3268 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -6.3546 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0982 -1.9360 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 -0.5174 3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 5.6050 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 6.0452 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 5.4292 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 3.5790 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 1.1577 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 1.5292 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 1.2947 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9980 0.8811 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0086 -0.5212 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 5.7026 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 4.6299 -2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 4.4049 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 -1.7007 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 0.0364 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 0.0137 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7282 -1.4258 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4057 2.1085 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 2.0304 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8159 2.0413 -1.1391 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 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 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 $$$$ XEO04723 Allylsulfenate -OEChem-04222010093D 11 10 0 0 0 0 0 0 0999 V2000 1.2612 0.7213 0.0202 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 -0.3176 0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -0.5191 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.1503 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -0.0350 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -1.1066 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -1.2004 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 0.8059 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.4701 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -0.6871 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -0.5638 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END $$$$ XEO04727 Propyl gallate -OEChem-04222009373D 27 27 0 0 0 0 0 0 0999 V2000 -2.1076 -0.0513 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -2.7078 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 1.7977 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 -0.9266 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 2.1730 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.9616 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 0.3082 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 0.4814 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 1.3814 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 -0.8915 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 0.9748 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -1.3644 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 0.9085 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 -0.6573 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.4644 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0668 -1.5771 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 -1.5640 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 0.9027 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 0.9067 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 2.4531 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -1.6240 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0921 -0.0893 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3954 -1.5871 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -0.0747 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 -2.8550 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.7015 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6745 -0.1620 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO04731 Protegrin-1 M END $$$$ XEO04732 Prostaglandin D2 -OEChem-04222009583D 57 57 0 1 0 0 0 0 0999 V2000 -4.3490 -0.4022 1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7385 2.4061 -1.1286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 4.4925 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -1.5277 -2.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -1.0917 -2.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -0.4110 0.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2324 1.1216 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7651 -0.7430 0.4918 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3777 0.1459 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4772 1.3592 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -0.8956 1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 1.6343 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4854 -2.3762 1.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 2.5867 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 3.1023 -0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2804 2.9670 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -3.2908 1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 1.5375 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -2.9590 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 1.3833 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -3.6625 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -0.0266 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 -3.3443 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8393 -0.1281 2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -1.8779 -2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -0.8785 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 1.6112 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 -1.8036 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -0.3116 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 0.4336 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 -0.5349 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 -0.4104 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 1.2062 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -2.7343 2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 -0.6204 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 3.0266 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 2.6066 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 3.6301 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 3.3290 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -4.3328 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 1.2248 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 0.8515 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -1.8820 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -3.2693 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 1.6532 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 2.0981 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -3.3802 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 -4.7484 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 4.5782 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -0.7501 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9462 -0.2958 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 -3.9055 -2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -3.6610 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 0.5631 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5567 0.1053 3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -1.1432 2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -0.5808 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 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 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 12 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 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 $$$$ XEO04733 Guanidine-3-propanol -OEChem-04222009583D 20 19 0 0 0 0 0 0 0999 V2000 -3.6632 -0.5775 -0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -0.2152 0.2205 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7586 -1.3301 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 1.0106 -0.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 0.6903 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 0.9744 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -0.3648 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -0.1876 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 0.3556 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 1.6181 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 1.3295 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.7442 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 -1.3230 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 -0.0469 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -1.1024 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 0.2660 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -2.2217 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -1.3039 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.8740 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 1.0562 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M CHG 1 2 1 M END $$$$ XEO04736 Protocatechuic acid -OEChem-04222009293D 17 17 0 0 0 0 0 0 0999 V2000 -2.2020 1.8803 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 -0.7136 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -0.9893 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 1.2781 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -0.0540 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 1.0307 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 0.8134 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -1.3559 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 -0.4886 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -1.5733 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 0.1723 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3994 2.0508 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -2.2288 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3559 -2.5926 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 1.5456 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -1.6729 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -0.8258 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 M END $$$$ XEO04753 Pseudomonas quinolone signal -OEChem-04222010003D 40 41 0 0 0 0 0 0 0999 V2000 0.4841 2.7661 0.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 2.4723 -0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 -0.8117 0.7065 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 0.0535 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 0.0582 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -0.2595 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 0.3465 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 -0.2826 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 0.4001 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 -0.6269 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 1.5293 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -0.9565 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 0.1569 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 1.4721 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2789 -0.6185 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 -2.1984 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4949 0.0341 -0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 -2.3241 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.2108 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 1.0317 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -0.6862 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 -0.9151 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 0.8023 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 0.4917 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 -1.2318 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 1.2838 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -0.4162 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 -1.0188 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0796 0.6966 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6390 -1.6163 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7866 0.0953 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -1.6256 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5420 0.3681 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9907 -0.8682 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3947 -1.3523 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 -3.0765 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0434 0.8895 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9302 -3.2920 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1449 -1.3143 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 2.6869 0.4304 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 $$$$ XEO04757 Psoralen -OEChem-04222009403D 20 22 0 0 0 0 0 0 0999 V2000 2.9562 -1.2927 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -1.