-ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4679 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 2.1399 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -0.6508 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 1.3918 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -0.7512 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 0.0794 0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -2.0364 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -2.1320 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 3.5952 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 2.0971 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -2.7700 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 4.0537 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 4.5069 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3389 -0.1256 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 6.3132 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 5.4074 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 5.8598 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -4.1261 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 7.6467 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 3 2 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 6 2 0 0 0 0 10 3 1 0 0 0 0 11 1 2 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 10 2 0 0 0 0 15 6 1 0 0 0 0 16 18 2 0 0 0 0 17 13 2 0 0 0 0 18 14 1 0 0 0 0 19 12 1 0 0 0 0 20 16 1 0 0 0 0 7 4 1 0 0 0 0 16 17 1 0 0 0 0 12 8 2 0 0 0 0 M END > (2) 2 > (2) Genistein > (2) 446-72-0 > (2) Phyto > (2) -2.439959925000000e+000 > (2) 2.840000000000000e+000 > (2) Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3496 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 2.1374 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 1.5382 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 0.0318 0.2299 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2693 1.9642 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -0.6598 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -0.4855 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 3.5195 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -1.3663 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -0.5914 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 3.3424 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -1.9299 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 4.1248 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -1.2249 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -2.0013 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 3.9302 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 -2.5544 -1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 15 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 5 8 1 0 0 0 0 14 9 2 0 0 0 0 13 16 2 0 0 0 0 M END > (3) 3 > (3) Equol > (3) 531-95-3 > (3) Phyto > (3) -2.388164479000000e+000 > (3) 3.670000000000000e+000 > (3) Oc1ccc(cc1)C2COc3cc(O)ccc3C2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0301 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 2.0906 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4129 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6773 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.0475 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7068 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 -0.9644 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 -3.7242 4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -2.9760 4.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -1.7126 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -1.9702 2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.7184 2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5496 -3.9818 5.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 10 1 0 0 0 0 6 2 2 0 0 0 0 M END > (6) 6 > (6) 4-n-Octylphenol > (6) 1806-26-4 > (6) Phenol > (6) -1.803137827000000e+000 > (6) 5.500000000000000e+000 > (6) CCCCCCCCc1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3378 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 2.0963 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 2.0614 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 2.4482 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 1.8710 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 2.9394 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.8515 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 3.4132 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.9998 2.7152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 3.6103 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 2.5471 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 4.2611 0.0503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 2.4560 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 3.1547 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 3.1616 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 3.5128 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 12 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 3 1 0 0 0 0 16 5 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 13 10 2 0 0 0 0 16 18 2 0 0 0 0 M END > (7) 7 > (7) o,p'-DDE > (7) 3424-82-6 > (7) DDT > (7) -1.814133211000000e+000 > (7) 6.000000000000000e+000 > (7) Clc1ccc(cc1)C(=C(Cl)Cl)c2ccccc2Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 28 28 0 0 0 0 0 0 0 0999 V2000 -0.3816 1.8515 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 0.4744 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 2.7178 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.1143 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 3.4310 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -1.4405 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 2.7864 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 0.5978 0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3557 -2.0187 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 4.2818 -0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 2.3917 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -0.3297 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 4.9746 -2.3246 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1925 -3.5300 1.3158 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4864 5.8258 -2.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 -4.1528 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -4.1392 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 5.8711 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2572 -4.1581 3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 5.9045 -1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1617 5.0046 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -3.6252 3.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 1.5767 -0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6206 0.2253 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -5.6450 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 6.3909 -4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6139 -3.6440 4.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6146 5.0380 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 4 2 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 10 1 0 0 0 0 14 9 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 14 1 0 0 0 0 18 13 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 18 1 0 0 0 0 22 17 1 0 0 0 0 23 11 2 0 0 0 0 24 23 1 0 0 0 0 25 16 1 0 0 0 0 26 15 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 12 24 2 0 0 0 0 M END > (10) 10 > (10) Bis(2-ethylhexyl)phthalate > (10) 117-81-7 > (10) Phthalate > (10) -5.000000000000000e+003 > (10) 7.600000000000000e+000 > (10) 8.390000000000001e+000 > (10) CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0162 1.3443 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -0.0379 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -0.7464 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 1.8804 -0.0002 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0181 1.4772 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -0.6215 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 3.3833 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -2.1421 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -0.6892 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.0906 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 4.0549 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -2.7958 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -2.0671 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 5.4336 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 5.4689 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 6.1403 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 2 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 2 3 1 0 0 0 0 13 9 2 0 0 0 0 17 16 1 0 0 0 0 M END > (16) 16 > (16) Flavanone > (16) 487-26-3 > (16) Phyto > (16) -2.249499718000000e+000 > (16) 3.140000000000000e+000 > (16) 3.280000000000000e+000 > (16) O=C1CC(Oc2ccccc12)c3ccccc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 22 0 0 0 0 0 0 0 0999 V2000 0.0149 1.3970 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 0.0462 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 2.1119 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.1572 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -0.6514 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 2.0093 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 2.0405 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 2.9984 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 2.8963 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -0.0908 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -1.8822 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 3.5601 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 2.6784 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 2.7525 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 3.7047 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -2.5301 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -0.7515 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -1.9660 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 3.5805 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 3.4497 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 2 0 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 15 8 2 0 0 0 0 16 11 2 0 0 0 0 17 10 1 0 0 0 0 18 16 1 0 0 0 0 19 15 1 0 0 0 0 20 12 1 0 0 0 0 14 19 2 0 0 0 0 13 20 2 0 0 0 0 17 18 2 0 0 0 0 M END > (18) 18 > (18) Triphenylethylene > (18) 58-72-0 > (18) DES > (18) -1.975501214000000e+000 > (18) 5.490000000000000e+000 > (18) c1ccc(cc1)C=C(c2ccccc2)c3ccccc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 0.1436 0.7711 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 5.0369 3.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 5.1021 4.8686 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1812 -0.5634 -2.4608 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3257 1.4794 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 4.9657 2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 1.3948 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 5.0489 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 4.9193 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 3.4152 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 4.8552 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 4.9901 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 4.9018 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.7144 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 2.7991 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 4.9678 5.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 5.3048 5.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -1.1802 -2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -1.3463 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 13 2 0 0 0 0 7 1 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 2 0 0 0 0 15 5 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 4 1 0 0 0 0 10 15 2 0 0 0 0 8 2 2 0 0 0 0 M END > (19) 19 > (19) 4,4'-Methylenebis(N,N-dimethylaniline) > (19) 101-61-1 > (19) DDT > (19) -1.000000000000000e+004 > (19) 4.370000000000000e+000 > (19) CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3560 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 2.0934 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -0.6842 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.1397 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 1.5374 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.0480 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -1.9028 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -0.4433 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 2.3303 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 3.4438 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 1.3100 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 0.3609 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 1.7415 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 1.9630 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 4.0834 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 3.3457 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 4 5 1 0 0 0 0 17 16 1 0 0 0 0 9 13 1 0 0 0 0 M END > (21) 21 > (21) Flavone > (21) 525-82-6 > (21) Phyto > (21) -2.396764651000000e+000 > (21) 3.560000000000000e+000 > (21) 3.510000000000000e+000 > (21) O=C1C=C(Oc2ccccc12)c3ccccc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0073 1.4511 0.4744 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8204 -0.1178 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.8760 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 2.0521 0.6032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 2.4620 -0.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 1.5542 2.0877 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -0.2997 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.1130 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -0.2324 -2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.2503 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -0.3270 -3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -2.4766 3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -0.3373 -3.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -3.0519 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -0.2171 -2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -1.0967 3.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -3.2629 4.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -0.4305 -4.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 8 2 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 17 13 1 0 0 0 0 16 12 1 0 0 0 0 M END > (23) 23 > (23) HPTE > (23) 2971-36-0 > (23) DDT > (23) -1.472144608000000e+000 > (23) 4.550000000000000e+000 > (23) Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3562 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.1395 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -0.6841 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 2.0934 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 1.5372 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -0.4450 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.0482 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -1.9027 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 2.3315 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.3614 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 1.7463 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 -0.2005 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 3.4435 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 1.3100 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 1.9628 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 4.0834 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 3.3459 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 8 2 0 0 0 0 15 8 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 4 3 1 0 0 0 0 18 17 2 0 0 0 0 7 11 1 0 0 0 0 M END > (26) 26 > (26) 6-Hydroxyflavone > (26) 6665-83-4 > (26) Phyto > (26) -2.768375721000000e+000 > (26) 3.030000000000000e+000 > (26) Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3553 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.5359 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 2.0927 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.6853 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 0.1366 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 2.3264 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -0.4491 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.0474 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -1.9041 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 1.7300 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 0.3426 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 2.5042 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 3.4427 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 1.3093 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 1.9622 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 4.0827 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 3.3453 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 1 1 0 0 0 0 10 5 2 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 9 2 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 5 6 1 0 0 0 0 18 17 2 0 0 0 0 8 12 1 0 0 0 0 M END > (27) 27 > (27) 7-Hydroxyflavone > (27) 6665-86-7 > (27) Phyto > (27) -1.000000000000000e+004 > (27) 3.620000000000000e+000 > (27) 3.030000000000000e+000 > (27) Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0150 1.4847 0.0144 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4510 3.5058 1.4279 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0080 -0.0124 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 2.0117 0.0022 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5834 1.9797 1.1747 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1793 1.4039 1.1943 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6054 -0.7589 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 4.1104 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 3.5357 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 2.1230 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -0.1175 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 1.5516 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -0.7017 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 3.9330 1.7427 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3215 -0.0979 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 2.6902 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -0.6428 -2.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 1.3050 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.9121 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 3.7618 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 4.2983 0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 18 1 0 0 0 0 16 12 1 0 0 0 0 17 15 2 0 0 0 0 18 10 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 14 1 0 0 0 0 13 11 1 0 0 0 0 7 15 1 0 0 0 0 2 5 1 0 0 0 0 16 14 1 0 0 0 0 M END > (28) 28 > (28) Epitestesterone > (28) 481-30-1 > (28) Steroid > (28) -1.004464909000000e+000 > (28) 3.320000000000000e+000 > (28) 3.270000000000000e+000 > (28) CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 21 0 0 0 0 0 0 0 0999 V2000 -0.0193 1.5733 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9828 -0.0737 -1.2337 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4891 1.8240 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 0.8722 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 1.8475 -1.4317 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1525 0.7187 -2.2707 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0369 1.4917 -3.2790 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0971 3.1498 -2.0018 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5534 3.1888 -3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 2.2314 -4.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 2.7355 -2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -1.7249 -1.7192 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 2.3481 1.3489 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -0.7141 -0.3602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -0.6905 1.4979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 0.7281 -1.0158 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 3.1316 0.7899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 2 1 0 0 0 0 14 1 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 5 1 0 0 0 0 18 4 1 0 0 0 0 7 2 1 0 0 0 0 2 5 1 0 0 0 0 8 12 1 0 0 0 0 8 11 1 0 0 0 0 M END > (29) 29 > (29) Aldrin > (29) 309-00-2 > (29) Pesticide > (29) -2.018253194000000e+000 > (29) 6.500000000000000e+000 > (29) 6.750000000000000e+000 > (29) ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 2.1547 0.0014 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1874 -0.6686 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 2.0562 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -0.7118 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 3.0421 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 3.0287 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 3.8257 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 1.3488 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0340 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 5 2 0 0 0 0 11 10 1 0 0 0 0 6 11 2 0 0 0 0 M END > (30) 30 > (30) 2-sec-Butylphenol > (30) 89-72-5 > (30) Phenol > (30) -2.521703387000000e+000 > (30) 3.270000000000000e+000 > (30) 3.460000000000000e+000 > (30) CCC(C)c1ccccc1O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.0882 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0302 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 2.1126 0.0198 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2072 -0.6797 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4175 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -0.6321 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 2.9842 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 2.9978 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 3.7298 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 4 6 2 0 0 0 0 M END > (31) 31 > (31) 4-sec-Butylphenol > (31) 99-71-8 > (31) Phenol > (31) -2.442522141000000e+000 > (31) 3.080000000000000e+000 > (31) 3.460000000000000e+000 > (31) CCC(C)c1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1691 2.2101 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.1777 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -0.5305 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -0.5171 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -2.0604 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 3.5597 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 3.5925 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.2672 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > (32) 32 > (32) Sec-butylbenzene > (32) 135-98-8 > (32) Other > (32) -1.000000000000000e+004 > (32) 4.570000000000000e+000 > (32) 3.940000000000000e+000 > (32) CCC(C)c1ccccc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0609 1.4499 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0443 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -0.6307 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 2.2600 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 -0.3657 1.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 1.7159 0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 3.6017 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -1.5398 -0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -0.7063 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 2.0724 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 4.3974 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 -2.2028 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 1.3107 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.0707 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 5.8794 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -3.1794 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 9 14 2 0 0 0 0 M END > (33) 33 > (33) Diethyl phthalate > (33) 84-66-2 > (33) Phthalate > (33) -3.437382502000000e+000 > (33) 2.420000000000000e+000 > (33) 2.650000000000000e+000 > (33) CCOC(=O)c1ccccc1C(=O)OCC $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 22 0 0 0 0 0 0 0 0999 V2000 0.3792 1.4603 -0.2311 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4952 -0.1557 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -0.8637 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.6079 -0.3466 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 2.0372 -1.7656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 2.4612 1.1440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -0.2770 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 -0.1710 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -0.2850 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -2.2370 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -0.4345 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -2.4417 -2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.4246 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -3.0274 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -0.3099 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -1.0627 -3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -3.2169 -3.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 -0.5722 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -2.3337 -4.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9400 -0.5452 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 8 2 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 17 13 1 0 0 0 0 16 12 1 0 0 0 0 M END > (34) 34 > (34) p,p'-Methoxychlor > (34) 72-43-5 > (34) DDT > (34) -1.944466980000000e+000 > (34) 5.080000000000000e+000 > (34) 5.670000000000000e+000 > (34) COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0192 1.5678 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0167 -0.0782 -1.1965 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4873 1.8520 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 0.9022 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 1.8550 -1.4582 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2414 0.7381 -2.2778 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9744 1.5701 -1.5491 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8786 -0.1677 -2.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 0.7407 -2.8469 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9723 2.3568 1.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.7202 -1.6680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -0.7137 -0.4085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.6933 1.5238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 0.7837 -0.9986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 3.1946 0.7674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 3.1126 -1.6709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -0.2481 -2.7943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 5 1 0 0 0 0 16 4 1 0 0 0 0 17 8 1 0 0 0 0 18 10 1 0 0 0 0 2 7 1 0 0 0 0 5 2 1 0 0 0 0 10 9 1 0 0 0 0 M END > (35) 35 > (35) Chlordane > (35) 57-74-9 > (35) Pesticide > (35) -1.513103216000000e+000 > (35) 6.220000000000000e+000 > (35) 6.260000000000000e+000 > (35) ClC1CC2C(C1Cl)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3826 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 0.0300 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6800 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.0892 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4131 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.4483 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7006 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -1.6559 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.2626 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 3.8251 0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 2.3024 -0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -2.4157 -0.0233 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 0.2600 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 10 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 4 1 0 0 0 0 14 7 1 0 0 0 0 4 2 1 0 0 0 0 M END > (36) 36 > (36) 2,4,5-T > (36) 93-76-5 > (36) Pesticide > (36) -3.180556169000000e+000 > (36) 3.310000000000000e+000 > (36) 3.260000000000000e+000 > (36) OC(=O)COc1cc(Cl)c(Cl)cc1Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 26 0 0 0 0 0 0 0 0999 V2000 -0.0189 1.5458 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4286 1.5735 1.5009 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4482 0.0143 1.5284 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0374 -0.4212 1.4893 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4660 1.9761 -0.0013 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4998 -0.4042 0.0257 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0681 1.9589 1.5038 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7946 0.7449 2.1871 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1929 0.7877 -0.7024 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5803 -0.7750 2.6887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 2.4172 2.6496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -0.8311 -1.1549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.3446 -1.1510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 3.6529 -0.4842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -2.0838 -0.4112 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -2.1095 1.9334 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 3.6312 1.9596 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.7257 3.9669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 0.8165 -0.3759 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 0.7414 1.8134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 0.7636 -2.4735 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 1 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 17 5 1 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 10 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 6 3 1 0 0 0 0 5 9 1 0 0 0 0 10 7 1 0 0 0 0 7 4 1 0 0 0 0 5 4 1 0 0 0 0 M END > (37) 37 > (37) Mirex > (37) 2385-85-5 > (37) Pesticide > (37) -1.000000000000000e+004 > (37) 6.890000000000000e+000 > (37) 7.010000000000000e+000 > (37) ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0192 1.5678 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0163 -0.0782 -1.1968 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4875 1.8519 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 0.9025 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 1.8562 -1.4581 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2386 0.7363 -2.2782 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8655 -0.1359 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 0.2751 -2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.5079 -1.5775 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9727 2.3567 1.3219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -1.7202 -1.6676 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -0.7137 -0.4080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -0.6933 1.5236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 0.7844 -1.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 3.1934 0.7688 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 2.8672 -2.3577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 5 1 0 0 0 0 16 4 1 0 0 0 0 17 10 1 0 0 0 0 2 7 1 0 0 0 0 5 2 1 0 0 0 0 9 8 2 0 0 0 0 M END > (38) 38 > (38) Heptachlor > (38) 76-44-8 > (38) Pesticide > (38) -1.643436984000000e+000 > (38) 6.100000000000000e+000 > (38) 5.860000000000000e+000 > (38) ClC1C=CC2C1C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1144 0.0019 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 2.1392 -0.0756 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8514 1.9546 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 -0.7430 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 1.1673 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 3.1591 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 1.5295 1.2764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 1.7065 -1.6508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.7838 -3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 0.0508 2.5281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 1.5812 -2.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 3.5742 -2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 3.3045 -4.6606 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -0.6312 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -2.1211 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -2.0078 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -2.7525 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 10 1 0 0 0 0 15 2 1 0 0 0 0 16 5 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 12 10 2 0 0 0 0 16 18 2 0 0 0 0 M END > (39) 39 > (39) o,p'-DDD > (39) 53-19-0 > (39) DDT > (39) -1.523827081000000e+000 > (39) 5.870000000000000e+000 > (39) ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0160 1.3251 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -0.6520 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 2.0051 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.0299 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 1.3570 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -2.0319 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.9990 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 2.0499 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 3.4638 0.0268 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4615 -2.7458 -0.0357 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1018 3.4364 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 3.9610 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 3.9659 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -3.0016 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -4.0816 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 11 1 0 0 0 0 2 5 1 0 0 0 0 M END > (40) 40 > (40) Prometon > (40) 1610-18-0 > (40) Pesticide > (40) -5.000000000000000e+003 > (40) 2.990000000000000e+000 > (40) 3.570000000000000e+000 > (40) COc1nc(NC(C)C)nc(NC(C)C)n1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0159 1.3246 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -0.6522 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 1.3476 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 2.0017 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.0249 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.7110 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 3.3815 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -0.8244 -0.0382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -2.1758 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 4.1273 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -2.7063 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 5.6285 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 6 2 1 0 0 0 0 M END > (41) 41 > (41) Simazine > (41) 122-34-9 > (41) Pesticide > (41) -1.000000000000000e+004 > (41) 2.180000000000000e+000 > (41) 2.400000000000000e+000 > (41) CCNc1nc(Cl)nc(NCC)n1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0245 1.5256 0.0147 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8806 -0.5005 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.4861 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -1.4123 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 2.1588 -0.4599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 2.1149 -1.1528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 2.1059 1.6718 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.2390 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -1.1799 -2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -1.3709 -3.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -1.9849 1.8961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -1.6227 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -0.6812 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -1.9272 -5.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.0492 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.8680 3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -0.5045 2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.4122 3.