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 -0.9775 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 0.6951 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5324 0.8778 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -0.6889 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 -0.5144 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 1.5003 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5065 -1.3461 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 1.6537 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -0.3024 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9489 1.0410 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -0.4280 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 2.5833 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 -2.4266 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 1.8886 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 2.7365 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -0.6296 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 1.6164 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 M END $$$$ XEO04768 Pyrimidinedione -OEChem-04222009313D 12 12 0 0 0 0 0 0 0999 V2000 2.3264 0.9651 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 1.0232 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 1.0199 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 -1.0221 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 0.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 0.4141 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.6955 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -1.0676 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 2.0357 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 -1.5702 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -1.6063 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -2.7761 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 M END $$$$ XEO04770 Pyrrhocoricin M END $$$$ XEO04773 Quercetin Dihydrate M END $$$$ XEO04774 Quercetin-3-O-glucuronide -OEChem-04222010023D 52 55 0 1 0 0 0 0 0999 V2000 1.3580 -2.0874 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.1476 1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -0.6218 0.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 1.2096 0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -2.8327 -1.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -4.8236 -1.3563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 1.5311 -0.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 -4.6355 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 -2.1018 1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -2.9352 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 0.1785 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 3.7651 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 5.6300 -0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.8379 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8398 -0.2122 0.8081 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6896 -2.3460 -0.2437 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4335 -0.6642 0.4137 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2352 -2.6618 -0.5701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9657 -4.1268 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.0829 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 1.2557 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7214 -1.0131 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -0.7192 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 0.5436 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 2.4005 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 -1.6866 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.8478 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 2.5484 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 3.3367 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 -1.3803 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5265 -0.1156 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 3.6318 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 4.4199 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 4.5676 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.3533 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -0.4626 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -2.8543 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 -0.2815 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -2.3427 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 0.3365 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 1.4964 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -2.3930 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -5.7889 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 1.8344 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 1.8281 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 3.2350 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 -2.1275 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 5.1415 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -3.0360 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7278 1.0944 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 4.5674 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 6.1699 0.7703 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 17 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 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 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 0 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 $$$$ XEO04775 Quinizarin -OEChem-04222009413D 26 28 0 0 0 0 0 0 0999 V2000 2.2748 -2.7581 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 2.7582 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -2.6718 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 2.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -0.6982 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 0.6983 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -0.6983 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 0.6982 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 1.4475 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 -1.3964 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 1.3965 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -1.3965 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 1.3964 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -0.6967 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 0.6967 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9745 -0.6968 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 0.6967 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 -2.4828 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 2.4827 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 -1.2231 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 1.2320 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 -1.2392 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9157 1.2390 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -3.0372 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3876 3.1475 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END $$$$ XEO04778 Synercid M END $$$$ XEO04854 Rhodomyrtone -OEChem-04222010093D 66 68 0 1 0 0 0 0 0999 V2000 -0.9819 -1.5940 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 -1.0185 -0.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 2.2035 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.8891 1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 -2.4674 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 0.0183 1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 -1.6006 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 1.1725 0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5728 0.7260 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 0.4592 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.8247 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 -0.6507 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 1.1970 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 2.2612 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 0.2110 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -2.6195 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6369 -2.3555 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 1.6940 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 -1.1064 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 0.6999 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 1.7545 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 0.6176 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -1.9992 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 0.7426 -2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 0.9671 -2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -0.2742 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -1.5809 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 0.1581 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 0.7670 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 0.4762 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 1.1116 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 -1.0348 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 1.6281 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 2.9566 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 2.8831 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 -2.1202 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 -3.3572 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -3.1837 -1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 -2.8455 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 -3.1277 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 -1.6846 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 2.5448 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5302 0.3148 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 0.0618 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 1.7017 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 1.7794 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 2.7722 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7223 1.5102 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -3.0189 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 0.8461 -3.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 1.0637 -1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4424 -0.3202 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 1.4381 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 1.1012 -3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 -0.1143 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.3007 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 1.8500 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 0.3918 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9676 0.8939 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 -3.3204 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 0.7123 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 0.9215 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 2.1963 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 -1.5131 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9202 -1.2510 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3902 -1.5135 0.7532 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 0 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 $$$$ XEO04863 RTD peptide -OEChem-04222010093D 19 19 0 1 0 0 0 0 0999 V2000 1.6396 -2.0430 -0.8207 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 1.4205 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 0.4895 -0.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -0.3109 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -0.7183 0.