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 13 2 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 11 1 0 0 0 0 16 3 1 0 0 0 0 17 5 1 0 0 0 0 18 16 2 0 0 0 0 19 18 1 0 0 0 0 14 11 1 0 0 0 0 17 19 2 0 0 0 0 M END > (45) 45 > (45) o,p'-DDT > (45) 789-02-6 > (45) DDT > (45) -1.689194475000000e+000 > (45) 6.790000000000000e+000 > (45) Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3799 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -0.6799 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0284 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 1.4127 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 2.0883 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.4157 -0.0221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 2.3011 -0.0219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 3.8242 0.0116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -0.8191 -0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 2.2273 0.0214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 1 1 0 0 0 0 3 4 2 0 0 0 0 M END > (46) 46 > (46) Hexachlorobenzene > (46) 118-74-1 > (46) Pesticide > (46) -1.000000000000000e+004 > (46) 5.730000000000000e+000 > (46) 5.860000000000000e+000 > (46) Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1433 0.0073 0.1504 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3852 1.8780 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.0159 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 2.7790 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 3.0536 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 1.0278 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.7071 -2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -0.4185 0.5897 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -0.7779 -1.4145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 2.9159 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 2.5245 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 3.2291 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 3.3772 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 2.1572 -3.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 1.3505 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 2.9305 -1.6613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 3.4814 -4.1399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 5 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 7 2 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 2 0 0 0 0 M END > (47) 47 > (47) p,p'-DDD > (47) 72-54-8 > (47) DDT > (47) -1.703434914000000e+000 > (47) 6.020000000000000e+000 > (47) 5.870000000000000e+000 > (47) ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3378 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 2.0963 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 2.0614 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 1.9418 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 2.9710 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 1.8710 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 2.9393 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.8515 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 3.4135 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 3.5133 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 2.5471 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 2.6501 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 3.6102 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 3.6747 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 4.4016 -0.0232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 4.2609 0.0502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 7 1 0 0 0 0 14 5 2 0 0 0 0 15 8 2 0 0 0 0 16 6 1 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 M END > (48) 48 > (48) p,p'-DDE > (48) 72-55-9 > (48) DDT > (48) -1.696847439000000e+000 > (48) 6.510000000000000e+000 > (48) 6.000000000000000e+000 > (48) Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0085 1.4510 0.4747 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8219 -0.1171 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -0.8760 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 2.0528 0.6057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 2.4617 -0.7115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 1.5533 2.0871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -0.3007 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.1113 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.2322 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -2.2501 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -0.3250 -3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -2.4757 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.3364 -3.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -3.0504 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -0.2154 -2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -1.0997 3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -3.4800 4.2745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -0.4564 -5.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 8 2 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 17 13 1 0 0 0 0 16 12 1 0 0 0 0 M END > (49) 49 > (49) p,p'-DDT > (49) 50-29-3 > (49) DDT > (49) -1.762301573000000e+000 > (49) 6.910000000000000e+000 > (49) 6.790000000000000e+000 > (49) Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3783 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.0887 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6821 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.4186 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.0380 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -2.1653 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 2.2246 0.0214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 3.8245 0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -0.8941 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -2.8589 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 -2.8681 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.3163 -0.0235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -4.9350 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -4.2376 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -4.2472 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -6.2936 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 6 4 1 0 0 0 0 14 15 1 0 0 0 0 M END > (51) 51 > (51) 2,3,4,5-Tetrachloro-4'-biphenylol > (51) PCB > (51) -1.730587160000000e+000 > (51) 5.850000000000000e+000 > (51) Oc1ccc(cc1)-c2cc(Cl)c(Cl)c(Cl)c2Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3844 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -2.0394 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -0.6889 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 0.0339 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -0.6510 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -2.7527 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.0976 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -0.6792 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 -2.0827 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4277 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 0.0242 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 -4.4884 -0.0707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 0.2367 -0.0804 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 3.8334 0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.8917 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -2.7017 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.0467 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 8 2 0 0 0 0 12 3 2 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 8 1 0 0 0 0 16 6 1 0 0 0 0 17 2 1 0 0 0 0 18 1 1 0 0 0 0 9 4 2 0 0 0 0 7 2 1 0 0 0 0 M END > (56) 56 > (56) 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol > (56) 13049-13-3 > (56) PCB > (56) -2.098563945000000e+000 > (56) 5.370000000000000e+000 > (56) Oc1c(Cl)cc(cc1Cl)-c2cc(Cl)c(O)c(Cl)c2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.7103 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6779 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7702 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0589 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.0919 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1290 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 2.0324 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 2.0096 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 1.9962 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 7 5 2 0 0 0 0 M END > (63) 63 > (63) 4-tert-Butylphenol > (63) 98-54-4 > (63) Phenol > (63) -2.674471218000000e+000 > (63) 3.310000000000000e+000 > (63) 3.420000000000000e+000 > (63) CC(C)(C)c1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0159 1.3246 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 2.0041 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 0.0356 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -0.6497 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 1.3582 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 1.9990 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -2.0295 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 2.2485 -0.0225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 3.4639 0.0268 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4668 -2.7407 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 3.9817 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 3.9537 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -4.2494 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 6 2 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 5 4 1 0 0 0 0 M END > (68) 68 > (68) Atrazine > (68) 1912-24-9 > (68) Pesticide > (68) -1.000000000000000e+004 > (68) 2.610000000000000e+000 > (68) 2.820000000000000e+000 > (68) CCNc1nc(Cl)nc(NC(C)C)n1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0194 1.5785 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0065 -0.0825 -1.2085 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0938 0.8736 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 1.8351 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.8129 -2.2667 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5235 1.7969 -1.4247 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0199 2.2225 -4.1196 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.9428 3.1556 -3.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 0.9545 -4.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 3.1794 -1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 0.1131 -3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 2.7951 -5.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.7255 -1.7262 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 2.3759 1.3323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -0.7131 -0.3916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -0.6923 1.5178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 3.1818 0.7528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 0.7149 -0.9206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 8 2 0 0 0 0 14 2 1 0 0 0 0 15 1 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 5 1 0 0 0 0 19 4 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 8 10 1 0 0 0 0 M END > (70) 70 > (70) Endosulfan, technical grade > (70) 115-29-7 > (70) Pesticide > (70) -1.874831052000000e+000 > (70) 3.830000000000000e+000 > (70) 3.500000000000000e+000 > (70) ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 25 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5467 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4434 1.5677 -1.5044 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4658 0.0075 -1.4771 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4979 -0.3935 0.0256 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4675 1.9867 -0.0013 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0231 -0.4065 -1.4948 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0569 1.9509 -1.4804 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1842 0.8072 0.7466 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7582 0.7548 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 0.7494 -3.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -0.8084 -2.6173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 2.3895 -2.6766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -0.8356 1.1503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.3460 1.1674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -2.0618 0.4984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 3.6705 0.4678 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 3.6204 -1.9393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -2.0858 -1.9654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 0.8326 2.5129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 0.8197 0.4436 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 12 4 1 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 1 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 19 7 1 0 0 0 0 20 9 1 0 0 0 0 21 9 1 0 0 0 0 6 3 1 0 0 0 0 10 7 1 0 0 0 0 5 9 1 0 0 0 0 7 4 1 0 0 0 0 5 4 1 0 0 0 0 M END > (72) 72 > (72) Kepone > (72) 143-50-0 > (72) Pesticide > (72) -1.584985223000000e+000 > (72) 5.410000000000000e+000 > (72) 4.910000000000000e+000 > (72) ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1536 0.0321 -1.2677 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1328 1.5619 -1.2593 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3923 3.8581 0.0095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 2.1592 -2.7199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -0.5652 0.1930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 0.0999 -2.7175 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -0.6281 0.0149 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 2.1072 1.4938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 1 1 0 0 0 0 3 4 1 0 0 0 0 M END > (73) 73 > (73) Lindane (gama-HCH) > (73) 58-89-9 > (73) Pesticide > (73) -2.120558239000000e+000 > (73) 4.140000000000000e+000 > (73) 4.260000000000000e+000 > (73) ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3342 0.0094 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0042 0.0004 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 1.8372 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -0.4957 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 2.1093 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 0.6403 0.0426 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8155 2.3998 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 2.5922 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -0.6845 -0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 3.0031 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 0.5307 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 3.3566 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 3.1648 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 3.6402 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -0.5431 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 3.9608 -2.6492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 3.5285 2.7305 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 0.7374 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 3 2 0 0 0 0 11 6 1 0 0 0 0 12 8 2 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 6 1 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 M END > (77) 77 > (77) Vinclozolin > (77) 50471-44-8 > (77) Pesticide > (77) -2.497630529000000e+000 > (77) 3.100000000000000e+000 > (77) 3.030000000000000e+000 > (77) CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0051 1.2669 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -0.0415 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -0.7656 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 2.0161 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -1.7505 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 -0.4739 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 1.7545 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 2.9951 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 3.4258 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -2.1271 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 2.4583 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.4249 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 3.6934 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -1.1538 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -0.7690 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.9672 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 4.1167 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -2.7944 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.7847 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 1.9929 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 7 1 0 0 0 0 12 5 2 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 2 1 0 0 0 0 16 1 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 M END > (78) 78 > (78) Diethylstilbestrol (DES) > (78) 56-53-1 > (78) DES > (78) -1.659231251000000e+000 > (78) 5.070000000000000e+000 > (78) 5.640000000000000e+000 > (78) CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0053 -0.0040 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 2.0262 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -0.6955 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -0.6928 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 2.9139 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.6220 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 2.9873 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -2.7701 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 3.3952 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -2.0765 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 2.1003 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -2.0743 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -4.1289 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 3.4593 -0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 1.9922 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 2.0118 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 6 1 0 0 0 0 11 4 2 0 0 0 0 12 7 2 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 M END > (85) 85 > (85) Bisphenol A > (85) 80-05-7 > (85) DDT > (85) -2.388164479000000e+000 > (85) 3.320000000000000e+000 > (85) 3.640000000000000e+000 > (85) CC(C)(c1ccc(O)cc1)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0458 1.5259 0.0260 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7716 -2.4575 -1.3216 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0164 -0.0041 0.0127 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7109 -2.0096 -1.2084 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7155 -0.4930 -1.2458 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3845 2.0679 0.0220 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4534 -2.0864 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -0.5519 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 1.9918 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 0.0339 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -2.7072 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 -3.9472 -1.6301 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3526 3.6009 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 1.5628 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 4.0995 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -4.1111 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 4.9369 1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 3.5188 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 2.0335 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -1.7326 -2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -4.3633 -2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 14 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 18 1 0 0 0 0 16 11 1 0 0 0 0 17 15 2 0 0 0 0 18 9 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 12 1 0 0 0 0 13 15 1 0 0 0 0 5 10 1 0 0 0 0 4 2 1 0 0 0 0 12 16 1 0 0 0 0 M END > (86) 86 > (86) Dihydrotestosterone > (86) 521-18-6 > (86) Steroid > (86) 2.139566769000000e+000 > (86) 3.550000000000000e+000 > (86) 3.070000000000000e+000 > (86) CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O $$$$ BETA-ESTRADIOL -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 23 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5501 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4984 -0.4218 -1.3645 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9523 0.0560 -1.4774 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5554 -0.4226 -2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 -1.4994 -3.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 2.0262 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 1.5668 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -1.9404 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.3731 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 0.2475 -3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.8407 1.2901 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8212 -2.2572 -2.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -1.9107 -4.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 0.7881 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -1.2448 -5.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -0.1567 -4.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 2.0792 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 3.1663 1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -1.6549 -6.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 8 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 1 1 0 0 0 0 13 9 1 0 0 0 0 14 6 1 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 11 2 0 0 0 0 18 1 1 0 0 0 0 19 12 1 0 0 0 0 20 16 1 0 0 0 0 10 15 1 0 0 0 0 3 4 1 0 0 0 0 6 13 1 0 0 0 0 14 16 2 0 0 0 0 M END > (87) 87 > (87) 17b-Estradiol (E2) > (87) 50-28-2 > (87) Steroid > (87) -1.205582390000000e-001 > (87) 4.010000000000000e+000 > (87) 3.940000000000000e+000 > (87) CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5501 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0291 -0.0040 -0.0136 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4431 -0.4236 0.3304 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3451 0.0609 -0.8122 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7510 -0.4205 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 1.8909 0.0135 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0403 -0.3333 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -1.5028 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 0.7018 0.7274 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8271 2.0383 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 1.5734 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -1.9433 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 0.2532 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -2.2657 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 -1.9154 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3794 -1.2458 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 3.1026 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -0.1528 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 2.0497 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 0.1211 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6652 -1.6576 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 8 1 0 0 0 0 16 18 1 0 0 0 0 17 6 1 0 0 0 0 18 13 2 0 0 0 0 19 1 1 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 7 9 1 0 0 0 0 3 4 1 0 0 0 0 8 14 1 0 0 0 0 15 16 2 0 0 0 0 M END > (88) 88 > (88) Estriol > (88) 50-27-1 > (88) Steroid > (88) -3.146571671000000e+000 > (88) 2.450000000000000e+000 > (88) 2.810000000000000e+000 > (88) CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 23 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5501 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0078 -0.0041 -0.0028 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4108 -0.4385 0.3688 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3397 0.0264 -0.7600 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7356 -0.4694 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -1.5487 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 1.9133 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 2.0209 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 1.5386 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -0.2979 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -1.9591 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 0.1879 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -2.2947 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3006 -1.9745 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 0.7738 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 2.9045 -0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 -1.3212 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -0.2311 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 2.0417 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6252 -1.7450 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 9 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 5 1 0 0 0 0 13 11 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 7 2 0 0 0 0 17 18 1 0 0 0 0 18 12 2 0 0 0 0 19 1 1 0 0 0 0 20 17 1 0 0 0 0 10 15 1 0 0 0 0 3 4 1 0 0 0 0 6 13 1 0 0 0 0 14 17 2 0 0 0 0 M END > (89) 89 > (89) Estrone > (89) 53-16-7 > (89) Steroid > (89) -5.000000000000000e+003 > (89) 3.130000000000000e+000 > (89) 3.430000000000000e+000 > (89) CC12CCC3C(CCc4cc(O)ccc34)C1CCC2=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5501 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0291 -0.0040 -0.0136 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4432 -0.4236 0.3304 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3451 0.0609 -0.8123 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7510 -0.4204 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 1.8909 0.0136 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0359 -1.5027 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 2.0163 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 2.0383 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 1.5734 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -0.3333 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -1.9433 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 2.1163 -2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 0.2533 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -2.2657 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 0.7018 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 -1.9153 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3794 -1.2457 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 3.1038 0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -0.1528 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 2.0497 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6653 -1.6575 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 10 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 5 2 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 8 3 0 0 0 0 14 5 1 0 0 0 0 15 12 1 0 0 0 0 16 6 1 0 0 0 0 17 7 1 0 0 0 0 18 20 1 0 0 0 0 19 6 1 0 0 0 0 20 14 2 0 0 0 0 21 1 1 0 0 0 0 22 18 1 0 0 0 0 11 16 1 0 0 0 0 3 4 1 0 0 0 0 7 15 1 0 0 0 0 17 18 2 0 0 0 0 M END > (90) 90 > (90) Ethynylestradiol > (90) 57-63-6 > (90) Steroid > (90) -1.416193203000000e+000 > (90) 3.670000000000000e+000 > (90) 4.120000000000000e+000 > (90) CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 41 44 0 0 0 0 0 0 0 0999 V2000 -0.0099 1.5501 0.0027 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0268 1.5300 -1.3576 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4409 1.9854 -0.0149 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4315 2.0356 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 18.8908 -10.5118 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9025 3.1083 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 3.5056 0.0662 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5700 18.4917 -9.1551 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0607 3.8423 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -0.4652 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 0.0190 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 1.8499 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 1.3958 -2.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 -0.3654 0.3730 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3682 14.5739 -5.9034 S 0 0 3 0 0 0 0 0 0 0 0 0 5.2065 3.5453 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 0.8038 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 15.0681 -4.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 18.3075 -11.5346 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 18.4465 -10.5986 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1199 20.2832 -10.6428 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 18.9360 -9.0684 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 19.0750 -8.1324 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 2.9104 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 1.8262 -2.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -0.5127 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -1.5903 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 16.9689 -9.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 4.1418 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3113 3.3468 -2.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 15.0470 -7.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 16.5698 -7.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 12.7705 -6.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 5.6628 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 12.1344 -4.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 10.6134 -4.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 6.2990 -2.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 7.8200 -2.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 8.4562 -3.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 9.9772 -3.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 4 1 0 0 0 0 9 29 1 0 0 0 0 10 8 1 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 1 1 0 0 0 0 14 5 1 0 0 0 0 15 3 1 0 0 0 0 16 34 1 0 0 0 0 17 7 1 0 0 0 0 18 13 1 0 0 0 0 19 16 2 0 0 0 0 20 6 1 0 0 0 0 21 6 1 0 0 0 0 22 6 1 0 0 0 0 23 9 1 0 0 0 0 24 9 1 0 0 0 0 25 17 2 0 0 0 0 26 14 2 0 0 0 0 27 3 1 0 0 0 0 28 15 1 0 0 0 0 29 33 1 0 0 0 0 30 8 1 0 0 0 0 31 25 1 0 0 0 0 32 16 1 0 0 0 0 33 32 1 0 0 0 0 34 36 1 0 0 0 0 35 30 1 0 0 0 0 36 37 1 0 0 0 0 37 41 1 0 0 0 0 38 35 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 15 18 1 0 0 0 0 11 12 1 0 0 0 0 7 5 2 0 0 0 0 26 25 1 0 0 0 0 M END > (91) 91 > (91) ICI 182780 > (91) 129453-61-8 > (91) Steroid > (91) -1.000000000000000e+004 > (91) 9.090000000000000e+000 > (91) CC12CCC3C(C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 26 0 0 0 0 0 0 0 0999 V2000 -0.0147 1.5400 0.0188 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8802 -0.1561 -0.5082 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0414 -1.6220 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -0.0097 -0.0412 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4146 0.1594 -0.8322 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5176 -0.3993 0.2821 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4843 1.8202 0.0425 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0053 -2.3651 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 2.0645 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2511 1.6683 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -0.4087 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.3751 -1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.5879 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -1.9250 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 3.0689 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0747 -2.3028 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9901 -1.7501 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0585 2.9879 2.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -2.4097 -2.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -0.2476 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 2.0423 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2524 0.5965 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 4.4188 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 10 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 7 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 14 1 0 0 0 0 17 20 1 0 0 0 0 18 15 2 0 0 0 0 19 17 2 0 0 0 0 20 12 1 0 0 0 0 21 1 1 0 0 0 0 22 2 1 0 0 0 0 23 15 1 0 0 0 0 11 13 1 0 0 0 0 6 5 1 0 0 0 0 3 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > (92) 92 > (92) Progesterone > (92) 57-83-0 > (92) Steroid > (92) -7.034349140000000e-001 > (92) 3.870000000000000e+000 > (92) 3.670000000000000e+000 > (92) CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C $$$$ PROMEGESTONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 24 27 0 0 0 0 0 0 0 0999 V2000 0.0501 1.6340 -0.6382 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5196 4.4098 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 5.6800 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 0.1661 -0.2482 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5050 2.1722 -0.6107 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0852 6.2729 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 3.5016 -1.3528 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4802 7.4409 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 2.4836 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 3.8923 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -0.2385 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 1.0449 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 6.5569 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 4.0585 -1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8372 -0.6724 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 5.5418 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 8.0679 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -1.4833 -1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 9.1814 1.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 7.3868 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 1.7416 -2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.0071 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2925 -0.4991 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -1.3640 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 6 2 0 0 0 0 9 1 1 0 0 0 0 10 9 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 7 1 0 0 0 0 15 4 1 0 0 0 0 16 14 1 0 0 0 0 17 20 1 0 0 0 0 18 15 2 0 0 0 0 19 17 2 0 0 0 0 20 13 1 0 0 0 0 21 1 1 0 0 0 0 22 4 1 0 0 0 0 23 15 1 0 0 0 0 24 23 1 0 0 0 0 11 12 1 0 0 0 0 7 2 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > (93) 93 > (93) PROMEGESTONE > (93) 34184-77-5 > (93) Steroid > (93) -6.434369840000001e-001 > (93) 4.040000000000000e+000 > (93) 4.200000000000000e+000 > (93) CCC(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC12C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0332 1.5333 -0.0094 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4510 3.5058 1.4280 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0262 0.0361 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 2.0449 -0.0142 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5676 1.9804 1.1628 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1575 1.4196 1.1748 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6454 -0.6965 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8365 4.1269 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 3.5684 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 2.1891 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 -0.1012 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 1.5334 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -0.6705 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 3.9150 1.7493 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3519 -0.0191 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 2.6602 2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -0.5492 -2.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 1.3815 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 1.9567 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 3.7619 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 4.9994 2.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 18 1 0 0 0 0 16 12 1 0 0 0 0 17 15 2 0 0 0 0 18 10 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 14 1 0 0 0 0 13 11 1 0 0 0 0 7 15 1 0 0 0 0 2 5 1 0 0 0 0 16 14 1 0 0 0 0 M END > (94) 94 > (94) Testosterone > (94) 58-22-0 > (94) Steroid > (94) 1.284590142000000e+000 > (94) 3.320000000000000e+000 > (94) 3.270000000000000e+000 > (94) CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5500 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5603 -0.4244 -2.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9525 0.0571 -1.4766 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4987 -0.4214 -1.3649 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0461 -1.5028 -3.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 0.2454 -3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 2.0282 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 1.5681 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 -0.1625 -4.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -1.9186 -4.