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3255 -1.0071 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6111 0.7663 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -0.6262 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 1.1472 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 0.4509 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 0.4311 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 -1.1280 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -1.8484 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 1.3180 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -1.1685 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 1.9833 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 0.7468 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -1.3427 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 2.1526 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 M END $$$$ XEO04873 S-(2-Aminoethyl)-L-cysteine hydrochloride M END $$$$ XEO04875 S-(2-thienyl)-L-cysteine -OEChem-04222010103D 21 21 0 1 0 0 0 0 0999 V2000 0.2411 0.1281 1.1473 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -0.6853 1.1040 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 1.2711 1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 0.8356 -1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 -1.8081 -0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 -0.8015 0.1869 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7215 -0.6600 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9633 0.4971 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 0.1264 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1801 0.7481 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.5552 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -0.2068 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 -1.1419 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 -1.6469 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -0.0767 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -1.9588 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 -2.7027 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 1.3206 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 0.9555 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -0.5046 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 2.1097 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END $$$$ XEO04876 S-(4-tolyl)-L-cysteine -OEChem-04222010103D 27 27 0 1 0 0 0 0 0999 V2000 -0.5297 -0.0024 1.2578 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 1.1893 1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0558 0.9533 -1.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -1.7237 -0.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 -0.8058 0.0294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3898 -0.6558 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 0.0362 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 0.0971 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 -1.0754 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 1.1783 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -1.0449 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9074 1.2087 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 0.5153 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 0.1298 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 -1.2335 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -1.6312 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 0.0064 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -1.9749 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.0543 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 -1.9178 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 2.1035 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4513 -1.8854 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -2.6322 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -0.2326 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 1.1463 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -0.4957 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 2.0455 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO04912 Scandium carbonate M END $$$$ XEO04914 S-carboxylmethyl-L-cysteine -OEChem-04222009313D 20 19 0 1 0 0 0 0 0999 V2000 0.6021 0.1695 0.4778 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 1.7289 0.5183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 0.6926 -1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2005 -0.2029 -0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.9241 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -1.6188 0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 -0.5847 0.5307 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6775 -1.0894 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 0.6530 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -0.7549 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 0.0826 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 -0.3537 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 -1.9803 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -1.3606 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 -0.9816 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 -1.6809 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 -1.3172 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -2.4665 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 2.5167 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 0.3457 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 M END $$$$ XEO04916 Scopoletin -OEChem-04222010023D 22 23 0 0 0 0 0 0 0999 V2000 -1.9855 1.0701 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -0.7490 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 1.9672 0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 0.6275 -0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -0.7817 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.5839 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8958 -1.2246 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -0.3015 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 1.5153 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 1.0649 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -1.6971 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -1.2288 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 0.2127 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 -1.0589 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 -2.2857 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 2.5761 -0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -2.7614 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -1.9059 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 1.4886 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 -1.3630 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -0.1835 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4201 -1.8874 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 M END $$$$ XEO04925 Selenium nanoparticles M END $$$$ XEO04928 Sennidin A -OEChem-04222009533D 58 63 0 1 0 0 0 0 0999 V2000 -2.7926 -2.5268 1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -2.5268 -1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 -1.1363 0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -1.1364 -0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -3.7680 2.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 -3.7680 -2.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7039 3.4547 -0.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 3.4547 0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 4.5563 -0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7158 4.5564 0.6511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 0.7808 0.6881 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3406 0.7808 -0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8422 0.8928 0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 0.8927 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.4340 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -0.4341 -1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 -0.2097 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -0.2097 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.5396 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -1.5396 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 -1.5016 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 -1.5016 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4102 2.1193 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 2.1192 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -0.4819 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -0.4820 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 -0.0955 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 -0.0956 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -2.6743 2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -2.6743 -2.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 2.2363 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7848 2.2363 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -1.6092 2.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -1.6092 -2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6112 1.1286 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 1.1285 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -2.7055 2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -2.7056 -2.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3537 3.5140 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 3.5141 0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 1.6607 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 1.6606 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 2.9815 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 2.9814 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 0.3816 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0512 0.3815 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -1.6232 3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.6232 -3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 1.1832 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 1.1832 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 -3.5731 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -3.5731 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -1.9109 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 -1.9109 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -4.4371 3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -4.4371 -3.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0775 4.3209 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 4.3209 0.9013 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 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 42 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 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 $$$$ XEO04930 S-ethyl-L-cysteine -OEChem-04222009533D 20 19 0 1 0 0 0 0 0999 V2000 1.3310 -0.1016 -0.4947 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 1.6191 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 0.5810 -1.1945 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -1.8725 -0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.7169 0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2578 -0.5333 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8865 0.0584 0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 0.5384 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 0.4274 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -0.8990 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 -1.4526 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 0.2660 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7829 0.8328 1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -0.8902 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 -1.7565 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -1.9747 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -0.3389 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 1.3862 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 0.5215 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 2.4192 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END $$$$ XEO04936 Siamycin I M END $$$$ XEO04939 Axenohl M END $$$$ XEO04940 Silver Ion M END $$$$ XEO04941 Silver nanoparticle M END $$$$ XEO04944 Silver sulfadiazine M END $$$$ XEO04945 Silver sulphate M END $$$$ XEO04947 Sinapic acid -OEChem-04222009593D 28 28 0 0 0 0 0 0 0999 V2000 2.7115 2.1823 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -2.5326 -0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -0.3997 -0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9576 -0.6320 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 0.7231 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.2705 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 1.1221 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -1.2563 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 -0.1797 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.3471 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 -1.0312 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 0.5052 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -0.3629 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 3.4796 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -3.2272 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -0.0084 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 2.3389 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 -1.8958 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1154 1.4613 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -1.3120 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 0.4598 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6278 3.5980 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4853 3.7239 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9588 4.2008 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -3.3324 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -2.7043 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 -4.2248 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -0.4284 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 M END $$$$ XEO04948 Sinensetin -OEChem-04222009543D 47 49 0 0 0 0 0 0 0999 V2000 0.0891 0.5752 -0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 -1.9606 0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 0.3541 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 2.7592 -0.4269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -3.0692 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 0.3842 1.9692 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4028 0.2833 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -0.7444 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 0.4700 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 -0.5770 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -0.7919 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 -1.9699 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -0.3513 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 0.3870 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 1.6470 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -1.8034 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 1.6038 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -0.0863 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -0.4008 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 0.1278 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 0.0774 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -0.1867 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -2.3402 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1166 0.1642 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4081 3.4826 0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 1.7509 2.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9760 0.2148 -1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 2.5955 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -2.6893 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -0.0453 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.6047 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7476 -0.2406 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -3.3834 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 -1.7209 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -2.2502 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 0.9826 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1902 0.1575 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 -0.7939 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 3.8014 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0054 2.8723 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 4.3713 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 2.1914 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7846 2.3215 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 1.7916 3.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5814 0.9982 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 -0.7851 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 0.4030 -1.6965 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 $$$$ XEO04954 SMAP-29 M END $$$$ XEO04962 Sodium ascorbate M END $$$$ XEO04963 Sodium chloride M END $$$$ XEO04964 Sodium sulfate M END $$$$ XEO04972 S-phenyl-L-cysteine -OEChem-04222009543D 24 24 0 1 0 0 0 0 0999 V2000 -0.1542 1.0384 -0.0128 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2228 1.5218 -0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -0.6624 -1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 -1.2861 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -0.1109 0.8694 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0320 -0.3819 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5246 0.4240 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 0.1995 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -0.7216 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 1.0949 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -1.2005 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 0.6162 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -0.5315 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 0.7299 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -0.6036 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -1.2536 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -1.0659 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 -1.5183 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -1.2534 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 1.9906 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -2.0927 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.1370 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 -0.9039 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 1.6893 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 24 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 M END $$$$ XEO04973 3-(Phenylsulfinyl)-L-alanine -OEChem-04222010123D 25 25 0 1 0 0 0 0 0999 V2000 -0.0944 0.6059 -0.9475 S 0 0 2 0 0 0 0 0 0 0 0 0 -0.0593 2.0940 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -0.4148 -1.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -1.5826 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 0.7205 1.8136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 0.2563 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 0.5510 0.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5421 0.1109 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2138 -0.5995 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -1.2097 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3854 1.0488 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 -1.5924 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.6662 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -0.6544 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 0.8875 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -0.7929 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 1.4708 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.9516 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 2.0821 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 0.9908 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6048 1.4910 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -2.6207 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 1.3960 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -0.9524 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -1.1572 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END $$$$ XEO04980 S-propyl-L-cysteine -OEChem-04222009533D 23 22 0 1 0 0 0 0 0999 V2000 0.8635 0.3038 0.6028 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 1.5200 0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 0.8563 -1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -1.7520 -0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -0.6921 0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2803 -0.9994 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -0.3712 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 0.5379 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.0208 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 0.6177 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -0.6458 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -1.9494 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -1.0869 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -0.4671 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -1.3686 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 1.5400 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 0.6457 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -0.1120 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 0.6420 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0796 -1.0092 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 -1.5957 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 -2.6489 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 2.3611 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END $$$$ XEO04994 Stilbene -OEChem-04222009593D 26 27 0 0 0 0 0 0 0999 V2000 -1.9133 -0.2310 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 0.2286 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -0.4781 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 0.4795 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 1.0038 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -1.0031 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 -1.2285 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 1.2290 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 1.2411 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 -1.2409 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1704 -0.9912 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 0.9911 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 0.2436 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -0.2439 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 -1.5296 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2092 1.5323 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 1.8027 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 -1.7995 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -2.1969 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 2.1959 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1639 2.2006 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -2.2005 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -1.7677 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 1.7673 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 0.4280 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7298 -0.4286 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END $$$$ XEO04996 Streptomycin -OEChem-04222009463D 79 81 0 1 0 0 0 0 0999 V2000 0.3936 0.5863 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 2.7985 -0.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 0.3073 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -0.5281 1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 2.7651 -1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 2.5544 1.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 -2.1693 -1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8994 1.5039 1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -3.7166 -0.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0013 -3.9859 0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 3.4286 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -0.6993 3.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.0970 -1.9497 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -0.1611 -0.6418 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 -0.9609 -1.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 -2.9783 -0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -2.5357 -2.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -0.5724 1.5462 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1743 -0.2516 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 1.3835 0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7245 0.6485 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4313 2.7430 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4854 1.4254 -0.5202 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1447 -0.7465 -0.7712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6491 1.1951 0.7832 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6194 -0.8039 -1.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1899 3.6182 -0.0926 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1222 1.1431 0.3777 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5389 -0.2534 -0.0863 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5901 -0.1630 0.5319 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4460 -1.3187 -0.0072 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6294 -2.6132 -0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8939 -2.8955 1.