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 -1.2571 -5.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 -1.9403 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 -0.3740 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 1.8393 1.2907 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8260 -2.2578 -2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 0.7868 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 0.5010 -4.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3555 -1.6732 -6.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 2.0791 -1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 3.1648 1.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 1 1 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 18 10 1 0 0 0 0 19 12 1 0 0 0 0 20 1 1 0 0 0 0 21 15 1 0 0 0 0 14 17 1 0 0 0 0 5 4 1 0 0 0 0 6 16 1 0 0 0 0 11 12 2 0 0 0 0 M END > (95) 95 > (95) 2-OH-Estradiol > (95) 362-05-0 > (95) Steroid > (95) -1.442522141000000e+000 > (95) 3.460000000000000e+000 > (95) CC12CCC3C(CCc4cc(O)c(O)cc34)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0301 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 2.0906 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4129 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6773 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.0475 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7068 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 -0.9644 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5496 -3.9818 5.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 -3.7242 4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -2.9760 4.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -1.7126 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -1.9702 2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.7184 2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8840 -4.7300 5.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 10 1 0 0 0 0 6 2 2 0 0 0 0 M END > (96) 96 > (96) Nonylphenol > (96) 25154-52-3 > (96) Phenol > (96) -1.573801056000000e+000 > (96) 5.760000000000000e+000 > (96) 5.990000000000000e+000 > (96) CCCCCCCCCc1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5502 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5855 -0.3482 -2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -0.0036 -0.0089 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0839 -1.4231 -3.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 0.1041 -1.4842 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5293 -0.3960 -1.3805 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6959 -1.8087 -4.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 2.0515 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -2.2069 -3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 1.6147 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -1.9126 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.3456 -3.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -0.3511 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 1.8640 1.2453 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7974 -1.1151 -5.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -0.0317 -4.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 0.6635 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 -2.8731 -5.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 2.0626 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 -1.4974 -6.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 3.0723 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 10 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 1 1 0 0 0 0 15 16 1 0 0 0 0 16 12 2 0 0 0 0 17 14 1 0 0 0 0 18 7 1 0 0 0 0 19 1 1 0 0 0 0 20 15 1 0 0 0 0 21 14 1 0 0 0 0 13 17 1 0 0 0 0 6 5 1 0 0 0 0 4 9 1 0 0 0 0 7 15 2 0 0 0 0 M END > (97) 97 > (97) 4-OH-Estradiol > (97) 5976-61-4 > (97) Steroid > (97) -9.110432240000000e-001 > (97) 3.460000000000000e+000 > (97) CC12CCC3C(CCc4c(O)c(O)ccc34)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 24 27 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5501 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9993 -0.0750 -1.5217 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3296 0.0460 -0.1687 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3223 0.6975 -1.4375 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1023 0.5257 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 2.3091 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 2.1653 -1.1087 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9832 1.5482 1.1910 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8756 -0.5317 -3.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 1.6802 2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -1.5278 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 -0.6052 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3497 1.7855 3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 1.4658 -3.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -1.5748 -3.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 0.1765 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 -0.6512 -4.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 0.2846 -5.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 2.7806 -2.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 2.6109 1.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 1.3508 -4.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 2.0626 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 0.1592 -6.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 4.1518 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 1 1 0 0 0 0 9 5 2 0 0 0 0 10 8 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 10 3 0 0 0 0 14 5 1 0 0 0 0 15 11 1 0 0 0 0 16 8 1 0 0 0 0 17 9 1 0 0 0 0 18 21 1 0 0 0 0 19 7 1 0 0 0 0 20 8 1 0 0 0 0 21 14 2 0 0 0 0 22 1 1 0 0 0 0 23 18 1 0 0 0 0 24 19 1 0 0 0 0 12 16 1 0 0 0 0 2 4 1 0 0 0 0 9 15 1 0 0 0 0 17 18 2 0 0 0 0 M END > (98) 98 > (98) Moxestrol > (98) 34816-55-2 > (98) Steroid > (98) -5.000000000000000e+003 > (98) 3.010000000000000e+000 > (98) 3.280000000000000e+000 > (98) COC1CC2(C)C(CCC2(O)C#C)C3CCc4cc(O)ccc4C13 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 38 41 0 0 0 0 0 0 0 0999 V2000 -0.0099 1.5501 0.0027 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0268 1.5299 -1.3576 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4409 1.9854 -0.0149 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4315 2.0355 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 3.1085 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 3.5056 0.0662 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0606 3.8424 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -0.4652 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 0.0190 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 1.8499 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 14.9183 -7.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2661 1.3961 -2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 -0.3654 0.3730 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2063 3.5454 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 16.2577 -7.3335 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3649 14.2174 -8.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 0.8039 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 2.9104 -1.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5626 1.8269 -2.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -0.5127 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4594 -1.5903 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 4.1418 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3114 3.3468 -2.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 14.2917 -5.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 16.8668 -8.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 17.1043 -6.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 5.6628 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5339 12.7707 -6.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 17.1667 -8.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 17.8029 -9.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 9.9772 -3.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 10.6134 -4.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 12.1344 -4.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 6.2990 -2.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 7.8200 -2.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 8.4562 -3.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 18.1027 -9.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 8 1 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 1 1 0 0 0 0 12 25 1 0 0 0 0 13 5 2 0 0 0 0 14 3 1 0 0 0 0 15 6 2 0 0 0 0 16 12 1 0 0 0 0 17 12 2 0 0 0 0 18 11 1 0 0 0 0 19 15 1 0 0 0 0 20 13 1 0 0 0 0 21 3 1 0 0 0 0 22 14 1 0 0 0 0 23 7 1 0 0 0 0 24 19 1 0 0 0 0 25 29 1 0 0 0 0 26 16 1 0 0 0 0 27 16 1 0 0 0 0 28 23 1 0 0 0 0 29 34 1 0 0 0 0 30 26 1 0 0 0 0 31 30 1 0 0 0 0 32 37 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 28 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 31 1 0 0 0 0 18 14 1 0 0 0 0 10 9 1 0 0 0 0 5 6 1 0 0 0 0 19 20 2 0 0 0 0 M END > (99) 99 > (99) ICI 164384 > (99) Steroid > (99) -5.000000000000000e+003 > (99) 8.940000000000000e+000 > (99) CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C3CCC4(C)C(O)CCC4C13 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 23 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5502 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0011 -0.0041 0.0039 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4931 -0.4149 -1.3677 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9463 0.0635 -1.4834 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5427 -0.4088 -2.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -1.4822 -3.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 2.0310 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 1.5743 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -1.9331 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -0.3280 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 0.2642 -3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8437 1.8866 1.2473 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8088 -2.2442 -3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 -1.8862 -4.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 0.7014 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -1.2173 -5.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 -0.1332 -4.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7457 2.0624 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 1.9957 2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3052 -1.6202 -6.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 8 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 1 1 0 0 0 0 13 9 1 0 0 0 0 14 6 1 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 11 2 0 0 0 0 18 1 1 0 0 0 0 19 12 1 0 0 0 0 20 16 1 0 0 0 0 10 15 1 0 0 0 0 3 4 1 0 0 0 0 6 13 1 0 0 0 0 14 16 2 0 0 0 0 M END > (100) 100 > (100) 17a-Estradiol > (100) 57-91-0 > (100) Steroid > (100) -2.399593941000000e+000 > (100) 4.010000000000000e+000 > (100) 3.940000000000000e+000 > (100) CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0228 1.5250 0.0129 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7836 -2.4506 -1.3276 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0008 -0.0041 0.0037 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7020 -2.0081 -1.2349 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7109 -0.4916 -1.2680 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4129 2.0542 0.0031 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4452 -2.0811 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -0.5471 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 2.0168 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 0.0330 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -2.7040 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -3.9395 -1.6428 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1308 1.5629 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 3.5840 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -4.1055 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 3.5466 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 4.0749 1.2754 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7623 2.0323 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -1.7192 -2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -4.3487 -2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 3.5976 2.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 13 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 11 1 0 0 0 0 16 9 1 0 0 0 0 17 16 1 0 0 0 0 18 1 1 0 0 0 0 19 2 1 0 0 0 0 20 12 1 0 0 0 0 21 17 1 0 0 0 0 14 17 1 0 0 0 0 5 10 1 0 0 0 0 4 2 1 0 0 0 0 12 15 1 0 0 0 0 M END > (101) 101 > (101) 3a-Androstanediol > (101) 1852-53-5 > (101) Steroid > (101) -8.086703159999999e-001 > (101) 4.160000000000000e+000 > (101) 3.980000000000000e+000 > (101) CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0228 1.5250 0.0129 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7836 -2.4506 -1.3276 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0008 -0.0041 0.0037 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7020 -2.0081 -1.2349 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7109 -0.4916 -1.2680 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4129 2.0542 0.0031 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4452 -2.0811 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -0.5471 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 2.0168 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 0.0330 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -2.7040 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -3.9395 -1.6428 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1308 1.5629 -1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 3.5840 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -4.1055 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 3.5466 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 4.0749 1.2754 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7623 2.0323 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -1.7192 -2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -4.3487 -2.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 5.5037 1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 13 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 11 1 0 0 0 0 16 9 1 0 0 0 0 17 16 1 0 0 0 0 18 1 1 0 0 0 0 19 2 1 0 0 0 0 20 12 1 0 0 0 0 21 17 1 0 0 0 0 14 17 1 0 0 0 0 5 10 1 0 0 0 0 4 2 1 0 0 0 0 12 15 1 0 0 0 0 M END > (102) 102 > (102) 3-b-Androstanediol > (102) 571-20-0 > (102) Steroid > (102) 3.565630160000000e-001 > (102) 4.160000000000000e+000 > (102) 3.980000000000000e+000 > (102) CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0434 1.5622 -0.0202 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4431 3.5164 1.4397 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0448 0.0620 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 2.0738 -0.0217 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5709 1.9988 1.1389 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1653 1.4262 1.1433 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7265 -0.6500 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 4.1598 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 3.5960 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 2.1750 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 -0.0888 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 1.5324 2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8028 -0.6646 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 3.9301 1.7664 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5386 2.6660 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 -0.0467 -1.9619 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0504 1.3426 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7118 2.0212 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 3.7376 2.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 4.9924 2.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 -0.8789 -2.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 10 1 0 0 0 0 18 1 1 0 0 0 0 19 2 1 0 0 0 0 20 14 1 0 0 0 0 21 16 1 0 0 0 0 13 11 1 0 0 0 0 7 16 1 0 0 0 0 2 5 1 0 0 0 0 15 14 1 0 0 0 0 M END > (103) 103 > (103) 4-Androstenediol > (103) 1156-92-9 > (103) Steroid > (103) -3.054949050000000e-001 > (103) 3.900000000000000e+000 > (103) CC12CCC3C(CCC4=CC(O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0183 1.4955 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5146 3.3520 1.5037 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 2.1157 0.0004 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6887 1.9715 0.8156 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3370 1.2816 0.8506 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0874 -0.7149 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 4.2085 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -0.1084 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 3.5618 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 2.0007 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 1.3314 1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 3.8087 1.7394 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3255 -0.7322 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 2.5061 1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 1.3544 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0765 -0.1611 -1.3319 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7383 1.9563 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 3.1885 2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 4.6037 2.9243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -0.7510 -1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 10 1 0 0 0 0 9 6 1 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 5 1 0 0 0 0 13 2 1 0 0 0 0 14 3 1 0 0 0 0 15 12 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 18 1 1 0 0 0 0 19 2 1 0 0 0 0 20 13 1 0 0 0 0 21 17 1 0 0 0 0 14 17 1 0 0 0 0 7 9 1 0 0 0 0 2 5 1 0 0 0 0 15 13 1 0 0 0 0 M END > (104) 104 > (104) Androstenediol > (104) 521-17-5 > (104) Steroid > (104) -6.592312510000000e-001 > (104) 3.550000000000000e+000 > (104) 3.900000000000000e+000 > (104) CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0392 1.5404 0.0048 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5151 3.3515 1.5018 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0343 0.0408 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 2.1462 -0.0036 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6747 1.9730 0.8061 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3149 1.2977 0.8407 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0438 -0.6818 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9296 3.7850 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 4.2222 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -0.0902 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 3.5903 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 2.0609 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 1.3234 1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -0.6733 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 2.5023 1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 4.9177 1.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 1.4289 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -0.0869 -1.3437 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7527 2.0013 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 3.1745 2.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -0.6630 -1.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 11 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 1 1 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 13 1 0 0 0 0 16 8 2 0 0 0 0 17 12 1 0 0 0 0 18 17 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 18 1 0 0 0 0 14 18 1 0 0 0 0 7 10 1 0 0 0 0 2 5 1 0 0 0 0 15 8 1 0 0 0 0 M END > (105) 105 > (105) 5,6-Didehydroisoandrosterone > (105) 53-43-0 > (105) Steroid > (105) -1.982925232000000e+000 > (105) 3.230000000000000e+000 > (105) 2.980000000000000e+000 > (105) CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0763 1.4645 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 0.0604 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 2.2901 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -0.5978 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 3.2390 -0.4276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 2.1128 1.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.0711 0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 4.0498 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3995 -1.9393 0.5173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 5.0279 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 2.0713 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -0.7049 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6839 -2.5857 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 6.3871 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 4.5661 -2.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -4.1008 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -4.7820 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3421 -0.0850 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 1.2955 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 -6.2971 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 5.4634 -3.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 7.2842 -2.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 6.8223 -3.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 10 2 0 0 0 0 16 13 1 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 11 2 0 0 0 0 20 17 1 0 0 0 0 21 15 1 0 0 0 0 22 14 2 0 0 0 0 23 21 2 0 0 0 0 12 18 2 0 0 0 0 22 23 1 0 0 0 0 M END > (107) 107 > (107) Butylbenzylphthalate > (107) 85-68-7 > (107) Phthalate > (107) -2.069405716000000e+000 > (107) 4.730000000000000e+000 > (107) 4.840000000000000e+000 > (107) CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 25 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5481 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8451 -1.8633 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -0.4686 0.3623 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3421 -0.0027 -0.7550 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7810 -0.3981 -0.4004 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4605 1.9185 -0.0016 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7613 -2.6834 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 2.0412 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 1.9859 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 1.5073 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -1.9976 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -0.3045 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3301 2.1391 -2.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 0.0441 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -2.4505 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 -2.1599 -1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 0.7503 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3923 -2.8814 -2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0606 -0.6699 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 3.1423 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.0537 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 11 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 2 1 0 0 0 0 14 9 3 0 0 0 0 15 6 1 0 0 0 0 16 12 1 0 0 0 0 17 20 1 0 0 0 0 18 7 1 0 0 0 0 19 17 2 0 0 0 0 20 15 1 0 0 0 0 21 7 1 0 0 0 0 22 1 1 0 0 0 0 13 18 1 0 0 0 0 4 5 1 0 0 0 0 3 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > (108) 108 > (108) Norethindrone > (108) 68-22-4 > (108) Steroid > (108) 4.077155380000000e-001 > (108) 2.970000000000000e+000 > (108) 2.990000000000000e+000 > (108) CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 28 30 0 0 0 0 0 0 0 0999 V2000 -0.1670 1.3201 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 0.0038 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 1.9580 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 2.1173 -0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -0.8052 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 2.5446 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.9799 0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6104 3.9061 -0.8598 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6525 3.1532 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 3.1381 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 2.5752 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -0.6302 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 3.7387 0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 4.2343 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5822 4.9095 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 -1.4397 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 3.1281 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -0.9492 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 1.8650 -2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8360 3.1425 -2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 4.6432 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -0.5804 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 3.8678 -0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0155 -1.7096 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 2.6116 -2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -2.1964 1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 3.6089 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -2.3296 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 2 1 0 0 0 0 13 9 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 5 1 0 0 0 0 17 4 2 0 0 0 0 18 5 2 0 0 0 0 19 4 1 0 0 0 0 20 8 1 0 0 0 0 21 8 1 0 0 0 0 22 12 1 0 0 0 0 23 17 1 0 0 0 0 24 18 1 0 0 0 0 25 19 2 0 0 0 0 26 16 2 0 0 0 0 27 25 1 0 0 0 0 28 24 2 0 0 0 0 9 10 2 0 0 0 0 23 27 2 0 0 0 0 26 28 1 0 0 0 0 M END > (112) 112 > (112) Tamoxifen > (112) 10540-29-1 > (112) DES > (112) -1.592284462000000e+000 > (112) 6.300000000000000e+000 > (112) CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCCN(C)C)cc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 29 31 0 0 0 0 0 0 0 0999 V2000 0.0874 1.2810 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 0.0246 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4915 1.7412 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0115 2.1935 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -0.4781 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9448 2.7463 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 1.1756 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 2.7089 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 2.5458 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 5.3697 3.3134 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1209 2.6037 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0694 3.9028 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 1.6075 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2534 3.1727 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0968 3.5589 2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0104 3.3961 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 -0.8564 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 4.7407 1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 3.0269 0.4449 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 5.0857 2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 6.0330 3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2183 -0.8802 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -0.5621 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2906 4.2523 4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2931 6.3277 3.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -0.7153 -2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -1.0344 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -1.3504 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 -1.4250 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 7 1 0 0 0 0 14 6 2 0 0 0 0 15 8 1 0 0 0 0 16 9 2 0 0 0 0 17 2 1 0 0 0 0 18 12 1 0 0 0 0 19 11 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 5 2 0 0 0 0 23 5 1 0 0 0 0 24 10 1 0 0 0 0 25 10 1 0 0 0 0 26 17 1 0 0 0 0 27 23 2 0 0 0 0 28 22 1 0 0 0 0 29 27 1 0 0 0 0 12 15 2 0 0 0 0 14 11 1 0 0 0 0 28 29 2 0 0 0 0 M END > (113) 113 > (113) 4-OH-Tamoxifen > (113) 68047-06-3 > (113) DES > (113) -1.488535024000000e+000 > (113) 5.820000000000000e+000 > (113) CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 29 31 0 0 0 0 0 0 0 0999 V2000 1.4253 -0.6175 3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -1.9376 2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 0.3735 2.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 -0.1686 3.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -2.3980 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3628 -3.0833 3.0710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 0.5418 1.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 1.1469 3.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0221 3.7582 0.9788 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4697 2.2300 2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 1.4665 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 2.0691 3.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 3.1401 2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 3.0724 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 4.0782 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1247 -1.9298 3.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -0.6261 4.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 -3.3104 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 0.7187 2.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4935 2.4619 0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0252 4.7557 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 1.9114 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7280 6.0834 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -3.7371 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8883 1.1333 3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 -2.3659 2.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 -0.2037 5.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 -3.2648 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 0.6714 4.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 8 2 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 5 1 0 0 0 0 17 4 2 0 0 0 0 18 5 2 0 0 0 0 19 4 1 0 0 0 0 20 9 1 0 0 0 0 21 9 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 18 1 0 0 0 0 25 19 2 0 0 0 0 26 16 2 0 0 0 0 27 17 1 0 0 0 0 28 24 2 0 0 0 0 29 25 1 0 0 0 0 10 11 2 0 0 0 0 27 29 2 0 0 0 0 26 28 1 0 0 0 0 M END > (114) 114 > (114) Clomiphene > (114) 911-45-5 > (114) DES > (114) -1.643436984000000e+000 > (114) 6.740000000000000e+000 > (114) CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 32 36 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3529 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 2.0900 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 1.4290 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.7516 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 2.0854 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 3.4255 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3496 4.7689 1.3269 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3504 -0.0128 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.7501 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 2.0999 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 2.9510 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 1.9172 -1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 3.4309 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 4.0907 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 3.4571 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 2.6014 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 3.6315 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8893 4.1297 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2167 5.7040 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9067 4.9170 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 4.0905 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5739 5.5875 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3313 4.0597 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5623 -1.6220 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -0.5959 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 5.4217 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8177 3.9809 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3577 5.3509 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 -1.2992 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -2.3183 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6519 -2.1562 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 20 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 6 2 0 0 0 0 14 15 1 0 0 0 0 15 7 2 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 18 12 2 0 0 0 0 19 16 1 0 0 0 0 20 21 1 0 0 0 0 21 19 1 0 0 0 0 22 14 1 0 0 0 0 23 8 1 0 0 0 0 24 8 1 0 0 0 0 25 10 2 0 0 0 0 26 10 1 0 0 0 0 27 22 1 0 0 0 0 28 24 1 0 0 0 0 29 23 1 0 0 0 0 30 26 2 0 0 0 0 31 25 1 0 0 0 0 32 30 1 0 0 0 0 18 16 1 0 0 0 0 5 9 1 0 0 0 0 14 11 2 0 0 0 0 31 32 2 0 0 0 0 29 28 1 0 0 0 0 M END > (116) 116 > (116) Nafoxidine > (116) 1845-11-0 > (116) DES > (116) -1.627046568000000e+000 > (116) 7.200000000000000e+000 > (116) COc1ccc2c(CCC(c3ccccc3)=C2c4ccc(OCCN5CCCC5)cc4)c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4100 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 2.1315 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 2.0983 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2642 3.4563 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 3.4895 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -0.7553 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -0.7207 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 4.1763 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 5.4006 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -0.5407 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -1.5925 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -0.5888 -1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 -1.6464 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -2.0693 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6323 -2.1698 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 -2.2563 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -2.3430 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -1.2100 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 -1.2906 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -2.8646 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 -2.7316 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 2 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 9 2 0 0 0 0 11 8 2 0 0 0 0 12 8 1 0 0 0 0 13 7 1 0 0 0 0 14 7 2 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 12 2 0 0 0 0 18 14 1 0 0 0 0 19 11 1 0 0 0 0 20 13 2 0 0 0 0 21 16 1 0 0 0 0 22 15 1 0 0 0 0 6 9 1 0 0 0 0 19 15 2 0 0 0 0 20 16 1 0 0 0 0 M END > (117) 117 > (117) Aurin > (117) 603-45-2 > (117) DDT > (117) -1.703434914000000e+000 > (117) 3.030000000000000e+000 > (117) Oc1ccc(cc1)C(c2ccc(O)cc2)=C3C=CC(=O)C=C3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0610 1.4498 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0442 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -0.6309 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 2.2599 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -0.3658 1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 1.7158 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -1.5399 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 3.6016 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 2.0724 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -0.7064 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -2.2029 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 4.3972 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -3.1795 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 5.8792 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -3.8781 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 6.7176 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 1.3106 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -0.0707 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -4.8547 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 8.1997 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 9 2 0 0 0 0 18 17 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 10 18 2 0 0 0 0 M END > (118) 118 > (118) di-n-Butyl phthalate (DBuP) > (118) 84-74-2 > (118) Phthalate > (118) -1.952435909000000e+000 > (118) 4.500000000000000e+000 > (118) 4.610000000000000e+000 > (118) CCCCOC(=O)c1ccccc1C(=O)OCCCC $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4703 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -0.6815 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -0.7412 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 2.1545 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -2.0664 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 2.0553 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 -2.1082 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -2.7804 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 5.2039 -0.