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1188 -1.6623 1.6757 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1724 4.8945 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 3.1846 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -1.8734 3.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -2.1422 -1.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 0.2717 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -0.3229 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 1.3096 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7715 1.3261 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.0944 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -1.4221 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 0.6533 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 -0.2608 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 3.8757 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3341 1.8927 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -0.9660 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2535 0.6661 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 -1.5154 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -2.5667 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -3.2104 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 -1.4283 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 5.4573 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 4.6775 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 5.5333 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 3.2679 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 1.9593 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 3.0626 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 -1.7105 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -2.5056 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 0.9309 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -2.0385 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 -2.7144 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -3.5828 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 -4.2877 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3822 0.4010 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 1.1607 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 0.2439 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 -0.5588 2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2026 -3.7640 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -2.8734 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -2.0172 -3.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -3.3485 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 -0.6565 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6508 -0.6799 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -0.3740 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -0.0725 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 22 1 0 0 0 0 5 59 1 0 0 0 0 6 25 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 28 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 33 1 0 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 13 24 1 0 0 0 0 13 38 2 0 0 0 0 14 29 1 0 0 0 0 14 40 2 0 0 0 0 15 31 1 0 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 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 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 0 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-04222010133D 62 65 0 1 0 0 0 0 0999 V2000 -0.5947 3.8210 -0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.0026 -1.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 0.3745 -0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -1.0049 0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 -0.5594 1.0722 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1578 -1.1261 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.8440 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 0.9284 1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -2.6363 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 -2.9424 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -4.1982 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.2383 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -4.0343 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -0.1479 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -3.5110 -2.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 1.4657 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -2.0585 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 2.9448 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 1.0989 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 3.4822 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 1.3552 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 2.6234 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 1.0085 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 2.4773 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 0.3558 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 0.9196 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 4.9063 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 -1.3182 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 -0.1395 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -1.0891 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -0.5485 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -0.9711 3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.5221 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 1.0557 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 -3.1770 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -3.0191 3.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -2.0728 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -3.1004 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -5.0153 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5824 -4.5284 0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -3.3891 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -5.0177 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -3.3733 -2.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -4.2672 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 1.3500 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 0.8940 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 -2.8550 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -0.8248 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 3.5280 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 3.0844 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3844 1.9649 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 2.9406 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 4.5411 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 3.3881 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 3.1830 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 -1.6766 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3639 1.9737 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 5.8256 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 4.8884 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 4.9721 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 -2.3486 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1286 -0.0534 0.7894 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 $$$$ XEO05008 Subtilosin M END $$$$ XEO05010 Sucrose -OEChem-04222009403D 45 46 0 1 0 0 0 0 0999 V2000 -1.4680 0.4385 -0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6033 -0.8919 0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 0.4834 -0.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -2.0054 1.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 0.6319 0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.2156 2.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 -1.7286 0.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 1.8347 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -1.8480 -2.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 3.2450 -0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8369 0.2057 -2.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 -0.8632 -0.3037 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9301 -1.0229 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2290 0.3737 0.6887 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5505 1.2243 -0.3791 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7534 -0.7453 0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6462 -0.7853 1.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1147 -0.5553 1.2746 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2915 0.6577 0.3521 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2579 0.7203 -0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0903 -1.9271 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0027 2.5323 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 -0.1903 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -1.2732 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 0.5301 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2289 1.4361 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 -1.5992 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -1.7530 2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -0.4029 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.6750 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 1.7505 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -2.9324 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 -1.7686 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2448 2.3605 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 3.1543 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.1132 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -1.2446 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -1.9485 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 1.5664 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 0.0666 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -1.5769 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 2.6011 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 -2.5508 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 2.6806 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7489 1.1234 -2.8135 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 12 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 19 1 0 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 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 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 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 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 $$$$ XEO05018 Syringic acid -OEChem-04222009443D 24 24 0 0 0 0 0 0 0999 V2000 1.2089 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -2.1416 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.4378 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 0.7450 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -1.5229 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.3167 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -1.0709 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.1962 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 0.2293 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 1.1040 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -1.2837 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -0.4185 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 3.6457 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -3.4365 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 1.9293 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -2.2739 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 1.3973 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.6397 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 3.6399 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 4.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -3.6128 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -3.6130 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -4.1671 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 0.5841 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END $$$$ XEO05021 Tachyplesin III M END $$$$ XEO05031 Tannic acid M END $$$$ XEO05032 Taurine -OEChem-04222009313D 14 13 0 0 0 0 0 0 0999 V2000 1.0051 -0.1135 0.0174 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 1.2404 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.9745 -1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -0.6011 1.3605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 0.2190 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 0.6381 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -0.4084 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 1.3111 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.2314 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -1.0765 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -1.0300 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 -0.5027 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 0.7747 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 1.6189 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END $$$$ XEO05037 Tellurite M END $$$$ XEO05111 Terpinene-4-ol -OEChem-04222009443D 29 29 0 1 0 0 0 0 0999 V2000 0.7166 -0.0497 1.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.0036 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1114 0.0357 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 -1.2315 -0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 1.2911 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -1.2866 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 0.0432 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5652 1.1964 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 1.2474 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -1.2558 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 0.0060 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.1185 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -2.1629 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -1.2335 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.5548 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 2.1267 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -1.6574 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -2.0178 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1142 2.1334 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 1.2629 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 1.2360 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 2.1908 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -1.4875 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 -1.1730 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -2.1122 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.0622 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 1.0062 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9752 -0.4447 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1812 -0.5877 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END $$$$ XEO05141 Thyme red oil M END $$$$ XEO05143 Tigecycline -OEChem-04222010123D 81 84 0 1 0 0 0 0 0999 V2000 -4.6801 -1.6381 1.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -2.4207 1.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -2.6407 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -2.4510 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5608 1.1740 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -2.0733 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6274 -1.4227 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 1.3641 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 0.5771 1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 3.3631 -0.6036 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 -1.2873 -3.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7155 -0.4353 -0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 -0.0301 0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0454 0.5634 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8737 -0.9502 0.9455 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9609 1.3699 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 0.9746 0.8231 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4366 1.0355 0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3183 -0.5149 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -1.3831 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5428 1.7460 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 -1.4156 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7587 0.5540 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 1.1519 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -1.0805 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 -0.7124 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -0.2324 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 1.9774 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 0.9445 2.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8014 1.1377 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 -0.7484 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4719 -1.1750 -2.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 1.4442 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 0.0832 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 3.8529 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 4.3029 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 0.2082 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 -0.7257 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4894 -0.9003 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7507 -0.1201 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 -1.3482 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3246 -2.1185 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8893 0.7956 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 2.4395 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 1.2525 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3715 1.2831 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 2.1350 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 2.7851 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 1.7573 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 -2.5897 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5863 0.9643 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1782 0.6342 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7551 2.2195 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1656 0.7399 3.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0411 2.0082 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 0.3447 3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 -2.8956 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0526 2.1052 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -2.8870 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -1.0606 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 -1.5987 -4.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -2.1761 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 -1.4375 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 3.8781 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8816 4.5789 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 5.2174 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 3.4173 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 3.5986 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 4.9413 -2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -1.5862 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 -1.0359 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4319 0.7967 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5376 -1.8370 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 -0.4981 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8077 -2.0794 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2682 -2.6756 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0664 -1.8258 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5782 -2.8366 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6478 -0.7411 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7060 0.2220 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8856 0.7628 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 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 9 18 1 0 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 0 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 0 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 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 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 34 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 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 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 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 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 M END $$$$ XEO05150 Tiliroside -OEChem-04222010043D 69 73 0 1 0 0 0 0 0999 V2000 1.8604 -1.8501 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 0.0466 1.3603 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -4.7497 -1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 -3.7854 0.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3677 -0.8511 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -2.7814 -0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 2.6718 0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3297 -0.6680 2.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -4.0514 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -0.2766 2.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1053 3.5317 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 3.8827 -2.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8706 1.5494 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -3.7764 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4572 -2.9473 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9771 -2.8832 -0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2587 -1.7387 0.7386 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9847 -0.9735 0.3803 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6703 -3.6700 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 0.7824 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 1.8912 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 0.3333 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.1582 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -3.0916 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 2.2895 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 2.4134 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 0.8178 1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 3.0895 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -2.0589 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 3.3324 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 1.9885 -1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1548 1.6193 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 2.7530 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 3.8263 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3626 2.4824 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 3.4013 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 -2.1378 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -1.1688 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -0.3498 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0370 -1.0953 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7492 0.5678 -2.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 -0.1777 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8942 0.6538 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -4.3119 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 -2.6340 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -2.4172 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -2.0576 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 -0.5183 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 -4.1322 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -4.4542 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -5.4124 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -4.0648 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1978 -0.0799 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 3.9718 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -1.2559 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 3.6731 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 1.2811 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 1.3606 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 4.5418 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 2.1449 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 -2.9535 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 -0.7723 2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 4.2699 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3774 3.4821 -3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -0.3961 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1626 -1.7346 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 1.2076 -2.