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 4.6528 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 0.0082 -0.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 3.5917 -0.0813 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0724 -4.1366 -0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -0.0610 0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 4.8322 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 5.3014 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 3.3155 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 4.2862 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 4.0284 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 0.2391 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 2.4648 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5303 1.0088 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 11 2 0 0 0 0 11 17 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 4 1 0 0 0 0 16 19 1 0 0 0 0 17 16 1 0 0 0 0 18 11 1 0 0 0 0 19 13 1 0 0 0 0 20 13 1 0 0 0 0 21 15 1 0 0 0 0 22 23 1 0 0 0 0 23 21 1 0 0 0 0 9 6 2 0 0 0 0 18 22 1 0 0 0 0 M END > (125) 125 > (125) Zearalanone > (125) 5975-78-0 > (125) Phyto > (125) -2.138758576000000e+000 > (125) 4.860000000000000e+000 > (125) CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 23 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3881 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 2.1064 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 -0.4576 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 -0.6665 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 0.5581 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 1.4733 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.7675 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 0.1255 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5401 0.5886 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -0.4922 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -2.0603 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 2.9830 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 3.3238 0.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -1.8747 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 1.8012 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -2.6525 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 2.9973 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5651 1.8240 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0168 -2.4763 -0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 8 2 0 0 0 0 7 3 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 14 3 2 0 0 0 0 15 11 2 0 0 0 0 16 18 1 0 0 0 0 17 12 2 0 0 0 0 18 13 2 0 0 0 0 19 16 1 0 0 0 0 20 15 1 0 0 0 0 6 4 1 0 0 0 0 9 5 2 0 0 0 0 10 16 2 0 0 0 0 17 15 1 0 0 0 0 M END > (129) 129 > (129) Coumestrol > (129) 479-13-0 > (129) Phyto > (129) -1.000000000000000e+004 > (129) 1.570000000000000e+000 > (129) Oc1ccc-2c(OC(=O)c3c-2oc4cc(O)ccc34)c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 28 31 0 0 0 0 0 0 0 0999 V2000 -0.1328 1.5057 0.6177 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0269 -0.1357 1.1641 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0695 -1.4637 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -0.0425 0.6440 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6917 0.1525 0.4982 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5374 -0.3876 1.3539 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3207 1.7479 0.2231 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0393 -2.2474 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 2.0044 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -1.9109 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 1.6505 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 -0.4304 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 -0.0650 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 0.5255 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -1.9173 2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 3.0361 0.8670 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3954 2.0713 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4889 -0.3716 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4703 -1.8000 1.3608 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2865 0.9558 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7477 -2.1128 1.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 5.5078 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 4.2338 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 3.1888 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 6.7056 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 7.9796 1.1765 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6814 8.1918 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 9.1773 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 4 1 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 16 7 1 0 0 0 0 17 1 1 0 0 0 0 18 13 1 0 0 0 0 19 18 1 0 0 0 0 20 2 1 0 0 0 0 21 19 1 0 0 0 0 22 23 1 0 0 0 0 23 16 1 0 0 0 0 24 16 1 0 0 0 0 25 22 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 26 1 0 0 0 0 12 14 1 0 0 0 0 6 5 1 0 0 0 0 3 8 2 0 0 0 0 15 19 1 0 0 0 0 M END > (134) 134 > (134) Cholesterol > (134) 57-88-5 > (134) Steroid > (134) -1.000000000000000e+004 > (134) 8.740000000000000e+000 > (134) CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 26 29 0 0 0 0 0 0 0 0999 V2000 0.0026 1.5348 -0.0163 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4290 5.7013 0.7089 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2015 0.0251 -0.1013 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3845 3.5733 -0.1642 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4520 2.0797 0.0950 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5587 4.2001 0.9720 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7941 6.2982 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 2.0465 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 3.5770 1.0677 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2419 7.3121 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -0.5977 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 -0.1684 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 1.2533 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 4.1679 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 6.3734 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7244 5.6713 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 7.8694 2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 -0.7797 -2.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 9.0079 2.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -0.5489 1.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 2.0474 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 6.9385 2.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 4.1063 2.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 5.8499 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 -0.9934 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -1.5571 -1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 3 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 4 1 0 0 0 0 15 2 1 0 0 0 0 16 14 1 0 0 0 0 17 22 1 0 0 0 0 18 11 2 0 0 0 0 19 17 2 0 0 0 0 20 3 1 0 0 0 0 21 1 1 0 0 0 0 22 15 1 0 0 0 0 23 9 1 0 0 0 0 24 2 1 0 0 0 0 25 11 1 0 0 0 0 26 25 1 0 0 0 0 12 13 1 0 0 0 0 4 6 1 0 0 0 0 7 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > (136) 136 > (136) cortisol > (136) 50-23-7 > (136) Steroid > (136) -2.768375721000000e+000 > (136) 1.610000000000000e+000 > (136) 1.620000000000000e+000 > (136) CC12CCC(=O)C=C1CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C23 $$$$ D-(-)-NORGESTREL -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 26 0 0 0 0 0 0 0 0999 V2000 -0.3079 1.5707 -0.1069 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5364 0.0390 -0.2157 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.6019 -1.2153 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -0.2429 0.3355 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.9368 0.4526 -0.5837 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3510 0.2452 -0.0274 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1930 1.7178 -0.3340 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7035 -1.8433 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4778 1.8872 -1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 2.2264 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 1.9483 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -1.7512 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -0.5076 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 2.0223 -2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3549 0.9151 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -2.0275 0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7589 -1.0969 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 0.3982 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5766 -1.6522 -1.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7744 0.4047 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 2.8311 0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.0537 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 3.5796 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 11 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 4 1 0 0 0 0 13 2 1 0 0 0 0 14 9 3 0 0 0 0 15 6 1 0 0 0 0 16 12 1 0 0 0 0 17 20 1 0 0 0 0 18 7 1 0 0 0 0 19 17 2 0 0 0 0 20 15 1 0 0 0 0 21 7 1 0 0 0 0 22 1 1 0 0 0 0 23 22 1 0 0 0 0 13 18 1 0 0 0 0 4 5 1 0 0 0 0 3 16 1 0 0 0 0 8 17 1 0 0 0 0 M END > (137) 137 > (137) norgestrel > (137) 797-63-7 > (137) Steroid > (137) 1.219725056000000e+000 > (137) 3.480000000000000e+000 > (137) CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4640 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -0.7146 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 -0.7031 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 2.1968 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -2.0824 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 2.0365 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -2.1023 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 0.0369 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -2.7813 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -0.4838 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -0.0270 0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 3.6481 -0.0578 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0283 -4.1376 -0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 4.6920 -1.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 3.9777 -1.1925 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2607 4.3158 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 0.3231 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 4.0844 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6509 4.7926 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 4.1176 -1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 2.6294 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 1.6466 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 9 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 11 1 0 0 0 0 19 13 1 0 0 0 0 20 17 1 0 0 0 0 21 13 1 0 0 0 0 22 16 1 0 0 0 0 23 18 1 0 0 0 0 10 8 2 0 0 0 0 22 23 1 0 0 0 0 M END > (139) 139 > (139) Zearalenol > (139) 36455-72-8 > (139) Phyto > (139) -1.643436984000000e+000 > (139) 4.090000000000000e+000 > (139) CC1CCCC(O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.4673 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 2.1470 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 2.1955 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 3.5310 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -0.5972 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.7611 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 4.2375 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 1.4509 2.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 3.5605 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 5.5943 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 -0.0865 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 -2.1540 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -2.8543 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 -0.7990 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6301 -2.1793 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 10 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 7 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 14 2 0 0 0 0 8 5 1 0 0 0 0 15 16 1 0 0 0 0 M END > (143) 143 > (143) 2,4-Hydroxybenzophenone > (143) 131-56-6 > (143) DDT > (143) -2.534292515000000e+000 > (143) 2.960000000000000e+000 > (143) Oc1ccc(c(O)c1)C(=O)c2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 25 28 0 0 0 0 0 0 0 0999 V2000 0.5503 1.7835 0.1110 S 0 0 3 0 0 0 0 0 0 0 0 0 0.3777 0.2680 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.3392 -0.6241 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4458 0.5207 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 1.8376 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 2.1402 -0.9363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 2.3834 1.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 -0.5757 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 -1.6645 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 -0.8480 -1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 -0.5145 -3.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -2.0005 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -2.5450 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 0.2191 -1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -4.0976 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 -1.0095 -4.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -3.2149 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -1.0652 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 -3.7603 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -0.7301 -4.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 2.8324 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 -1.2219 -5.3847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -5.2928 1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 1.2163 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 2.5239 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 4 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 12 1 0 0 0 0 18 10 2 0 0 0 0 19 13 2 0 0 0 0 20 11 1 0 0 0 0 21 5 1 0 0 0 0 22 16 1 0 0 0 0 23 15 1 0 0 0 0 24 25 1 0 0 0 0 25 21 2 0 0 0 0 3 4 1 0 0 0 0 24 14 2 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 M END > (145) 145 > (145) Phenol red > (145) 143-74-8 > (145) DDT > (145) -1.000000000000000e+004 > (145) 3.020000000000000e+000 > (145) 3.210000000000000e+000 > (145) Oc1ccc(cc1)C2(OS(=O)(=O)c3ccccc23)c4ccc(O)cc4 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0218 1.7577 0.0117 S 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 2.3074 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 2.1434 -1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 2.1298 1.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 2.5290 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 2.5216 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 -0.7007 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.6877 -1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 3.1707 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -2.7702 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 2.9529 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -2.0818 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 2.9600 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -2.0692 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 3.5955 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -4.1291 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 2 2 0 0 0 0 10 12 1 0 0 0 0 11 15 2 0 0 0 0 12 7 2 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 14 10 2 0 0 0 0 11 13 1 0 0 0 0 M END > (146) 146 > (146) 4,4'-Sulfonyldiphenol > (146) 80-09-1 > (146) DDT > (146) -3.087134483000000e+000 > (146) 1.650000000000000e+000 > (146) Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3890 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0963 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 2.1631 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -0.6838 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 1.5114 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 1.4117 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0165 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 2.0529 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -0.6984 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1122 2.2777 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 3.4484 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 7 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 7 2 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 9 1 0 0 0 0 8 5 1 0 0 0 0 M END > (150) 150 > (150) Isoeugenol > (150) 97-54-1 > (150) Phenol > (150) -2.814133211000000e+000 > (150) 2.650000000000000e+000 > (150) COc1cc(C=CC)ccc1O $$$$ SUBERIC ACID -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 12 11 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 2.1897 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 2.0926 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -4.1229 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -4.6525 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -6.1593 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 -6.8462 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 -6.7491 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (151) 151 > (151) Suberic acid > (151) 505-48-6 > (151) NoRing > (151) -1.000000000000000e+004 > (151) 1.210000000000000e+000 > (151) OC(=O)CCCCCCC(O)=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 12 13 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4130 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 2.1187 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 -0.6762 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 2.0853 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 1.4340 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 0.0404 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 -0.7096 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -0.0247 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4081 1.3688 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 3.5917 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -0.6838 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 7 1 0 0 0 0 9 8 2 0 0 0 0 7 4 2 0 0 0 0 M END > (152) 152 > (152) 1,6-Dimethylnaphthalene > (152) 575-43-9 > (152) PAH > (152) -1.000000000000000e+004 > (152) 4.440000000000000e+000 > (152) 4.260000000000000e+000 > (152) Cc1ccc2c(C)cccc2c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6578 -8.1407 0.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -6.7119 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -6.1823 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 -4.6525 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -4.1229 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 M END > (153) 153 > (153) 1,8-Octanediol > (153) 629-41-4 > (153) NoRing > (153) -1.000000000000000e+004 > (153) 1.750000000000000e+000 > (153) OCCCCCCCCO $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4696 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 2.0914 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -0.6884 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7213 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -2.7702 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 2.1275 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0707 -4.1601 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -2.0540 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -2.0975 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 3.5793 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 4.0697 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 5.5995 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 6.0898 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 10 2 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 6 9 1 0 0 0 0 M END > (154) 154 > (154) 4-Amino butylbenzoate > (154) 94-25-7 > (154) Other > (154) -2.845541676000000e+000 > (154) 2.870000000000000e+000 > (154) 2.780000000000000e+000 > (154) CCCCOC(=O)c1ccc(N)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3906 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 2.0974 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -0.6863 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 1.5597 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 1.4105 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 2.1565 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0105 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 2.0543 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.6967 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 3.4499 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 7 2 0 0 0 0 6 3 2 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 8 4 2 0 0 0 0 M END > (155) 155 > (155) Vanillin > (155) 121-33-5 > (155) Phenol > (155) -1.000000000000000e+004 > (155) 1.210000000000000e+000 > (155) 1.050000000000000e+000 > (155) COc1cc(C=O)ccc1O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 26 29 0 0 0 0 0 0 0 0999 V2000 0.7344 2.4348 0.0362 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2516 -0.3565 -2.7936 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6119 0.1908 -0.9829 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4641 0.9349 0.3316 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0737 0.3285 -1.4329 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7462 -1.7649 -2.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 2.5681 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 3.1366 1.2902 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4962 1.7899 -1.5494 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4258 -2.8148 -3.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 0.9843 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -1.2922 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7016 -0.2396 -3.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 2.2330 1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 4.5008 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 -2.0176 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 2.8739 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -2.6225 -3.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 4.6481 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 -3.5281 -3.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 2.2628 -1.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0389 -1.2332 -4.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 2.3989 -2.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 0.4015 -3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 6.8534 0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 5.6812 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 2 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 16 12 1 0 0 0 0 17 1 1 0 0 0 0 18 22 1 0 0 0 0 19 15 2 0 0 0 0 20 18 2 0 0 0 0 21 17 2 0 0 0 0 22 13 1 0 0 0 0 23 9 1 0 0 0 0 24 2 1 0 0 0 0 25 26 1 0 0 0 0 26 15 1 0 0 0 0 11 14 1 0 0 0 0 3 5 1 0 0 0 0 6 16 1 0 0 0 0 10 18 1 0 0 0 0 M END > (156) 156 > (156) Aldosterone > (156) 52-39-1 > (156) Steroid > (156) -1.000000000000000e+004 > (156) 5.000000000000000e-001 > (156) CC12CCC(=O)C=C1CCC3C4CCC(C(=O)CO)C4(CC(O)C23)C=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0165 1.3638 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 0.7379 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -0.4446 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 1.8497 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -4.3980 -2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 0.9266 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -3.8136 -3.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 3.1327 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -3.7608 -1.4826 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 2.2079 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 3.3069 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -2.3624 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -1.8831 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 2.3977 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -5.8365 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 3.8100 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 2 1 0 0 0 0 8 6 2 0 0 0 0 9 5 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 9 2 0 0 0 0 13 14 1 0 0 0 0 14 4 1 0 0 0 0 15 11 1 0 0 0 0 16 6 1 0 0 0 0 17 15 1 0 0 0 0 4 2 1 0 0 0 0 11 7 2 0 0 0 0 M END > (158) 158 > (158) Melatonin > (158) 73-31-4 > (158) Other > (158) -1.000000000000000e+004 > (158) 1.650000000000000e+000 > (158) COc1ccc2[nH]cc(CCNC(C)=O)c2c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3839 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 2.2733 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 -0.6688 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 2.0572 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -0.7114 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0336 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 1.3491 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 5 2 0 0 0 0 6 7 2 0 0 0 0 M END > (160) 160 > (160) 2-Chlorophenol > (160) 95-57-8 > (160) Phenol > (160) -1.000000000000000e+004 > (160) 2.150000000000000e+000 > (160) 2.160000000000000e+000 > (160) Oc1ccccc1Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4711 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2377 0.0317 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 2.0428 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 2.1853 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -0.4095 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 3.3654 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 1.2652 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -0.8957 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6505 -2.6716 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 3.1167 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 -1.7536 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6379 1.8025 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 -2.2376 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 3.8950 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 3.6427 0.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -3.9955 0.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 2 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 14 10 2 0 0 0 0 11 9 2 0 0 0 0 M END > (162) 162 > (162) 4,4'-Dihydoxy-benzophenone > (162) 611-99-4 > (162) DDT > (162) -2.674471218000000e+000 > (162) 2.190000000000000e+000 > (162) Oc1ccc(cc1)C(=O)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 2.0871 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 5.3815 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 3.4465 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 6.0218 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 1.4070 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2094 -0.6802 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 3.8754 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 2.2262 0.0214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 6.0116 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0251 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -2.4161 -0.0237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 12 7 1 0 0 0 0 13 8 1 0 0 0 0 12 8 2 0 0 0 0 M END > (163) 163 > (163) 2,4-D (2,4-dichlorophenoxyacetic acid) > (163) 94-75-7 > (163) Pesticide > (163) -1.000000000000000e+004 > (163) 2.810000000000000e+000 > (163) 2.620000000000000e+000 > (163) OC(=O)COc1ccc(Cl)cc1Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4723 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 1.5615 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 2.1754 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 0.2955 -0.6180 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3810 -0.6327 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 2.1547 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -0.6677 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 3.5681 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7201 -0.3158 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 3.5370 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 4.2370 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 4.2104 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 -0.0249 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -1.1720 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 -1.7326 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 -0.5857 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 -1.4376 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 2 2 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 11 7 2 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 6 5 1 0 0 0 0 12 9 2 0 0 0 0 18 17 2 0 0 0 0 M END > (166) 166 > (166) 6-Hydroxyflavanone > (166) 4250-77-5 > (166) Phyto > (166) -1.780274944000000e+000 > (166) 2.800000000000000e+000 > (166) Oc1ccc2OC(CC(=O)c2c1)c3ccccc3 $$$$ AMARANTH -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 35 38 0 0 0 0 0 0 0 0999 V2000 5.4460 -8.4515 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4653 -9.6798 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 -7.8287 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -7.8660 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 -10.2669 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 -10.2844 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 -8.4669 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5409 -6.6500 -0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -8.4814 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4974 -9.6727 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -9.6860 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5340 -7.9109 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4968 -6.1185 -0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7777 -10.4485 0.1208 S 0 0 3 0 0 0 0 0 0 0 0 0 2.1557 -10.4516 -1.1042 S 0 0 3 0 0 0 0 0 0 0 0 0 7.5170 -4.9381 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2744 -10.6087 -0.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3263 -9.9010 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4466 -11.6513 0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 -10.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -9.8839 -2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -11.6475 -1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -4.3141 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -4.3013 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5719 -3.0886 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6265 -4.8959 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5418 -3.1008 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5302 -2.5016 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6022 -2.4818 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6065 -4.2869 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 -0.9758 -0.0375 S 0 0 3 0 0 0 0 0 0 0 0 0 10.5953 -3.0753 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4077 -0.6566 1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 -0.6264 -0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 -0.6037 -0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 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 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 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 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 27 28 1 0 0 0 0 30 32 1 0 0 0 0 M END > (168) 168 > (168) Amaranth > (168) 915-67-3 > (168) Other > (168) -1.000000000000000e+004 > (168) 1.630000000000000e+000 > (168) Oc1c(cc2cc(ccc2c1N=Nc3ccc(c4ccccc34)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 21 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4034 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.7207 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 2.1192 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -0.6961 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 2.0943 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4603 1.3710 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 0.0265 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 1.4369 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -0.0393 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -2.1174 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 3.5158 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -0.6531 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 2.0490 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 4.1443 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 -2.7474 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7092 3.4118 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -2.0160 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 15 12 2 0 0 0 0 16 11 2 0 0 0 0 17 15 1 0 0 0 0 18 13 2 0 0 0 0 3 8 2 0 0 0 0 5 10 2 0 0 0 0 17 14 2 0 0 0 0 18 16 1 0 0 0 0 M END > (169) 169 > (169) Chrysene > (169) 218-01-9 > (169) PAH > (169) -1.000000000000000e+004 > (169) 5.810000000000000e+000 > (169) 5.520000000000000e+000 > (169) c1ccc2c(c1)ccc3c4ccccc4ccc23 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 16 0 0 0 0 0 0 0 0999 V2000 -0.1356 1.1600 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 -0.7117 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 -2.0112 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 1.5147 -1.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 1.9288 -0.4548 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -2.7319 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 -0.1710 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 -0.8831 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -2.6047 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -2.1377 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 3.1949 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -4.0274 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -3.8617 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 -4.5708 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 2 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 11 9 2 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 14 10 2 0 0 0 0 15 14 1 0 0 0 0 7 11 1 0 0 0 0 15 13 2 0 0 0 0 M END > (170) 170 > (170) Carbaryl > (170) 63-25-2 > (170) Pesticide > (170) -3.115163207000000e+000 > (170) 2.360000000000000e+000 > (170) 2.350000000000000e+000 > (170) CNC(=O)Oc1cccc2ccccc12 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 23 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3877 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3623 6.3317 2.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5754 5.6491 2.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.0936 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 5.6228 2.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 4.2401 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.4154 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 2.1850 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 3.4706 2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 3.2184 1.4111 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1278 2.4372 1.4190 C 0 0 3 0 0 0 0 0 0 0 0 0 9.5871 4.2639 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -0.6772 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0335 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3954 3.5624 2.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3457 7.6915 2.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 2.0531 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7464 6.3405 2.