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9273 -0.1146 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6054 2.0411 -2.4152 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 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 15 1 0 0 0 0 4 52 1 0 0 0 0 5 17 1 0 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 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 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-04222009483D 69 71 0 1 0 0 0 0 0999 V2000 -1.2780 0.8560 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.2231 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 3.4021 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 0.5749 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.6662 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -0.0750 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -3.0625 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -3.4409 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.4205 -2.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 4.3683 1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 3.6946 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -1.8346 -2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 -2.7574 2.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -0.0434 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 2.1904 0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4012 1.6212 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0113 2.1218 -1.1918 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3252 2.9211 1.2404 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0418 2.3457 0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0834 2.3833 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 0.7908 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0923 -0.5365 -1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6930 -0.3100 2.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4766 -1.9276 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5221 -1.6955 1.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5029 -1.8579 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4114 -0.6632 -0.7631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5942 -2.7610 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.7955 0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6207 -1.3769 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4884 -0.7139 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -1.3959 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 2.7177 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 1.8062 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 1.4385 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 2.7391 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 1.7920 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 2.9612 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 1.3606 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 1.7363 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -0.0502 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.2597 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -2.4419 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -1.8182 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -1.9424 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.6444 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -3.7849 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.3515 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 4.7026 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 4.8382 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 3.6426 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 4.1405 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -3.3780 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -0.8313 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.3032 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -0.6751 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -1.6171 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -1.9055 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -1.9338 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -2.7668 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.3174 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -3.6656 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.6720 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 0.7995 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -2.9773 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -4.3343 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -0.0800 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 0.4643 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 0.3697 -3.3556 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 17 1 0 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 6 23 1 0 0 0 0 6 64 1 0 0 0 0 7 26 1 0 0 0 0 7 65 1 0 0 0 0 8 29 1 0 0 0 0 8 66 1 0 0 0 0 9 31 1 0 0 0 0 9 69 1 0 0 0 0 10 18 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 19 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 24 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 25 1 0 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 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 30 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 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-04222010013D 57 59 0 0 0 0 0 0 0999 V2000 6.0363 -2.1792 -0.2876 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 1.6280 -0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9179 0.5480 0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.3496 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.9525 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 0.6816 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -1.4117 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 1.4282 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -2.0708 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 0.9183 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 0.7630 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.6628 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 1.3157 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.2364 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 1.0813 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 1.9762 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 1.8205 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -2.6518 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 -2.4956 1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 0.9796 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5831 1.2283 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.9803 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 2.8245 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -3.7024 -1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 -3.5464 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 3.4043 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 -4.1497 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2148 0.3267 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4674 -0.6676 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -0.6741 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -2.3254 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 0.8648 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 0.5810 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 -2.4588 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -0.7686 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 1.4421 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 1.1431 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.6514 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 1.3771 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -2.3106 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -2.0337 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 1.9098 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 0.2442 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 2.0198 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 0.3055 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 3.4314 2.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 3.1549 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -4.1715 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -3.8946 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 4.1859 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -4.9674 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9724 0.0617 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1759 -0.4707 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5654 1.2432 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6708 -0.4626 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 -1.4435 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2812 -1.0925 1.7714 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 $$$$ XEO05167 Tricaine M END $$$$ XEO05194 Tyrosol -OEChem-04222009443D 20 20 0 0 0 0 0 0 0999 V2000 -2.8554 -1.0795 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.3417 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 0.5562 -0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 0.3189 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 0.2848 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 1.3583 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -0.9428 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.1361 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.1649 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 -0.1255 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 -0.0862 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1845 1.5883 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0044 0.4858 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 0.9113 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.3452 0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -1.7617 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 1.9541 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -2.1498 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4568 -1.2120 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 0.4849 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 M END $$$$ XEO05199 Undecanoic acid -OEChem-04222009423D 35 34 0 0 0 0 0 0 0999 V2000 -6.4053 0.6006 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -1.3952 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 0.5541 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -0.3038 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -0.2663 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 0.5165 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 0.5942 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 -0.3938 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7748 -0.2299 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 0.3735 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 0.6427 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4133 -0.5212 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 -0.1714 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 1.1321 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.2795 0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 -1.0167 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -0.8962 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -0.8518 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -0.9848 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 1.1943 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6263 1.1381 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 1.2822 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 1.2128 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -1.0905 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8732 -1.0028 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -0.9450 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -0.8247 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2003 0.9450 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 1.1016 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 1.2462 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 1.3122 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4066 -1.2418 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 -1.0770 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 0.0791 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2237 0.0608 -0.1407 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 $$$$ XEO05224 Vancomycin M END $$$$ XEO05227 Vanillylacetone -OEChem-04222009473D 28 28 0 0 0 0 0 0 0999 V2000 -2.9345 -1.5511 -0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 1.0194 -0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 -0.1612 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 0.2289 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 0.4367 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 0.0630 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -0.6634 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 1.7249 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 -0.4712 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 -0.1566 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 1.9171 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 0.8192 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -0.3704 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -2.8352 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 1.0764 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -0.6485 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.9557 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.7980 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -1.6406 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.5862 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 2.9247 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -0.5133 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -1.2616 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 0.5060 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 0.1524 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -2.9455 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -3.0594 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -3.5758 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END $$$$ XEO05248 Vitamin C -OEChem-04222010113D 20 20 0 1 0 0 0 0 0999 V2000 0.0932 -1.1066 0.