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7015 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 2.4089 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 3.2467 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 13 2 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 9 1 0 0 0 0 13 16 1 0 0 0 0 14 4 2 0 0 0 0 15 8 2 0 0 0 0 16 7 2 0 0 0 0 17 2 1 0 0 0 0 18 1 1 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 11 1 0 0 0 0 22 12 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 M END > (175) 175 > (175) Nordihydroguaiaretic acid > (175) 500-38-9 > (175) Other > (175) -2.283955227000000e+000 > (175) 4.640000000000000e+000 > (175) CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 24 26 0 0 0 0 0 0 0 0999 V2000 -0.1599 1.1482 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 0.0205 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 1.9298 0.5864 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9096 -0.4110 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 3.0305 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 2.5300 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 0.2753 -1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 1.7918 3.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 3.8164 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 3.1600 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 3.9059 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8587 -1.5655 -1.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 3.6318 4.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 5.0509 -2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 1.5487 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 4.9153 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9104 4.3686 3.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 4.1683 -2.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0786 2.3399 4.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 4.1728 5.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 6.0429 -3.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -0.6980 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 0.8354 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 -0.2898 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 4 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 1 1 0 0 0 0 16 11 2 0 0 0 0 17 9 2 0 0 0 0 18 10 1 0 0 0 0 19 8 1 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 2 1 0 0 0 0 23 15 2 0 0 0 0 24 23 1 0 0 0 0 22 24 2 0 0 0 0 19 13 2 0 0 0 0 18 14 2 0 0 0 0 M END > (178) 178 > (178) Phenolphthalin > (178) 81-90-3 > (178) DDT > (178) -1.000000000000000e+004 > (178) 3.950000000000000e+000 > (178) Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccc3C(O)=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4794 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 2.1939 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 2.1613 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2492 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 3.5730 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 3.5400 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 5.6078 0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 -0.7198 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 -0.6868 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.0671 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -2.0995 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7723 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 2 2 0 0 0 0 11 10 1 0 0 0 0 12 9 2 0 0 0 0 13 11 2 0 0 0 0 6 5 2 0 0 0 0 12 13 1 0 0 0 0 M END > (179) 179 > (179) 4-Hydroxybiphenyl > (179) 92-69-3 > (179) PCB > (179) -1.432181308000000e+000 > (179) 3.200000000000000e+000 > (179) 3.280000000000000e+000 > (179) Oc1ccc(cc1)-c2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.3649 -0.0731 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1617 -0.1351 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 1.7359 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -0.8017 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -0.8420 -1.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 1.1986 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 2.6087 -1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0632 2.4164 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -2.8887 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 1.5371 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -2.1765 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 2.9502 -1.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -2.2172 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -4.2414 -0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 2.7509 -1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8983 1.9766 -1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 1.8996 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 1.5383 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 6 1 0 0 0 0 11 4 2 0 0 0 0 12 7 2 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 16 1 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 M END > (181) 181 > (181) Bisphenol B > (181) 77-40-7 > (181) DDT > (181) -2.087134483000000e+000 > (181) 4.130000000000000e+000 > (181) CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -0.7106 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -0.6777 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7702 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 -2.0917 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.0592 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1290 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 2.0324 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 2.0096 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 1.9962 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 3.5622 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 7 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 9 1 0 0 0 0 6 5 1 0 0 0 0 M END > (183) 183 > (183) 4-tert-Amylphenol > (183) 80-46-6 > (183) Phenol > (183) -2.393916808000000e+000 > (183) 3.910000000000000e+000 > (183) CCC(C)(C)c1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0301 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 2.0906 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6774 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4129 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.0475 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7068 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -0.9645 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 2 5 2 0 0 0 0 M END > (213) 213 > (213) 4-Ethylphenol > (213) 123-07-9 > (213) Phenol > (213) -5.000000000000000e+003 > (213) 2.580000000000000e+000 > (213) 2.550000000000000e+000 > (213) CCc1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 19 0 0 0 0 0 0 0 0999 V2000 0.5011 2.3412 0.1311 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0908 1.0121 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7674 2.6174 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 0.4579 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 3.7647 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2153 0.2463 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 3.4326 0.3793 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6944 1.5009 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 2.1886 -1.1178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -1.6159 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 3.6390 -1.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -0.8541 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -1.0655 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 0.8457 -2.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4972 4.3495 -0.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 1.2872 2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 4.2356 1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 4.5437 -3.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4916 0.8859 -2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 8 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 12 4 2 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 7 1 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 18 11 1 0 0 0 0 19 14 1 0 0 0 0 12 10 1 0 0 0 0 M END > (259) 259 > (259) Metolachlor > (259) 51218-45-2 > (259) Pesticide > (259) -2.610013229000000e+000 > (259) 2.900000000000000e+000 > (259) 3.240000000000000e+000 > (259) CCc1cccc(C)c1N(C(C)COC)C(=O)CCl $$$$ 2-NAPHTHOL -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 12 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4135 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 2.1197 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.0859 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -0.6781 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -0.7091 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 1.4328 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 1.3693 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 0.0348 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -0.0242 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 2.1173 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 M END > (263) 263 > (263) 2-Naphthol > (263) 135-19-3 > (263) PAH > (263) -1.000000000000000e+004 > (263) 2.700000000000000e+000 > (263) 2.690000000000000e+000 > (263) Oc1ccc2ccccc2c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 7 7 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3548 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 2.0658 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 2.0333 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.4473 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 3.4144 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 4.1209 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 7 5 2 0 0 0 0 M END > (270) 270 > (270) Phenol > (270) 108-95-2 > (270) Phenol > (270) -1.000000000000000e+004 > (270) 1.460000000000000e+000 > (270) 1.510000000000000e+000 > (270) Oc1ccccc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4133 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 2.1055 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.5984 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 -0.7611 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 3.5741 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 6.3455 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 4.2931 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 4.2604 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 5.6364 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 5.6694 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 7.7026 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 -2.1572 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -0.0828 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 -0.7949 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -2.8569 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -2.1782 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 10 1 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 8 1 0 0 0 0 12 7 1 0 0 0 0 13 5 1 0 0 0 0 14 5 2 0 0 0 0 15 14 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 11 7 2 0 0 0 0 16 17 1 0 0 0 0 M END > (300) 300 > (300) 4-Hydroxychalcone > (300) 20426-12-4 > (300) Phyto > (300) -2.194344453000000e+000 > (300) 3.180000000000000e+000 > (300) Oc1ccc(cc1)C=CC(=O)c2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 28 28 0 0 0 0 0 0 0 0999 V2000 -0.0610 1.4498 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0442 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -0.6309 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 2.2599 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -0.3658 1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 1.7158 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -1.5399 -0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 3.6016 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 2.0724 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -0.7064 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 -2.2029 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 4.3972 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -3.1795 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 5.8792 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8859 -7.2286 -2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 11.3585 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 10.5201 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 -6.5299 -3.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -4.8547 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 6.7176 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 8.1997 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 9.0380 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 -5.5533 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -3.8781 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 1.3106 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -0.0707 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 -8.2052 -4.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 12.8405 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 14 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 19 1 0 0 0 0 24 13 1 0 0 0 0 25 9 2 0 0 0 0 26 25 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 26 10 2 0 0 0 0 M END > (335) 335 > (335) Bis(n-octyl) phthalate > (335) 117-84-0 > (335) Phthalate > (335) -3.276531209000000e+000 > (335) 8.100000000000000e+000 > (335) 8.539999999999999e+000 > (335) CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4758 0.0102 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0865 -4.6026 1.5173 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -3.9665 2.3913 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 2.0991 0.0035 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1290 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 2.0704 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.7103 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6779 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -4.0172 2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -6.2110 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7702 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.0919 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0589 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -4.5381 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -6.5672 2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 12 1 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 14 1 0 0 0 0 13 8 1 0 0 0 0 14 9 2 0 0 0 0 15 10 1 0 0 0 0 16 11 1 0 0 0 0 13 12 2 0 0 0 0 M CHG 2 1 1 5 -1 M END > (379) 379 > (379) Methyl Parathion > (379) 298-00-0 > (379) Pesticide > (379) -2.257396199000000e+000 > (379) 2.860000000000000e+000 > (379) 2.750000000000000e+000 > (379) COP(=S)(OC)Oc1ccc(cc1)[N+]([O-])=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 18 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4758 0.0102 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0865 -4.6026 1.5173 P 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 -3.9665 2.3913 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 2.0991 0.0035 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1290 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 2.0704 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.7103 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6779 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -4.0172 2.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -6.2110 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7702 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.0919 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0589 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -4.5381 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -6.5672 2.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -4.0174 2.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -8.0912 3.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 12 1 0 0 0 0 7 1 2 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 14 1 0 0 0 0 13 8 1 0 0 0 0 14 9 2 0 0 0 0 15 10 1 0 0 0 0 16 11 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 13 12 2 0 0 0 0 M CHG 2 1 1 5 -1 M END > (392) 392 > (392) Parathion > (392) 56-38-2 > (392) Pesticide > (392) -2.050922311000000e+000 > (392) 3.830000000000000e+000 > (392) 3.730000000000000e+000 > (392) CCOP(=S)(OCC)Oc1ccc(cc1)[N+]([O-])=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 13 13 0 0 0 0 0 0 0 0999 V2000 0.1193 1.4216 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 0.0421 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2031 -2.7631 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -2.0798 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -0.6829 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 2.0795 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -2.1789 -1.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 1.3581 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3604 2.3292 -0.1463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -0.0201 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 3.8119 -0.3724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -4.2532 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -4.7785 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 2 0 0 0 0 6 1 2 0 0 0 0 7 3 2 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 8 2 0 0 0 0 11 6 1 0 0 0 0 12 3 1 0 0 0 0 13 12 1 0 0 0 0 5 10 1 0 0 0 0 M END > (401) 401 > (401) Propanil (DCPA) > (401) 709-98-8 > (401) flutamide > (401) -2.220673392000000e+000 > (401) 3.070000000000000e+000 > (401) 2.880000000000000e+000 > (401) CCC(=O)Nc1ccc(Cl)c(Cl)c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4706 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 0.0408 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 2.2052 0.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 2.0117 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -0.3629 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -0.9156 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -2.6455 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -2.2492 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -1.6982 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -3.9610 -0.9646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 3.3251 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 1.2135 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 1.7250 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 3.8239 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 3.0262 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 7 9 1 0 0 0 0 15 14 2 0 0 0 0 M END > (456) 456 > (456) 4-HYDROXYBENZOPHENONE > (456) 1137-42-4 > (456) DDT > (456) -2.780274944000000e+000 > (456) 3.070000000000000e+000 > (456) 2.670000000000000e+000 > (456) Oc1ccc(cc1)C(=O)c2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4586 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 2.1496 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -0.7598 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.5984 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -2.1572 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -0.0793 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 3.6206 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -2.1777 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -2.8582 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -0.7875 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8131 -2.8722 0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 4.3401 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 4.3074 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 5.6858 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 5.7187 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 6.3906 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 11 1 0 0 0 0 10 6 1 0 0 0 0 11 7 2 0 0 0 0 12 9 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 17 15 1 0 0 0 0 10 9 2 0 0 0 0 16 17 2 0 0 0 0 M END > (466) 466 > (466) 4'-Hydroxychalcone > (466) 2657-25-2 > (466) Phyto > (466) -2.272771060000000e+000 > (466) 3.180000000000000e+000 > (466) Oc1ccc(cc1)C(=O)C=Cc2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0171 1.4121 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 2.1028 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.6947 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -2.1663 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 3.5743 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -2.8856 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 -2.8525 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 4.2934 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0962 4.2607 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -4.2315 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 5.6722 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 5.6393 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -4.2640 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -4.9361 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 6.3441 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 6 2 0 0 0 0 10 6 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 13 10 2 0 0 0 0 14 7 2 0 0 0 0 15 11 2 0 0 0 0 16 13 1 0 0 0 0 16 12 2 0 0 0 0 15 14 1 0 0 0 0 M END > (469) 469 > (469) Trans,trans-1,4-diphenyl-1,3-butadiene > (469) 886-65-7 > (469) Other > (469) -1.000000000000000e+004 > (469) 5.290000000000000e+000 > (469) c1ccc(cc1)C=CC=Cc2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3386 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 2.0926 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 -0.7583 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 3.5107 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 3.4905 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 1.4125 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 2.1221 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 4.1911 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 4.2059 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -2.1554 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 -0.0795 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -0.7919 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -2.8545 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -2.1756 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 8 2 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 4 2 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 5 9 1 0 0 0 0 15 14 2 0 0 0 0 M END > (537) 537 > (537) Trans-4-hydroxystilbene > (537) 6554-98-9 > (537) DES > (537) -2.131151312000000e+000 > (537) 4.040000000000000e+000 > (537) Oc1ccc(cc1)C=Cc2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3388 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -0.7581 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 2.0928 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.1763 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 3.5110 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 -2.1556 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 3.4903 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -0.0779 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 1.4126 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 4.1912 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 -0.7874 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 2.1220 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -2.8565 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 -2.8715 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 4.2063 -0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 3 2 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 9 2 0 0 0 0 13 10 2 0 0 0 0 14 7 1 0 0 0 0 15 5 1 0 0 0 0 16 6 1 0 0 0 0 6 11 2 0 0 0 0 5 14 2 0 0 0 0 M END > (539) 539 > (539) 4,4'-Dihydroxystilbene > (539) 659-22-3 > (539) DES > (539) -2.437382502000000e+000 > (539) 3.560000000000000e+000 > (539) Oc1ccc(cc1)C=Cc2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3388 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 2.0928 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -0.7581 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.6306 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 -0.6073 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 2.9768 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 1.9308 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.1762 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 3.5109 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 -1.3145 1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 2.6383 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -2.3336 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 3.6796 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0745 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -0.7397 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8121 -2.8714 0.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 4.2065 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 6 2 0 0 0 0 12 8 1 0 0 0 0 13 5 1 0 0 0 0 14 7 2 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 14 10 1 0 0 0 0 9 13 2 0 0 0 0 M END > (576) 576 > (576) Dimethylstilbestrol > (576) 552-80-7 > (576) DES > (576) -1.659231251000000e+000 > (576) 4.660000000000000e+000 > (576) CC(=C(C)c1ccc(O)cc1)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 22 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5502 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4964 -0.4206 -1.3658 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9496 0.0584 -1.4825 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5469 -0.4163 -2.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 2.0258 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 1.5690 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -0.3727 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -1.9392 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 1.8420 1.2888 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0293 -1.4936 -3.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -2.2559 -2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 0.7896 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 2.0789 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 3.1677 1.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6518 0.2568 -3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 -1.8997 -4.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -0.1465 -4.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -1.2310 -5.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 1 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 1 14 1 0 0 0 0 10 15 1 0 0 0 0 16 5 2 0 0 0 0 17 11 2 0 0 0 0 18 16 1 0 0 0 0 19 18 2 0 0 0 0 13 8 1 0 0 0 0 3 4 1 0 0 0 0 12 11 1 0 0 0 0 17 19 1 0 0 0 0 M END > (603) 603 > (603) 3-Deoxyestradiol > (603) 2529-64-8 > (603) Steroid > (603) 5.375067780000000e-001 > (603) 4.420000000000000e+000 > (603) CC12CCC3C(CCc4ccccc34)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 22 0 0 0 0 0 0 0 0999 V2000 0.0270 1.4012 -0.0494 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0265 -0.1251 -0.0466 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4709 1.8369 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -0.6516 0.1836 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4503 0.9966 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 0.4503 0.1449 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7517 2.0165 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -0.6091 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 3.1011 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 1.4997 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -0.3877 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 1.4322 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 2.6934 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 3.5334 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 -0.4168 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -1.6871 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 3.1075 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 1.0554 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4891 -1.6756 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 10 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 7 1 0 0 0 0 11 5 1 0 0 0 0 12 5 2 0 0 0 0 13 14 2 0 0 0 0 14 9 1 0 0 0 0 15 6 1 0 0 0 0 16 4 1 0 0 0 0 17 13 1 0 0 0 0 6 18 1 0 0 0 0 19 16 1 0 0 0 0 4 6 1 0 0 0 0 8 11 1 0 0 0 0 12 13 1 0 0 0 0 15 19 1 0 0 0 0 M END > (604) 604 > (604) 17-Deoxyestradiol > (604) 53-63-4 > (604) Steroid > (604) -2.131151312000000e+000 > (604) 5.480000000000000e+000 > (604) CC12CCCC1C3CCc4cc(O)ccc4C3CC2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 2.2103 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2246 2.1775 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.5218 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -2.0516 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -2.5693 2.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 3.5923 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 3.5599 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.2672 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 10 8 1 0 0 0 0 M END > (670) 670 > (670) n-Butylbenzene > (670) 104-51-8 > (670) Other > (670) -1.000000000000000e+004 > (670) 4.380000000000000e+000 > (670) 4.010000000000000e+000 > (670) CCCCc1ccccc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 30 33 0 0 0 0 0 0 0 0999 V2000 -0.2919 2.5249 -0.5362 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6401 1.0360 -1.3479 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0706 0.6247 -0.9873 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2848 0.9755 -0.6310 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6812 0.5014 -0.2721 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1905 2.8831 -0.5578 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1277 -0.8631 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 2.5551 -1.4669 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1238 3.0363 -1.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.6713 0.0816 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0383 1.1453 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 0.6094 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0033 -1.6359 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 4.1277 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -1.0282 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 0.3920 -2.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 -1.0564 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 -1.5035 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 0.4608 -2.5746 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 4.0367 1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7979 -1.7578 -2.9279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 3.0717 -1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 2.9634 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 3.1420 -0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 1.2756 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2484 5.4859 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 1.1054 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 6.4990 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 0.6550 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 0.8826 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 3 1 0 0 0 0 12 4 1 0 0 0 0 13 7 2 0 0 0 0 6 14 1 0 0 0 0 15 5 1 0 0 0 0 16 11 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 2 19 1 4 0 0 0 20 14 2 0 0 0 0 21 17 2 0 0 0 0 6 22 1 4 0 0 0 1 23 1 0 0 0 0 8 24 1 0 0 0 0 3 25 1 0 0 0 0 26 14 1 0 0 0 0 10 27 1 4 0 0 0 28 26 1 0 0 0 0 4 29 1 4 0 0 0 5 30 1 0 0 0 0 12 10 1 0 0 0 0 5 2 1 0 0 0 0 18 7 1 0 0 0 0 17 13 1 0 0 0 0 M END > (671) 671 > (671) Dexamethasone > (671) 50-02-2 > (671) Steroid > (671) -2.416193203000000e+000 > (671) 1.940000000000000e+000 > (671) 1.720000000000000e+000 > (671) CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 25 28 0 0 0 0 0 0 0 0999 V2000 0.7144 1.8712 -0.7314 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2766 -1.3561 -3.4532 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1326 -0.4282 -1.4288 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3516 0.4529 -0.2151 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4703 -0.5274 -2.1772 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6520 -2.6742 -3.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 1.7741 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 2.7047 0.5500 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0134 0.8486 -2.5501 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1043 -3.8432 -3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 0.7027 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -1.8295 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -1.4691 -4.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 2.1404 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 4.1661 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -2.6864 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 -3.8839 -4.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 4.4966 -0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -4.8882 -4.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 -2.6049 -5.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 2.3351 -1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 1.4439 -3.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.5970 -4.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 6.5138 0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 5.2150 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 9 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 6 2 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 16 12 1 0 0 0 0 17 20 1 0 0 0 0 18 15 2 0 0 0 0 19 17 2 0 0 0 0 20 13 1 0 0 0 0 21 1 1 0 0 0 0 22 9 1 0 0 0 0 23 2 1 0 0 0 0 24 25 1 0 0 0 0 25 15 1 0 0 0 0 11 14 1 0 0 0 0 5 3 1 0 0 0 0 16 6 1 0 0 0 0 17 10 1 0 0 0 0 M END > (672) 672 > (672) Corticosterone > (672) 50-22-6 > (672) Steroid > (672) -1.874831052000000e+000 > (672) 1.940000000000000e+000 > (672) 1.990000000000000e+000 > (672) CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3850 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 2.0701 0.0018 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3832 0.0479 -0.0209 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3503 1.3917 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 -0.6750 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 1.7634 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -0.4084 0.0124 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.0715 0.7083 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 2.0101 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -1.8922 -0.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 3.5351 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -0.6421 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -1.7895 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 7 2 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 8 1 0 0 0 0 9 8 1 0 0 0 0 4 6 1 0 0 0 0 M END > (674) 674 > (674) Caffeine > (674) 58-08-2 > (674) Other > (674) -1.000000000000000e+004 > (674) -7.000000000000001e-002 > (674) 1.600000000000000e-001 > (674) CN1C(=O)N(C)c2ncn(C)c2C1=O $$$$ TRIPHENYL PHOSPHATE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 25 0 0 0 0 0 0 0 0999 V2000 -0.0531 1.5973 0.1879 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.0355 0.0012 0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 2.0988 -0.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 1.9747 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 2.2567 1.4514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 -0.2481 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 2.9857 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 3.3316 -1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 -0.1293 2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -0.6273 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 2.5636 1.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 4.3162 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 4.0170 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 4.0333 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -0.3832 3.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 -0.8800 2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0272 3.4672 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 5.2156 1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 5.3964 -2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 5.4123 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -0.7549 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 4.7910 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 6.0936 -1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > (675) 675 > (675) Triphenyl phosphate > (675) 115-86-6 > (675) Other > (675) -1.689194475000000e+000 > (675) 4.590000000000000e+000 > (675) 4.700000000000000e+000 > (675) O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 41 45 0 0 0 0 0 0 0 0999 V2000 -0.0219 1.1965 -0.4103 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4137 2.6625 -1.4958 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0685 -0.3129 -0.1747 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8014 -4.9725 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 3.2096 -2.8730 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3944 1.7815 -0.4497 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6422 -6.4331 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -4.4163 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 2.1610 -3.6116 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6778 1.4478 -1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -0.5694 1.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 2.4069 -0.7335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2035 -5.1691 0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1336 1.3631 0.8264 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3259 -4.1462 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 1.7593 -2.7186 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0608 -0.1590 0.9683 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9399 -7.2273 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 -6.4016 0.6724 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2797 1.3219 -1.3531 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0991 -2.2208 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -3.0340 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -0.8722 -0.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -2.7717 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -7.1739 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -6.9676 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 4.4084 -2.7167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 3.2071 -0.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 2.7142 -4.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2337 -7.0203 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -8.0394 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 1.7707 0.7425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 -4.6923 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 0.6766 -3.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5937 -8.5920 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4143 -7.7272 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 -8.7484 2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.5900 2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7540 -9.2885 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 -2.0111 2.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4472 0.8865 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 1 1 0 0 0 0 4 15 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 22 2 0 0 0 0 9 5 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 8 1 0 0 0 0 14 6 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 17 14 1 0 0 0 0 18 7 1 0 0 0 0 19 13 1 0 0 0 0 20 12 1 0 0 0 0 21 23 1 0 0 0 0 22 21 1 0 0 0 0 23 3 1 0 0 0 0 24 21 2 0 0 0 0 25 19 1 0 0 0 0 26 7 2 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 9 1 0 0 0 0 30 25 2 0 0 0 0 31 25 1 0 0 0 0 32 14 1 0 0 0 0 33 15 1 0 0 0 0 34 16 1 0 0 0 0 35 37 1 0 0 0 0 36 30 1 0 0 0 0 37 31 2 0 0 0 0 38 17 1 0 0 0 0 39 35 1 0 0 0 0 40 38 1 0 0 0 0 41 20 1 0 0 0 0 11 17 1 0 0 0 0 9 16 1 0 0 0 0 4 8 1 0 0 0 0 18 19 1 0 0 0 0 36 35 2 0 0 0 0 M END > (677) 677 > (677) Naringin > (677) 10236-47-2 > (677) Phyto > (677) -5.000000000000000e+003 > (677) -4.400000000000000e-001 > (677) -5.200000000000000e-001 > (677) CC1OC(OC2C(O)C(O)C(CO)OC2Oc3cc(O)c4C(=O)CC(Oc4c3)c5ccc(O)cc5)C(O)C(O)C1O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0028 1.4532 0.0293 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4453 3.5072 1.4366 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0306 -0.0433 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.9945 0.0125 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5944 1.9834 1.1799 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1959 1.3936 1.2015 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5882 -0.7992 -0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8424 3.9470 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 4.1086 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 3.5185 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 2.0811 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2676 -0.1270 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 1.5731 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -0.7233 1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 -0.1488 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 2.7435 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 5.0323 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -0.7011 -2.5481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 1.2534 -2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 1.8809 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 3.7353 2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 6 1 0 0 0 0 13 5 1 0 0 0 0 14 3 1 0 0 0 0 15 19 1 0 0 0 0 16 13 1 0 0 0 0 17 8 2 0 0 0 0 18 15 2 0 0 0 0 19 11 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 12 14 1 0 0 0 0 15 7 1 0 0 0 0 5 2 1 0 0 0 0 8 16 1 0 0 0 0 M END > (683) 683 > (683) 4-androstenedione > (683) 63-05-8 > (683) Steroid > (683) -6.186134000000000e-001 > (683) 2.750000000000000e+000 > (683) 2.760000000000000e+000 > (683) CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 33 36 0 0 0 0 0 0 0 0999 V2000 -0.1921 2.2550 2.2273 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9190 1.0034 3.8708 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.8465 -0.1737 4.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 0.7471 2.5665 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.7525 1.0778 2.8997 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4555 0.6221 3.5826 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1473 2.3245 1.5006 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.8348 -0.9895 4.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 2.6424 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -0.8476 3.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 2.4936 2.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 0.4113 3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2415 0.9650 3.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 1.1685 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0261 -0.4252 5.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 3.6689 1.7686 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2266 3.6649 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 5.0093 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 3.0766 3.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 4.9652 0.9028 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.4039 0.8755 4.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 -0.4307 4.8812 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9164 2.2777 4.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3367 4.8369 -0.6218 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.4407 -0.5522 5.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 6.2521 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9973 4.7929 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 6.2203 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6636 4.2368 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5277 6.1806 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 1.2324 4.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 0.3983 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 0.1740 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 11 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 4 1 0 0 0 0 13 2 1 0 0 0 0 14 7 1 0 0 0 0 15 3 1 0 0 0 0 7 16 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 1 19 1 0 0 0 0 20 18 1 0 0 0 0 21 13 1 0 0 0 0 22 21 1 0 0 0 0 2 23 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 26 20 1 0 0 0 0 16 27 1 0 0 0 0 28 24 1 0 0 0 0 29 24 1 0 0 0 0 30 26 1 0 0 0 0 6 31 1 0 0 0 0 5 32 1 0 0 0 0 4 33 1 0 0 0 0 12 14 1 0 0 0 0 6 5 1 0 0 0 0 8 3 2 0 0 0 0 22 15 1 0 0 0 0 M END > (684) 684 > (684) Sitosterol > (684) 83-46-5 > (684) Steroid > (684) -1.000000000000000e+004 > (684) 9.650000000000000e+000 > (684) CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 19 0 0 0 0 0 0 0 0999 V2000 0.0694 1.6013 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 0.1005 -0.3900 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2322 2.3492 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 1.6742 -0.3865 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5766 5.3918 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 4.2501 0.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 2.2286 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 3.7268 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 3.6115 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 2.3319 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 5.8123 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -0.4303 -0.3680 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.2448 -1.5930 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8743 -0.4168 0.6825 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 0.4611 -0.4808 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8813 6.1459 0.7507 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0510 4.3595 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9854 5.2495 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 7.3954 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 4 1 0 0 0 0 16 5 1 0 0 0 0 17 9 1 0 0 0 0 18 16 1 0 0 0 0 19 16 1 0 0 0 0 17 8 2 0 0 0 0 M CHG 2 4 1 15 -1 M END > (686) 686 > (686) flutamide > (686) 13311-84-7 > (686) Flutamide > (686) -2.416193203000000e+000 > (686) 3.350000000000000e+000 > (686) 3.510000000000000e+000 > (686) CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3830 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 0.0316 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 2.0926 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 -0.6783 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 1.4182 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 2.0468 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -0.6322 -0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -2.0278 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -2.8361 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 -7.4410 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 -6.6327 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5472 -5.1385 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -4.3302 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1878 -8.9352 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 3 2 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 5 2 1 0 0 0 0 M END > (691) 691 > (691) 4-Heptyloxyphenol > (691) 13037-86-0 > (691) Phenol > (691) -1.689194475000000e+000 > (691) 4.540000000000000e+000 > (691) CCCCCCCOc1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3377 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 2.0962 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 2.0613 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 1.8702 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 1.9411 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 2.9710 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 2.9391 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.8515 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 3.4137 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 3.5135 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 3.6106 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 2.5450 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 2.6484 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 3.6750 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 4.0774 0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 4.2086 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 3.8335 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 8 2 0 0 0 0 14 5 1 0 0 0 0 15 6 1 0 0 0 0 16 7 2 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 18 1 0 0 0 0 14 11 2 0 0 0 0 15 12 2 0 0 0 0 M END > (692) 692 > (692) Monohydroxymethoxychlor olefin > (692) 75938-34-0 > (692) DDT > (692) -1.835322510000000e+000 > (692) 4.310000000000000e+000 > (692) COc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3377 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 2.0962 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 2.0613 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 1.8702 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 1.9411 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 2.9710 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 2.9392 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.8515 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 3.4144 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 3.5135 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 3.6111 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 2.6484 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 2.5454 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 3.6750 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 4.0782 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 4.2086 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 5 1 0 0 0 0 16 7 2 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 15 11 2 0 0 0 0 14 12 2 0 0 0 0 M END > (693) 693 > (693) Dihydroxymethoxychlor olefin > (693) 14868-03-2 > (693) DDT > (693) -1.312443765000000e+000 > (693) 3.750000000000000e+000 > (693) Oc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 26 25 0 0 0 0 0 0 0 0999 V2000 -0.7856 1.2191 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2489 3.1749 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 0.0553 1.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9485 4.3387 -0.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 1.5530 2.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 2.8409 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 0.5158 2.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3742 3.8782 -1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 2.0984 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 2.2956 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 1.1608 3.2701 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.6493 3.2331 -2.0171 C 0 0 3 0 0 0 0 0 0 0 0 0 -10.2913 2.3703 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2789 2.0345 4.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0077 2.7435 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 1.6505 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 0.0678 3.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6302 4.3260 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -1.8747 2.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9857 6.2471 -4.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0485 5.0957 -3.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -0.7164 2.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4786 1.6061 -1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 2.7899 4.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -2.6589 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4040 7.0167 -5.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 15 1 0 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 14 11 1 0 0 0 0 15 16 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 18 1 0 0 0 0 22 17 1 0 0 0 0 23 13 1 0 0 0 0 24 14 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 M END > (694) 694 > (694) Di(2-Ethylhexyl) adipate > (694) 103-23-1 > (694) Other > (694) -1.000000000000000e+004 > (694) 8.119999999999999e+000 > (694) CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0162 1.3443 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -0.0379 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -0.7464 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 1.8804 -0.0002 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0181 1.4772 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 3.3833 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -0.6215 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 4.0896 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 4.0539 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 6.1421 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 5.4670 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 5.4317 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 7.4974 0.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -2.1421 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -0.6892 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -2.7958 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -2.0671 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 2 2 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 13 2 0 0 0 0 12 9 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 18 1 0 0 0 0 18 16 2 0 0 0 0 3 2 1 0 0 0 0 12 11 1 0 0 0 0 15 17 2 0 0 0 0 M END > (695) 695 > (695) 4'-hydroxyflavanone > (695) 6515-37-3 > (695) Phyto > (695) -2.479244948000000e+000 > (695) 2.800000000000000e+000 > (695) Oc1ccc(cc1)C2CC(=O)c3ccccc3O2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0121 1.5242 0.0065 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7913 -2.4460 -1.3316 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0065 -0.0040 -0.0007 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6958 -2.0060 -1.2515 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7055 -0.4897 -1.2807 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4249 2.0500 -0.0061 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4406 -2.0794 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -0.5456 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 2.0320 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 0.0367 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -2.6990 -2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -3.9338 -1.6530 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1779 1.5025 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 1.5669 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 1.8462 2.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -4.0994 -2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9266 2.3964 3.3933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 1.4823 2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7445 2.0263 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -1.7094 -2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -4.3382 -2.4499 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 14 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 18 1 0 0 0 0 16 11 1 0 0 0 0 17 15 2 0 0 0 0 18 9 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 12 1 0 0 0 0 15 13 1 0 0 0 0 10 5 1 0 0 0 0 4 2 1 0 0 0 0 12 16 1 0 0 0 0 M END > (696) 696 > (696) 17b-Hydroxyetiocholan-3-one > (696) 571-22-2 > (696) Steroid > (696) -9.856394500000000e-002 > (696) 3.550000000000000e+000 > (696) 3.070000000000000e+000 > (696) CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4581 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -0.6627 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 2.0805 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -2.1342 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 2.1167 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -2.8207 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -2.8534 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -4.2322 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 -4.1993 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -4.9040 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 7 2 0 0 0 0 11 9 2 0 0 0 0 11 10 1 0 0 0 0 M END > (698) 698 > (698) cinnamic acid > (698) 140-10-3 > (698) Other > (698) -1.000000000000000e+004 > (698) 2.130000000000000e+000 > (698) 2.070000000000000e+000 > (698) OC(=O)C=Cc1ccccc1 $$$$ CRESOL -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 24 0 0 0 0 0 0 0 0999 V2000 -0.1004 1.5684 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 2.2081 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -0.6131 -0.2849 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0191 0.0823 -0.0264 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3319 3.6046 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -2.0504 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 4.3219 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 1.4954 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 0.1188 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 2.2851 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 4.2941 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -2.4779 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 3.6254 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 5.7100 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -2.8557 0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 5.6390 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 6.3493 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -0.5534 -1.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 7.6925 -1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -0.4879 -0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 8.0691 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 -0.5226 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 8 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 9 3 1 0 0 0 0 8 9 1 0 0 0 0 10 1 1 0 0 0 0 11 5 2 0 0 0 0 13 10 2 0 0 0 0 14 7 2 0 0 0 0 12 6 2 0 0 0 0 17 16 2 0 0 0 0 15 6 1 0 0 0 0 16 11 1 0 0 0 0 18 3 1 0 0 0 0 20 4 1 0 0 0 0 19 17 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 2 1 2 0 0 0 0 13 7 1 0 0 0 0 17 14 1 0 0 0 0 M END > (706) 706 > (706) Doisynoestrol > (706) 15372-34-6 > (706) Other > (706) -1.000000000000000e+004 > (706) 5.760000000000000e+000 > (706) CCC1c2ccc3cc(OC)ccc3c2CCC1(C)C(O)=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 22 0 0 0 0 0 0 0 0999 V2000 0.2610 1.4876 0.1266 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0799 0.0131 -0.0977 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7545 1.6747 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5736 -0.1736 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 2.5382 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 0.9872 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -1.0166 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 0.5031 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 2.0186 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -0.5158 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 2.7114 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 1.1577 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 0.3341 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 -1.1894 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 2.1880 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 -0.6834 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 -0.4230 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 1.9229 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 -1.6048 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 3.3974 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.9280 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 5 2 0 0 0 0 12 6 1 0 0 0 0 13 8 2 0 0 0 0 14 7 1 0 0 0 0 15 9 1 0 0 0 0 16 10 1 0 0 0 0 17 2 1 0 0 0 0 18 1 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 17 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 M END > (707) 707 > (707) Monomethyl ether hexestrol > (707) 13026-26-1 > (707) DES > (707) -1.627046568000000e+000 > (707) 6.160000000000000e+000 > (707) CCC(C(CC)c1ccc(OC)cc1)c2ccc(O)cc2 $$$$ 1,3,5(10)-ESTRATRIEN-3,16BETA,17BETA-TRIOL 3-METHYL ETHER -ISIS- 08260408583D 23 26 0 0 0 0 0 0 0 0999 V2000 8.8295 -5.3251 -0.3888 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7827 -6.8343 -0.0158 C 0 0 3 0 0 0 0 0 0 0 0 0 7.3794 -7.1039 0.4823 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4301 -6.8900 -0.7038 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0329 -7.2563 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3206 -5.0471 -0.5387 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8964 -6.9317 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 -8.0874 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0203 -6.0427 0.4203 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9719 -5.1213 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5196 -5.4685 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2135 -8.5459 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 -6.7261 -1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -8.6748 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -8.4017 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -7.8853 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6150 -3.7024 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -7.0341 -0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2631 -4.4945 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9463 -6.8540 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -8.1938 0.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 -7.5082 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8087 -5.5896 1.4741 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 3 1 0 0 0 0 13 5 2 0 0 0 0 14 12 1 0 0 0 0 15 8 2 0 0 0 0 16 18 2 0 0 0 0 17 6 1 0 0 0 0 18 13 1 0 0 0 0 19 1 1 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 22 21 1 0 0 0 0 9 7 1 0 0 0 0 4 3 1 0 0 0 0 14 8 1 0 0 0 0 16 15 1 0 0 0 0 9 23 1 0 0 0 0 M END > (709) 709 > (709) 3-Methyl-estriol > (709) 3434-79-5 > (709) Steroid > (709) -2.247502958000000e+000 > (709) 3.370000000000000e+000 > (709) COc1ccc2C3CCC4(C)C(O)C(O)CC4C3CCc2c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 26 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5502 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0304 -0.0040 -0.0143 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4444 -0.4215 0.3323 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3499 0.0655 -0.8066 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1564 0.7010 0.7276 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4665 1.8907 0.0142 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7568 -0.4090 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -0.3340 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 -1.4905 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 2.0390 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 1.5776 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5837 -1.9411 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 0.2702 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -2.2602 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3579 -1.8951 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 1.1428 1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3865 -1.2189 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6953 3.1020 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 -0.1278 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 2.0496 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.0804 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6734 -1.6219 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4877 -0.7357 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 3 1 0 0 0 0 13 7 2 0 0 0 0 14 12 1 0 0 0 0 15 9 2 0 0 0 0 16 5 1 0 0 0 0 17 19 2 0 0 0 0 18 6 1 0 0 0 0 19 13 1 0 0 0 0 20 1 1 0 0 0 0 21 5 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 5 8 1 0 0 0 0 4 3 1 0 0 0 0 14 9 1 0 0 0 0 17 15 1 0 0 0 0 M END > (710) 710 > (710) 16b-OH-16-Methyl-3-methyl-estradiol > (710) 5108-94-1 > (710) Steroid > (710) -2.081304940000000e+000 > (710) 3.830000000000000e+000 > (710) COc1ccc2C3CCC4(C)C(O)C(C)(O)CC4C3CCc2c1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2144 1.7329 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 -1.9736 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 -0.4859 1.3362 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1464 0.2447 0.0631 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9291 2.5011 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -2.7217 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 -4.0892 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 3.8696 0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 4.4674 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -4.7072 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -2.5864 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 2.3277 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -3.9520 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4879 3.6917 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -4.8264 1.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 4.6267 0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 -6.0502 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 5.8094 0.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 -0.1290 2.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 -0.1388 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1343 -0.7472 3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6483 0.5918 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 2 2 0 0 0 0 12 1 1 0 0 0 0 13 11 1 0 0 0 0 14 12 2 0 0 0 0 15 7 1 0 0 0 0 16 8 1 0 0 0 0 17 10 1 0 0 0 0 18 9 1 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 M END > (713) 713 > (713) 3,3'-Dihydroxyhexestrol > (713) 79199-51-2 > (713) DES > (713) -2.075396080000000e+000 > (713) 4.640000000000000e+000 > (713) CCC(C(CC)c1ccc(O)c(O)c1)c2ccc(O)c(O)c2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3556 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7721 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.7872 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -0.7137 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2126 -0.6812 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -2.0621 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -2.0951 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 3.2934 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -4.1317 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 3.9589 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 4.0092 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 5.3910 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 5.3403 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 6.0565 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 9 1 0 0 0 0 12 9 2 0 0 0 0 13 12 1 0 0 0 0 14 11 2 0 0 0 0 15 13 2 0 0 0 0 8 3 2 0 0 0 0 15 14 1 0 0 0 0 M END > (717) 717 > (717) 4-(Benzyloxyl)phenol > (717) 103-16-2 > (717) Phenol > (717) -2.893314457000000e+000 > (717) 3.300000000000000e+000 > (717) Oc1ccc(OCc2ccccc2)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 19 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0301 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 2.0906 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6774 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4129 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.0475 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7068 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -0.9645 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6719 -5.7359 7.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3375 -4.9877 7.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7529 -2.9761 4.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0874 -3.7243 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5452 -3.9819 5.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 -1.7126 1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8797 -4.7301 5.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 -1.9703 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2951 -2.7185 2.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1297 -5.9935 8.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 10 1 0 0 0 0 2 5 2 0 0 0 0 M END > (718) 718 > (718) 4-Dodecylphenol > (718) 104-43-8 > (718) Phenol > (718) -1.814133211000000e+000 > (718) 7.910000000000000e+000 > (718) 7.460000000000000e+000 > (718) CCCCCCCCCCCCc1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 9 9 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3828 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 2.0889 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -0.6796 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.4136 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0299 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 2.3031 -0.0231 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 -0.7005 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 2.1190 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 6 4 2 0 0 0 0 M END > (720) 720 > (720) 4-Chloro-2-methyl phenol > (720) 1570-64-5 > (720) Phenol > (720) -2.592284462000000e+000 > (720) 2.630000000000000e+000 > (720) 2.700000000000000e+000 > (720) Cc1cc(Cl)ccc1O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4795 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 2.1957 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -0.7055 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -0.7004 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.7726 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 1.3536 -0.0152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -2.0855 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 -2.0800 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -4.5085 -0.0225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 2.1625 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1528 3.5771 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 3.5424 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.2485 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 9 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 3 1 0 0 0 0 13 11 2 0 0 0 0 14 13 1 0 0 0 0 14 12 2 0 0 0 0 6 8 2 0 0 0 0 M END > (721) 721 > (721) 2,4'-Dichlorobiphenyl > (721) 34883-43-7 > (721) PCB > (721) -1.717223198000000e+000 > (721) 5.090000000000000e+000 > (721) 5.050000000000000e+000 > (721) Clc1ccc(cc1)-c2ccccc2Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4793 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1785 2.1953 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 -0.7010 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 3.5765 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -2.0823 1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 2.1621 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -0.7059 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 -2.7735 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.2487 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 0.1653 2.3387 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 1.3527 -0.0152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -2.0855 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 3.5417 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 5.9845 0.0344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 -4.5093 -0.0242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 8 2 0 0 0 0 14 7 2 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 10 5 2 0 0 0 0 9 6 2 0 0 0 0 M END > (723) 723 > (723) 2,2',4,4'-Tetrachlorobiphenyl > (723) 2437-79-8 > (723) PCB > (723) -1.743552137000000e+000 > (723) 6.290000000000000e+000 > (723) 6.340000000000000e+000 > (723) Clc1ccc(c(Cl)c1)-c2ccc(Cl)cc2Cl $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4796 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 2.1950 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 2.1620 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -0.7193 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.6867 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7726 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2481 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -2.0992 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 3.5745 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.0663 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 3.5421 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 5.9840 0.0334 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -4.5084 -0.0234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 5 1 0 0 0 0 10 3 2 0 0 0 0 11 6 2 0 0 0 0 12 4 1 0 0 0 0 13 8 1 0 0 0 0 14 7 1 0 0 0 0 8 10 1 0 0 0 0 7 9 2 0 0 0 0 M END > (725) 725 > (725) 4,4'-Dichlorobiphenyl > (725) 2050-68-2 > (725) PCB > (725) -1.000000000000000e+004 > (725) 5.230000000000000e+000 > (725) 5.050000000000000e+000 > (725) Clc1ccc(cc1)-c2ccc(Cl)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 25 0 0 0 0 0 0 0 0999 V2000 0.0411 1.5070 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1183 -2.5444 -1.3499 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2954 -2.0563 -0.4597 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0423 -0.0044 0.0055 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1460 2.1920 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -0.5486 -0.6026 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3503 -4.0481 -1.4433 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3375 -4.7399 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -2.0944 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.5535 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 2.1279 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 0.0626 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 -2.8198 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -5.2916 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 3.7074 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 1.5552 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -4.2333 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 4.2804 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 5.2701 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 3.5420 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 -4.5432 -2.