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 0.0892 -1.3863 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 2.3901 0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -0.2040 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.5695 -0.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9915 -2.1560 -0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3397 0.2618 0.7853 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6059 0.4585 -0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8212 1.0265 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -0.4082 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8077 0.2273 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -1.1481 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 0.4609 1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 1.5092 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -1.4735 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0013 -0.1462 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -0.8522 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 2.6957 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 -0.7644 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -0.2572 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 M END $$$$ XEO05250 Vitexin -OEChem-04222010023D 51 54 0 1 0 0 0 0 0999 V2000 -0.5168 -1.9413 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.7872 -2.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -2.7587 -2.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -4.3991 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 0.7274 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 -3.2048 3.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -1.8413 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 2.8638 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 4.2052 0.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 1.6132 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 -1.7618 -1.4859 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5794 -2.9664 -1.5064 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2831 -1.8038 -0.2543 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2684 -3.1559 -0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2448 -3.1489 0.9818 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1173 -0.5442 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -3.2267 2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 0.7026 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.6336 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 1.8542 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 0.5205 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 1.7690 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6034 3.1556 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5089 1.9534 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 3.1290 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 1.8647 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7444 2.9238 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 0.7204 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1366 2.8393 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 0.6361 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 1.6955 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -0.8624 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -3.8721 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -2.6788 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -2.3659 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -3.9990 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.3699 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -4.1470 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.8078 -3.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -3.5325 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -5.1095 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 0.4535 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -2.3845 3.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 4.0833 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.7072 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 3.6703 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 3.8223 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.1131 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 3.6693 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5036 -0.2564 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 2.4334 -0.3643 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 11 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 14 1 0 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 0 0 0 0 14 15 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 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-04222010023D 98 99 0 1 0 0 0 0 0999 V2000 14.8482 -2.4543 -0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.2598 1.4474 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0852 -1.9694 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5476 -1.0971 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4582 -2.5665 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9545 -0.5275 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6189 -1.8692 -0.4551 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9464 0.9864 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1159 -0.4228 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4561 -0.4479 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6327 -0.3933 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0166 1.3963 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2754 0.2787 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6896 0.6665 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0580 -2.5309 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7148 -2.4809 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2302 -0.8367 2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6446 -2.6260 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8216 0.2307 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1550 -1.0957 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3950 1.7843 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7013 1.3346 -1.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5058 1.3441 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9969 -0.4171 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2281 2.0555 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6545 -0.9980 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2666 3.5644 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5490 -2.5059 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 1.4352 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5153 -0.2731 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 2.0229 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1434 -0.7466 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 1.3129 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 0.0901 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 1.8439 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6795 -0.2912 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 3.3435 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -1.7636 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 0.9630 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 0.6044 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 1.2544 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.3547 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6013 -2.4887 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4933 -3.6436 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6802 -0.8244 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3386 -0.9639 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5531 -1.9826 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6358 1.4660 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0689 -0.2635 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3195 0.1136 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5185 1.2458 -1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8444 2.4780 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1088 -3.6252 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0290 -2.2697 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2442 -2.1445 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3658 -2.0550 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8009 -3.5723 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6826 -2.2302 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1163 0.2319 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2989 -1.3289 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0259 -1.2233 2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5257 -3.0392 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7785 -3.1616 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7308 -2.8691 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1025 -0.2055 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1508 -2.1783 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6229 2.3048 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4080 2.1330 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3367 2.1110 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2247 1.7322 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9509 0.6517 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2109 2.1763 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8231 -3.3949 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8402 1.1778 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1870 1.7736 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0026 0.6675 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2862 3.9274 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6538 3.9652 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9283 3.9852 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1076 -2.9168 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9789 -2.9137 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5482 -2.9274 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0248 0.3446 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6169 0.8130 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 3.1072 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 -1.8115 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 0.2257 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 1.1638 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 3.7823 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 3.6799 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 3.7742 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8508 -2.2408 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -2.2460 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 -2.0297 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 -0.1034 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 1.6631 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 2.3016 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.6810 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 73 1 0 0 0 0 2 8 1 0 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 $$$$ XEO05315 Zinc Nitrate M END $$$$