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -1.9156 -2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 16 1 0 0 0 0 13 3 1 0 0 0 0 14 8 3 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 13 1 0 0 0 0 18 20 1 0 0 0 0 19 18 2 0 0 0 0 20 11 1 0 0 0 0 21 7 1 0 0 0 0 22 2 1 0 0 0 0 18 15 1 0 0 0 0 12 6 1 0 0 0 0 3 2 1 0 0 0 0 7 17 1 0 0 0 0 M END > (727) 727 > (727) Norethynodrel > (727) 68-23-5 > (727) Steroid > (727) -7.034349140000000e-001 > (727) 3.510000000000000e+000 > (727) CC12CCC3C(CCC4=C3CCC(=O)C4)C1CCC2(O)C#C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3377 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 2.0962 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 2.0613 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2091 1.8702 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 1.9411 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 2.9710 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 2.9392 -1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.8515 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7271 3.4144 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 3.5135 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8315 3.6111 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 2.6484 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 2.5454 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7419 3.6750 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 4.0782 0.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8055 4.2086 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 3.8335 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 3.6718 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 5 1 0 0 0 0 16 7 2 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 15 11 2 0 0 0 0 14 12 2 0 0 0 0 M END > (728) 728 > (728) p,p'-Methoxychlor olefin > (728) 2132-70-9 > (728) DDT > (728) -2.203299296000000e+000 > (728) 4.870000000000000e+000 > (728) COc1ccc(cc1)C(=C(Cl)Cl)c2ccc(OC)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 32 34 0 0 0 0 0 0 0 0999 V2000 -0.0158 1.3173 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 1.4677 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -0.6614 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 0.1344 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 2.0266 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -1.9885 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -10.2491 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6285 -0.4580 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -10.7929 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7408 -12.7433 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 -12.2493 -0.0583 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8701 -8.7825 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -2.5515 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -12.4915 2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -10.9673 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -11.9593 -2.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -4.6453 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -13.0939 2.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -1.7719 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 3.4057 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 -12.6240 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 -7.9556 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -8.2169 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -0.7126 0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 -4.0542 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -6.0276 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -12.1224 2.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -14.0543 -1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 -12.1510 4.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -6.5877 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2942 -6.8487 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 3 2 0 0 0 0 8 13 1 0 0 0 0 9 4 2 0 0 0 0 10 8 1 0 0 0 0 11 12 1 0 0 0 0 12 10 1 0 0 0 0 13 24 1 0 0 0 0 14 7 1 0 0 0 0 15 28 1 0 0 0 0 16 8 2 0 0 0 0 17 11 2 0 0 0 0 18 26 1 0 0 0 0 19 15 2 0 0 0 0 20 9 1 0 0 0 0 21 6 1 0 0 0 0 22 12 1 0 0 0 0 23 31 1 0 0 0 0 24 32 2 0 0 0 0 25 5 1 0 0 0 0 26 14 1 0 0 0 0 27 18 1 0 0 0 0 28 22 1 0 0 0 0 29 11 1 0 0 0 0 30 15 1 0 0 0 0 31 27 2 0 0 0 0 32 27 1 0 0 0 0 4 3 1 0 0 0 0 20 14 2 0 0 0 0 13 23 2 0 0 0 0 M END > (731) 731 > (731) Folic acid > (731) 59-30-3 > (731) Other > (731) -1.000000000000000e+004 > (731) -2.000000000000000e+000 > (731) Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1 $$$$ DIISONONYL PHTHALATE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 30 30 0 0 0 0 0 0 0 0999 V2000 -0.0768 1.4645 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 0.0604 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.2901 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 2.0711 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.5977 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.7049 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4739 3.2402 -0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 2.1118 1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 1.2952 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3998 -1.9392 0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.0713 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3418 -0.0852 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 4.0511 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -2.5855 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 5.0456 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -4.1007 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 5.9000 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -4.7817 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 6.8945 -2.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 -6.2968 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 7.7490 -2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -6.9778 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 8.7435 -3.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -8.4930 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8914 9.5979 -2.9314 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1504 -9.1740 1.5898 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0565 10.5924 -4.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 10.3622 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7727 -8.6741 2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9524 -10.6892 1.6667 C 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 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 13 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 18 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 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 9 12 1 0 0 0 0 M END > (733) 733 > (733) Diisononylphthalate > (733) 28553-12-0 > (733) Phthalate > (733) -3.562321238000000e+000 > (733) 9.369999999999999e+000 > (733) CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 20 0 0 0 0 0 0 0 0999 V2000 -0.0762 1.4645 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.0604 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -0.5979 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 2.2900 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 -1.9394 0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 3.2389 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8065 2.1126 1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 0.0709 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -2.5859 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 4.0496 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -0.7048 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 2.0714 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 -4.1010 0.7980 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8229 5.0427 -1.3545 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8619 -4.6017 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -4.7822 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 5.9474 -1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 5.8969 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 1.2956 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -0.0848 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 3 2 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 2 1 0 0 0 0 12 1 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 13 1 0 0 0 0 16 13 1 0 0 0 0 17 14 1 0 0 0 0 18 14 1 0 0 0 0 19 12 2 0 0 0 0 20 19 1 0 0 0 0 20 11 2 0 0 0 0 M END > (734) 734 > (734) di-i-Butyl phthalate (DIBP) > (734) 84-69-5 > (734) Phthalate > (734) -2.224910445000000e+000 > (734) 4.110000000000000e+000 > (734) 4.460000000000000e+000 > (734) CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4705 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 2.0923 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -0.6883 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.7215 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 2.1283 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7746 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -2.0652 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -2.0978 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1314 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 3.5801 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6628 4.0705 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 5.6003 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 7 8 2 0 0 0 0 M END > (742) 742 > (742) n-Propyl 4-hydroxybenzoate > (742) 94-13-3 > (742) Phenol > (742) -3.004464909000000e+000 > (742) 3.040000000000000e+000 > (742) 2.980000000000000e+000 > (742) CCCOC(=O)c1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4705 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 2.0923 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 -0.6883 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.7215 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 2.1283 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7746 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -2.0652 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 -2.0978 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1314 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 3.5801 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 4 1 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 7 8 2 0 0 0 0 M END > (744) 744 > (744) Methyl 4-hydroxybenzoate > (744) 99-76-3 > (744) Phenol > (744) -1.000000000000000e+004 > (744) 1.960000000000000e+000 > (744) 2.000000000000000e+000 > (744) COC(=O)c1ccc(O)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0178 1.4579 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 2.1492 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 -0.5983 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -0.7610 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 3.6200 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -2.1572 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 -0.0827 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 4.3397 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 4.3066 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 -2.8569 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 -0.7948 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 5.6855 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 5.7179 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 6.3900 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 -2.1781 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 6 2 0 0 0 0 11 7 2 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 13 2 0 0 0 0 16 12 2 0 0 0 0 14 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > (747) 747 > (747) Chalcone > (747) 94-41-7 > (747) Phyto > (747) -2.315876941000000e+000 > (747) 3.080000000000000e+000 > (747) 3.660000000000000e+000 > (747) O=C(C=Cc1ccccc1)c2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.3992 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 2.1062 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.4244 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 0.0358 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -0.6736 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.7590 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 -0.2312 0.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 -0.7819 0.2387 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7539 -2.2871 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -2.5763 1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 -4.0904 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -4.5365 2.9573 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4430 -4.6918 1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1179 -4.5790 2.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -4.0912 1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 -2.5742 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -2.1738 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -1.8650 -0.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -5.7904 3.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5481 2.1182 -0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 2.0715 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 -0.4841 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 6 1 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 18 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 20 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 9 23 1 0 0 0 0 3 21 1 0 0 0 0 1 22 1 0 0 0 0 7 19 2 0 0 0 0 M END > (749) 749 > (749) b-Zearalanol > (749) 42422-68-4 > (749) Phyto > (749) -1.717223198000000e+000 > (749) 5.370000000000000e+000 > (749) CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3813 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.6896 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 1.3891 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 2.0946 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 3.5546 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 4.3382 0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 5.7865 0.2735 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6146 6.2393 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 6.8422 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 6.8298 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 6.0091 -0.4826 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5604 4.8818 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 3.7271 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1025 2.4432 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 1.5766 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 2.1335 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 4.0982 -0.5834 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 6.8545 -1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -2.0465 -0.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2022 2.0409 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 6.4454 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 2 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 1 1 0 0 0 0 1 6 2 0 0 0 0 1 22 1 0 0 0 0 3 21 1 0 0 0 0 5 18 1 0 0 0 0 18 17 2 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 13 20 1 0 0 0 0 13 12 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 9 23 1 0 0 0 0 7 19 2 0 0 0 0 M END > (750) 750 > (750) b-Zearalenol > (750) 71030-11-0 > (750) Phyto > (750) -2.092886812000000e+000 > (750) 4.090000000000000e+000 > (750) CC1CCCC(O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 16 17 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0046 -0.0040 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 2.0255 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 -0.6951 1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 -0.6931 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -2.7701 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -2.0742 -1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -2.0766 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 -4.1289 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 1.9926 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 2.0120 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 2.9132 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3836 1.6220 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 2.1016 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 3.3926 -1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9581 2.9849 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 5 2 0 0 0 0 8 4 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 3 1 0 0 0 0 13 3 2 0 0 0 0 14 13 1 0 0 0 0 15 12 2 0 0 0 0 16 15 1 0 0 0 0 6 8 2 0 0 0 0 16 14 2 0 0 0 0 M END > (758) 758 > (758) p-Cumyl phenol > (758) 599-64-4 > (758) DDT > (758) -2.109700311000000e+000 > (758) 4.120000000000000e+000 > (758) CC(C)(c1ccccc1)c2ccc(O)cc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0159 1.3217 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 2.0780 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 3.4958 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2368 3.4734 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 1.3983 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 2.1072 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 4.1754 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 4.1911 -0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 5.5778 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 6 2 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 4 8 2 0 0 0 0 M END > (779) 779 > (779) 1-Methoxy-4-[1-propenyl]benzene > (779) 4180-23-8 > (779) Other > (779) -3.189796825000000e+000 > (779) 3.390000000000000e+000 > (779) COc1ccc(C=CC)cc1 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.9072 1.6056 -0.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 -0.0027 -0.6380 Si 0 0 3 0 0 0 0 0 0 0 0 0 0.4675 2.3199 -0.1437 Si 0 0 3 0 0 0 0 0 0 0 0 0 -2.2590 -0.9089 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 1.5001 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -0.4555 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -0.4832 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 4.1264 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 2.1469 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 1.7324 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 0.6653 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -1.2333 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 -1.2602 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 0.0587 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9266 -1.9040 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -1.9307 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2877 1.1256 -2.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 -2.2497 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 0.2870 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 4 2 0 0 0 0 13 4 1 0 0 0 0 14 11 2 0 0 0 0 15 12 1 0 0 0 0 16 13 2 0 0 0 0 17 10 1 0 0 0 0 18 16 1 0 0 0 0 19 14 1 0 0 0 0 19 17 2 0 0 0 0 18 15 2 0 0 0 0 M END > (788) 788 > (788) 1,3-Diphenyltetramethyldisiloxane > (788) 56-33-7 > (788) Siloxane > (788) -3.125887072000000e+000 > (788) 7.200000000000000e+000 > (788) C[Si](C)(O[Si](C)(C)c1ccccc1)c2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 22 0 0 0 0 0 0 0 0999 V2000 0.0231 1.5371 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.0437 0.2986 Si 0 0 3 0 0 0 0 0 0 0 0 0 1.6420 1.7348 0.0168 Si 0 0 3 0 0 0 0 0 0 0 0 0 -2.0140 -0.2652 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 3.2894 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -1.7258 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 3.4720 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -1.0137 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -0.6580 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 1.8693 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 0.2713 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3406 2.9271 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 4.1896 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -2.2558 2.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -2.5343 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5543 4.3571 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -3.5954 2.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 -3.8743 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 3.0946 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -4.4054 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 3.8075 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 3 1 0 0 0 0 12 7 2 0 0 0 0 13 7 1 0 0 0 0 14 6 1 0 0 0 0 15 6 2 0 0 0 0 16 13 2 0 0 0 0 17 14 2 0 0 0 0 18 15 1 0 0 0 0 19 12 1 0 0 0 0 20 17 1 0 0 0 0 21 16 1 0 0 0 0 21 19 2 0 0 0 0 20 18 2 0 0 0 0 M END > (790) 790 > (790) 1,3-Dibenzyltetramethyldisiloxane > (790) 1833-27-8 > (790) Siloxane > (790) -1.000000000000000e+004 > (790) 8.180000000000000e+000 > (790) C[Si](C)(Cc1ccccc1)O[Si](C)(C)Cc2ccccc2 $$$$ BENZOPHENONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 15 0 0 0 0 0 0 0 0999 V2000 0.0502 1.4199 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 1.9502 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 2.2436 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -0.7607 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 -0.5531 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 3.2805 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 3.5718 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -2.0579 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 -0.1839 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 4.0893 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5358 -2.7585 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -0.8958 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 -2.1789 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 12 14 2 0 0 0 0 8 11 1 0 0 0 0 13 14 1 0 0 0 0 M END > (926) 926 > (926) Benzophenone > (926) 119-61-9 > (926) DDT > (926) -2.627046568000000e+000 > (926) 3.180000000000000e+000 > (926) 3.150000000000000e+000 > (926) O=C(c1ccccc1)c2ccccc2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 26 0 0 0 0 0 0 0 0999 V2000 -0.0185 1.3473 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -0.1579 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -0.8057 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.9082 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 1.2324 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -0.1148 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 -0.8305 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 0.1747 -3.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2243 1.9648 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 1.3056 -2.7021 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3235 4.1140 -1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 3.3540 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 3.4499 -2.7607 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6690 2.3867 -3.6512 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8011 1.9930 -4.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 3.3589 -4.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1218 4.3105 -3.7706 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7693 -0.8088 0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 0.9048 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 2.7618 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 4.8254 -3.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 5.4565 -4.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 2.8244 -4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 13 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 7 8 1 0 0 0 0 2 18 2 0 0 0 0 8 10 1 0 0 0 0 10 19 1 0 0 0 0 9 10 1 0 0 0 0 13 20 1 0 0 0 0 3 6 2 0 0 0 0 17 21 1 0 0 0 0 5 4 1 0 0 0 0 17 22 1 0 0 0 0 5 6 1 0 0 0 0 14 23 1 0 0 0 0 M END > (987) 987 > (987) R 1881 > (987) 965-93-5 > (987) Steroid > (987) 2.000000000000000e+000 > (987) 3.100000000000000e+000 > (987) CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C $$$$ 4-ANDROSTEN-17BETA-OL-3,11-DIONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 25 28 0 0 0 0 0 0 0 0999 V2000 0.4955 1.3228 -0.4280 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7832 -0.1707 -0.5604 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8322 2.0520 -0.1957 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4434 1.5849 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -0.3761 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -0.9858 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -0.6010 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 3.5076 0.0758 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7206 1.8918 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 3.0092 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 0.6743 1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 0.4090 -1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -1.1747 -2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -1.2296 -2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 3.5702 1.4409 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7291 4.4058 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -1.8728 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 5.0512 1.8073 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5289 2.7414 2.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 5.5885 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -2.9034 -3.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 5.2069 3.2257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 1.6864 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.6226 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 3.9146 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 14 17 1 0 0 0 0 18 20 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 8 25 1 0 0 0 0 M END > (989) 989 > (989) testosterone, 11-keto > (989) 564-35-2 > (989) Steroid > (989) 5.375067780000000e-001 > (989) 1.920000000000000e+000 > (989) CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C1CCC2O $$$$ METHYLTESTOSTERONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 25 28 0 0 1 0 0 0 0 0999 V2000 -0.0188 1.5340 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4231 2.0063 -0.0008 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7253 2.0374 1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -0.5117 -0.0365 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7675 -0.5482 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 1.5503 -1.3512 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6241 3.5242 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 1.5838 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 0.0721 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 -2.0146 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 0.0501 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 0.0423 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 2.3517 -1.4331 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1114 1.9390 -2.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 3.6598 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -0.6558 2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -2.7036 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 1.5762 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 2.6446 -2.7957 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 -2.1216 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -2.8252 2.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.8987 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -0.3618 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 1.5732 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 21 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 M END > (990) 990 > (990) METHYLTESTOSTERONE > (990) 58-18-4 > (990) Steroid > (990) 1.282776802000000e+000 > (990) 3.360000000000000e+000 > (990) 3.720000000000000e+000 > (990) CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C $$$$ CYPROTERONE ACETATE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 34 38 0 0 0 0 0 0 0 0999 V2000 0.1012 1.3645 0.2492 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1705 -0.1327 0.2792 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4855 2.0052 0.1880 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6728 2.0110 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 1.7475 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 -0.8932 1.2438 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7828 -0.7200 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 3.5016 -0.1122 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3662 1.3235 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 3.4611 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 1.3221 2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.0714 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 4.1157 -0.1028 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4046 4.1433 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 2.0279 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 4.2900 2.6721 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 -0.6293 2.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 3.4806 -1.2957 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7774 5.6065 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 4.3786 -1.4445 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6156 3.5602 -2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 5.7752 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 3.8868 -0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 4.4441 -2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 4.5921 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0191 3.3755 -3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 5.3530 -3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 4.1430 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 5.5872 -1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 -0.6175 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 1.8947 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -1.8828 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 3.6176 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 3.9030 0.8385 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 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 2 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 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 6 7 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 20 22 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 6 32 1 0 0 0 0 8 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > (992) 992 > (992) cyproterone acetate > (992) 427-51-0 > (992) Steroid > (992) -3.192831900000000e-001 > (992) 4.180000000000000e+000 > (992) CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(C)=O $$$$ LINURON -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3833 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 1.8581 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1854 2.1019 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 0.1979 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 1.1468 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 3.4462 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.5069 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 -0.0388 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 1.7391 -1.6266 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 4.1298 -0.2012 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1075 4.0423 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 -0.9309 -0.0295 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 3.4356 -0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 5.5911 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 3.1365 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 8 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 7 8 2 0 0 0 0 M END > (994) 994 > (994) linuron > (994) 330-55-2 > (994) Flutamide > (994) -2.253465905000000e+000 > (994) 3.200000000000000e+000 > (994) 2.910000000000000e+000 > (994) CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 $$$$ PROCYMIDONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 0.0471 1.5358 0.0304 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0639 -0.0017 -0.0179 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3096 0.6724 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3526 1.8758 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 2.4711 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 -0.3688 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -0.7972 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.7468 2.1079 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4016 2.9934 1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7263 -1.4947 1.7755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 0.7339 3.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 0.8184 3.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1031 0.6310 4.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 0.8055 5.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5055 0.6185 5.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8498 0.7086 6.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 0.9117 5.4938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 0.4893 7.0484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 15 16 1 0 0 0 0 M END > (995) 995 > (995) procymidone > (995) 32809-16-8 > (995) Pesticide > (995) -2.610013229000000e+000 > (995) 3.080000000000000e+000 > (995) 2.590000000000000e+000 > (995) CC12CC1(C)C(=O)N(C2=O)c3cc(Cl)cc(Cl)c3 $$$$ 17-ALPHA-HYDROXY-6-ALPHA-METHYLPREGN-4-ENE-3,20-DIONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 28 31 0 0 1 0 0 0 0 0999 V2000 0.1318 1.5916 -0.0205 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0808 0.0749 -0.0439 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6097 2.0037 0.0462 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4865 2.1503 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.4187 1.3132 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3224 -0.5416 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 3.5314 0.1309 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3141 1.3885 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 3.6792 -1.2382 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2391 -1.8868 1.3523 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1408 -0.1379 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 0.3396 2.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.9671 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 4.1573 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 3.9367 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 3.9721 1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 4.2502 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -2.3220 2.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -2.7005 0.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 5.1323 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 5.4186 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.7966 3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 -2.2904 3.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 5.6588 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 6.2548 -2.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3996 1.9686 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 -0.3132 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 1.6653 -0.8592 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 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 7 15 1 0 0 0 0 7 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 14 20 2 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 20 24 1 0 0 0 0 24 25 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 21 24 1 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 M END > (996) 996 > (996) 6a-Methyl-17a-hydroxy-progesterone > (996) 520-85-4 > (996) Steroid > (996) -4.134703440000000e-001 > (996) 3.500000000000000e+000 > (996) CC1CC2C(CCC3(C)C2CCC3(O)C(C)=O)C4(C)CCC(=O)C=C14 $$$$ PREGNENOLONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 26 29 0 0 1 0 0 0 0 0999 V2000 -0.0743 1.6909 -0.0961 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0262 0.1608 -0.0289 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3105 2.3134 -0.1578 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9018 2.1536 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -0.3902 0.0046 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7531 -0.2142 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 1.5891 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 3.7797 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 2.2861 -1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 1.4853 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 -0.0139 -1.3450 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5051 -1.9182 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 0.4744 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7119 2.1985 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 4.3877 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 -0.8875 -1.3716 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1332 -0.3879 -2.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 -2.1518 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 3.6630 1.2179 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6505 -1.2635 -2.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 4.2900 1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -0.3335 -3.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -2.3101 -3.2487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 2.0428 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -0.2209 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 0.0388 0.8387 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 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 5 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 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 7 13 2 0 0 0 0 10 11 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 5 26 1 0 0 0 0 M END > (1000) 1000 > (1000) pregnenolone > (1000) 145-13-1 > (1000) Steroid > (1000) -1.000000000000000e+004 > (1000) 4.220000000000000e+000 > (1000) 3.890000000000000e+000 > (1000) CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C $$$$ 17ALPHA-HYDROXYPROGESTERONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 26 29 0 0 1 0 0 0 0 0999 V2000 -0.0185 1.5134 0.0104 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4395 1.9959 -0.0010 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7258 2.0284 -1.2466 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6634 -0.4564 1.3317 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3675 -0.6865 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 3.5275 0.0666 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2327 1.4274 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 3.5560 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 1.5971 -2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -0.1051 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3261 -1.9421 1.4029 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0270 0.2848 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -2.0927 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 4.1041 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 4.0022 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 -2.7666 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -2.3528 2.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 5.0925 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 5.4877 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 5.6846 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 6.3000 -2.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5233 1.8741 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -0.3723 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 1.6726 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 3.8294 1.0282 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 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 5 11 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 7 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 12 14 1 0 0 0 0 20 21 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 7 26 1 0 0 0 0 M END > (1002) 1002 > (1002) Mibolerone > (1002) 3704-09-4 > (1002) Steroid > (1002) 2.269412840000000e+000 > (1002) 3.190000000000000e+000 > (1002) 3.690000000000000e+000 > (1002) CC1CC2=CC(=O)CCC2C3CCC4(C)C(CCC4(C)O)C13 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 20 23 0 0 0 0 0 0 0 0999 V2000 -0.0188 1.5383 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0315 -0.0034 0.0215 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7082 0.4456 1.7872 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6800 -0.5588 1.2458 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6454 -0.2613 2.7628 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3727 2.1261 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.1617 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 -0.3569 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2234 -1.0017 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 1.8096 -1.2635 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7602 -0.7695 3.9140 C 0 0 3 0 0 0 0 0 0 0 0 0 0.6670 -1.7099 3.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 0.5997 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 2.1023 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -1.3934 2.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 0.7597 3.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 3.0173 -1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.4369 4.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.1345 4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.4056 5.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 1 1 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 10 1 0 0 0 0 18 11 1 0 0 0 0 19 16 1 0 0 0 0 20 19 1 0 0 0 0 8 13 1 0 0 0 0 4 3 1 0 0 0 0 11 12 1 0 0 0 0 20 18 1 0 0 0 0 M END > (1053) 1053 > (1053) 5ALPHA-ANDROSTAN-17BETA-OL > (1053) 1225-43-0 > (1053) steroid > (1053) 1.445504099000000e+000 > (1053) 5.120000000000000e+000 > (1053) CC12CCC3C(CCC4CCCCC34C)C1CCC2O $$$$ ANDROST-4-ENE-3-BETA,17-BETA-DIYL DIACETATE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 23 26 0 0 1 0 0 0 0 0999 V2000 -0.0188 1.5324 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4236 2.0019 -0.0008 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7270 2.0171 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.5267 0.0065 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7514 -0.5477 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 1.5462 -1.3541 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6289 3.5193 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 1.4916 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -0.0380 1.2682 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4214 -2.0566 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -0.0074 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 0.0375 -1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 2.3429 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 1.9429 -2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0598 3.6511 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 -0.5619 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 -2.5805 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -2.0918 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 1.8986 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5072 -0.3547 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 1.5656 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 -0.4067 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 17 19 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > (1366) 1366 > (1366) 5ALPHA-ANDROSTANE > (1366) 438-22-2 > (1366) steroid > (1366) -3.315876941000000e+000 > (1366) 6.650000000000000e+000 > (1366) CC12CCCC1C3CCC4CCCCC4(C)C3CC2 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 0.6680 1.4613 -0.1434 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3620 -2.4231 1.5555 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4757 -0.0487 -0.1009 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4723 -2.2260 0.4892 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7492 -0.7344 0.4028 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1568 1.8026 -0.0444 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4078 -3.8949 1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -1.8872 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.3738 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 2.1738 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -3.0709 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 -0.4936 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 0.9522 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -4.3220 1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 3.2973 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -4.5976 2.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 3.6864 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 4.0643 0.7976 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1276 1.9912 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -1.6358 2.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 3.7458 2.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 12 13 1 0 0 0 0 13 6 1 0 0 0 0 14 11 1 0 0 0 0 15 6 1 0 0 0 0 16 7 2 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 18 1 0 0 0 0 18 15 1 0 0 0 0 12 5 1 0 0 0 0 2 4 1 0 0 0 0 14 7 1 0 0 0 0 M END > (1445) 1445 > (1445) Androsterone (5a-Androstan-3a-ol-17-one) > (1445) 53-41-8 > (1445) Steroid > (1445) -2.120558239000000e+000 > (1445) 3.690000000000000e+000 > (1445) 3.070000000000000e+000 > (1445) CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5020 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5333 2.9923 -1.7428 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 2.0175 -0.0007 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6934 1.6816 -0.9286 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3142 1.0568 -0.7946 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9678 3.3435 -2.1262 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9817 -0.7069 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 3.9775 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 3.4263 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 2.0146 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.2961 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 0.8983 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 4.1800 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5146 5.0741 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 -0.6999 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -0.0427 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 1.9874 -2.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 5.1829 -2.5918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -0.7022 -1.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 1.4636 -1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 1.9979 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 2.7518 -3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1408 5.9424 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1772 6.8659 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 10 1 0 0 0 0 10 4 1 0 0 0 0 11 1 1 0 0 0 0 12 16 1 0 0 0 0 13 5 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 16 3 1 0 0 0 0 17 21 1 0 0 0 0 18 13 1 0 0 0 0 19 15 2 0 0 0 0 20 17 2 0 0 0 0 21 11 1 0 0 0 0 22 1 1 0 0 0 0 23 2 1 0 0 0 0 24 15 1 0 0 0 0 25 24 1 0 0 0 0 17 8 1 0 0 0 0 12 6 1 0 0 0 0 2 5 1 0 0 0 0 18 7 1 0 0 0 0 M END > (1504) 1504 > (1504) TESTOSTERONE PROPIONATE > (1504) 57-85-2 > (1504) Steroid > (1504) -7.918568170000000e-001 > (1504) 4.770000000000000e+000 > (1504) CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 26 28 0 0 0 0 0 0 0 0999 V2000 0.5289 2.0351 1.9697 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1992 0.7120 2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 2.2008 1.4811 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0970 2.0181 -0.4969 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6006 0.8668 1.1391 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0490 0.5930 3.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 2.2506 -0.9109 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1168 -0.4702 2.6036 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0552 1.0976 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 -0.0283 2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 2.4504 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 3.0038 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 3.1256 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 3.8262 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 0.9226 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 3.3578 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 1.8102 2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 3.9398 -1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 0.4202 -0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 2.3089 3.8394 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 2.4007 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.0529 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 1.3668 -1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 -1.1694 3.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9549 4.6080 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1641 0.2215 -2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 16 1 0 0 0 0 5 3 1 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 5 1 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 7 1 0 0 0 0 13 3 1 0 0 0 0 14 12 1 0 0 0 0 15 7 1 0 0 0 0 16 13 1 0 0 0 0 17 21 1 0 0 0 0 18 14 2 0 0 0 0 19 15 2 0 0 0 0 20 17 2 0 0 0 0 21 11 1 0 0 0 0 22 1 1 0 0 0 0 23 4 1 0 0 0 0 24 8 1 0 0 0 0 25 14 1 0 0 0 0 26 15 1 0 0 0 0 17 6 1 0 0 0 0 5 10 1 0 0 0 0 9 4 1 0 0 0 0 M END > (1706) 1706 > (1706) 6.alpha.-Methyl-17.alpha.-acetoxyprogesterone > (1706) 71-58-9 > (1706) Steroid > (1706) 9.366684310000000e-001 > (1706) 4.010000000000000e+000 > (1706) CC1CC2CC(C)(CCC2C3(C)CCC(=O)C=C13)C(OC(C)=O)C(C)=O $$$$ DIBUTYL ADIPATE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 17 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 2.1897 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 2.0926 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5336 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 3.6415 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.0635 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 4.1711 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -2.5931 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 5.7009 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -4.0999 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 6.2305 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -4.7868 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -4.6897 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -6.2386 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 -6.7682 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 -8.2981 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8110 -8.8276 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (2054) 2054 > (2054) Dibutyl adipate > (2054) 105-99-7 > (2054) NoRing > (2054) -2.730587160000000e+000 > (2054) 4.330000000000000e+000 > (2054) CCCCOC(=O)CCCCC(=O)OCCCC $$$$ DIISOBUTYL ADIPATE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 17 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.1093 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 1.9279 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -0.7471 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 3.6095 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -2.2474 -0.0010 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2931 4.3925 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 -2.6127 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 -3.0303 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 5.8928 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 6.6639 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 8.0061 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 6.0741 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 8.7491 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 10.2494 0.0168 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4219 10.6014 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 11.0324 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > (2066) 2066 > (2066) Di-i-butyl adipate > (2066) 141-04-8 > (2066) NoRing > (2066) -2.835322510000000e+000 > (2066) 4.190000000000000e+000 > (2066) CC(C)COC(=O)CCCCC(=O)OCC(C)C $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 22 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3548 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 2.0660 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 2.0331 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 3.4147 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 3.4470 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 4.1209 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 -2.4694 1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -4.0413 3.5096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -0.4357 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 -3.8946 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -4.5009 2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -1.9648 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 5.6278 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 6.1309 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 9.6936 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1162 10.1967 4.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 11.7266 4.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 12.2296 5.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 13.7595 5.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 7.6607 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 8.1638 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 3 5 1 0 0 0 0 17 18 1 0 0 0 0 5 7 2 0 0 0 0 18 19 1 0 0 0 0 7 14 1 0 0 0 0 19 20 1 0 0 0 0 6 2 2 0 0 0 0 1 4 1 0 0 0 0 14 15 1 0 0 0 0 4 10 1 0 0 0 0 10 13 1 0 0 0 0 15 21 1 0 0 0 0 13 8 1 0 0 0 0 2 1 1 0 0 0 0 8 11 1 0 0 0 0 21 22 1 0 0 0 0 11 12 1 0 0 0 0 7 6 1 0 0 0 0 12 9 1 0 0 0 0 22 16 1 0 0 0 0 1 3 2 0 0 0 0 M END > (2153) 2153 > (2153) Igepal CO-210 > (2153) Phenol > (2153) -1.780274944000000e+000 > (2153) 5.300000000000000e+000 > (2153) CCCCCCCCCc1ccc(OCCOCCO)cc1 $$$$ 3-OXO-5ALPHA-ANDROSTAN-17BETA-YL BENZOATE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 33 37 0 0 1 0 0 0 0 0999 V2000 -0.0188 1.5316 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4236 2.0013 -0.0008 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7237 2.0107 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.5357 0.0080 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7524 -0.5486 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 1.5454 -1.3539 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6296 3.5186 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 1.4905 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -0.0401 1.2591 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3892 -2.0666 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -0.0399 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 0.0366 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 2.3418 -1.4371 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1057 1.9424 -2.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 3.6496 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 -0.5311 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -2.6226 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 2.6424 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -2.0330 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 2.7698 -3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -2.7420 1.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 3.0755 -4.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 2.6333 -2.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 3.2083 -5.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 3.2274 -5.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 3.4934 -6.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 3.5123 -6.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 3.6473 -7.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 1.9014 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -0.3534 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 1.5647 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 -0.4236 2.1481 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 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 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 7 15 1 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 14 16 1 0 0 0 0 18 20 1 0 0 0 0 28 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 10 33 1 0 0 0 0 M END > (2179) 2179 > (2179) Dihydrotestosterone benzoate > (2179) 1057-07-4 > (2179) Steroid > (2179) 7.192343599999999e-002 > (2179) 5.530000000000000e+000 > (2179) CC12CCC(=O)CC1CCC3C4CCC(OC(=O)c5ccccc5)C4(C)CCC23 $$$$ TRENBOLONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 22 25 0 0 1 0 0 0 0 0999 V2000 -0.0185 1.5120 0.0104 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4714 1.9588 -0.0015 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5456 2.1828 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -0.4366 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4125 -0.5780 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 1.5927 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 3.4411 -0.3417 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2196 1.2272 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 3.5883 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -1.6448 1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 0.4264 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -2.1060 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 3.8457 -1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -2.4797 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -2.0947 2.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -3.6306 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 -2.9145 3.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -3.9432 3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -5.0485 3.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 1.8870 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -0.3577 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 13 15 1 0 0 0 0 18 19 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 M END > (2180) 2180 > (2180) TRENBOLONE > (2180) 10161-33-8 > (2180) steroid > (2180) 2.047564091000000e+000 > (2180) 2.650000000000000e+000 > (2180) CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O $$$$ LEVONORGESTEROL -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0192 1.3803 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.0010 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 2.0775 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 2.0688 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -0.6761 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 1.3989 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 1.4721 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.0213 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 2.1627 0.4225 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2582 0.3794 1.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 -0.6462 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 2.4138 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 1.3358 1.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 0.3324 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -0.3563 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 6 8 2 0 0 0 0 M END > (2185) 2185 > (2185) p-Lactophenetide > (2185) 539-08-2 > (2185) flutamide > (2185) -1.000000000000000e+004 > (2185) 6.200000000000000e-001 > (2185) CCOc1ccc(NC(=O)C(C)O)cc1 $$$$ BENZYLPHTHALIMIDE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4052 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.8290 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 2.0779 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.3891 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -0.7094 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.7303 -0.0148 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7954 2.9770 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 1.3591 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.5258 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0231 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.7503 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 0.7500 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -0.4470 2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 1.9472 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.4472 3.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 1.9469 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 0.7495 3.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 17 18 1 0 0 0 0 M END > (2190) 2190 > (2190) BENZYLPHTHALIMIDE > (2190) 2142-01-0 > (2190) indole > (2190) -3.120558239000000e+000 > (2190) 3.220000000000000e+000 > (2190) O=C1N(Cc2ccccc2)C(=O)c3ccccc13 $$$$ 2-(4-HYDROXY-BENZYL)-ISOINDOLE-1,3-DIONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4052 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.8290 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 2.0779 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.3891 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -0.7094 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.7303 -0.0148 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7954 2.9770 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 1.3591 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.5258 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0231 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.7503 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 0.7500 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 -0.4479 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 1.9481 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 -0.4508 3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 1.9506 3.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.7495 3.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5723 0.7493 5.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 17 18 1 0 0 0 0 M END > (2193) 2193 > (2193) 2-(4-HYDROXY-BENZYL)-ISOINDOLE-1,3-DIONE > (2193) 24124-24-1 > (2193) indole > (2193) -2.756141264000000e+000 > (2193) 2.740000000000000e+000 > (2193) Oc1ccc(CN2C(=O)c3ccccc3C2=O)cc1 $$$$ 2-(4-NITRO-BENZYL)-ISOINDOLE-1,3-DIONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4052 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.8290 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 2.0779 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 -0.3891 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 -0.7094 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 0.7303 -0.0148 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7954 2.9770 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 1.3591 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.5258 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0231 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 0.7503 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 0.7500 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 -0.4470 2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 1.9472 2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -0.4472 3.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 1.9469 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 0.7495 3.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6105 0.7492 5.3744 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8045 1.8038 5.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 -0.3056 5.9411 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 5 7 1 0 0 0 0 9 11 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > (2194) 2194 > (2194) 2-(4-NITRO-BENZYL)-ISOINDOLE-1,3-DIONE > (2194) 62133-07-7 > (2194) indole > (2194) -2.464926251000000e+000 > (2194) 3.030000000000000e+000 > (2194) [O-][N+](=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 $$$$ 4'-CHLOROACETOACETANILIDE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0158 1.3954 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 2.0688 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 2.1128 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.6943 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 3.4495 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 3.4938 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -2.1973 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2108 -0.1057 0.1245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 4.1623 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5305 -2.7203 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 5.8980 0.0817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 -4.2023 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -1.9518 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 7 10 2 0 0 0 0 M END > (2197) 2197 > (2197) 4'-CHLOROACETOACETANILIDE > (2197) 101-92-8 > (2197) flutamide > (2197) -3.464926251000000e+000 > (2197) 1.650000000000000e+000 > (2197) CC(=O)CC(=O)Nc1ccc(Cl)cc1 $$$$ 2,6-DIHYDROXYANTHRAQUINONE -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0170 1.4042 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 2.1522 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 2.0806 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.7194 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -0.7099 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5118 1.4383 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 3.3402 0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 1.3681 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 0.0296 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -1.9093 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.0207 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 2.1452 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -0.6453 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -0.7091 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8405 1.4570 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8563 0.0686 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 2.1465 -1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 7 10 1 0 0 0 0 9 12 1 0 0 0 0 16 17 2 0 0 0 0 M END > (2209) 2209 > (2209) 2,6-DIHYDROXYANTHRAQUINONE > (2209) 84-60-6 > (2209) quinone > (2209) -1.000000000000000e+004 > (2209) 2.380000000000000e+000 > (2209) Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 $$$$ FENPICIONIL -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4786 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 2.3794 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 2.2791 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -0.7013 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -0.7063 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 3.6495 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 1.9999 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 3.5787 0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -2.0837 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 0.1644 2.3386 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -2.0861 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 1.6989 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -2.7740 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -2.9548 2.3101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 3 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 7 9 1 0 0 0 0 12 14 1 0 0 0 0 M END > (2210) 2210 > (2210) FENPICIONIL > (2210) 74738-17-3 > (2210) Other > (2210) -1.608272567000000e+000 > (2210) 3.860000000000000e+000 > (2210) 3.480000000000000e+000 > (2210) Clc1cccc(c1Cl)-c2c[nH]cc2C#N $$$$ -ISIS- 08260408583D 33 37 0 0 0 0 0 0 0 0999 V2000 -2.3667 1.0083 -0.9125 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7208 -0.3708 -0.8375 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0583 -2.4833 -1.7083 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7958 -3.7667 -1.3167 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2375 -0.0917 -1.2000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5500 -1.3333 -0.8208 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2292 2.0125 -0.5458 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2750 -3.5333 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 1.3167 -2.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -2.7000 -1.5625 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2333 -1.4042 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 2.6958 -2.4500 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0542 2.8125 -1.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -4.9167 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 1.1583 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 1.1333 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -4.3125 -2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -1.0958 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -5.7042 -2.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -5.4625 -2.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -2.3333 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -2.1833 -3.0458 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 1.5917 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 -6.2000 -3.4292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -0.9083 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -3.1625 -0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -4.0833 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9125 0.6833 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 3.6250 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 3.0167 -3.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 1.0083 0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.1125 -2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -1.5750 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 11 1 0 0 0 0 11 2 1 0 0 0 0 12 9 1 0 0 0 0 13 7 1 0 0 0 0 14 4 1 0 0 0 0 15 7 1 0 0 0 0 16 1 1 0 0 0 0 17 8 2 0 0 0 0 18 6 1 0 0 0 0 19 14 2 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 3 1 0 0 0 0 23 16 2 0 0 0 0 24 20 2 0 0 0 0 25 2 1 0 0 0 0 26 10 1 0 0 0 0 27 4 1 0 0 0 0 28 16 1 0 0 0 0 29 12 1 0 0 0 0 30 12 1 0 0 0 0 31 28 1 0 0 0 0 32 5 1 0 0 0 0 33 6 1 0 0 0 0 12 13 1 0 0 0 0 15 5 1 0 0 0 0 3 6 1 0 0 0 0 8 21 1 0 0 0 0 20 17 1 0 0 0 0 M END > (2229) 2229 > (2229) TRIAMCINOLONE ACETONIDE > (2229) 76-25-5 > (2229) Steroid > (2229) -5.000000000000000e+003 > (2229) 2.530000000000000e+000 > (2229) 2.690000000000000e+000 > (2229) CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 26 29 0 0 0 0 0 0 0 0999 V2000 0.8208 3.8875 1.5292 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0625 1.5333 -0.0417 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4958 2.0875 -0.0167 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1167 0.0042 -0.0750 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3917 3.5917 0.1125 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7042 2.0208 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 3.5000 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.4417 -1.3417 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1125 5.3417 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 1.6792 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 -0.5417 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 4.3292 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 1.2500 1.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -1.9708 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 0.1500 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 5.6417 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -2.5625 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 6.1208 2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -3.3958 -1.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -2.0750 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5708 3.0583 2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -0.5042 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 1.8875 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 1.6792 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 -0.1125 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 4.0000 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 1 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 6 2 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 16 9 1 0 0 0 0 17 20 1 0 0 0 0 18 9 2 0 0 0 0 19 17 2 0 0 0 0 20 11 1 0 0 0 0 21 1 1 0 0 0 0 22 4 1 0 0 0 0 23 2 1 0 0 0 0 24 3 1 0 0 0 0 25 8 1 0 0 0 0 26 5 1 0 0 0 0 16 12 1 0 0 0 0 3 2 1 0 0 0 0 15 8 1 0 0 0 0 17 14 1 0 0 0 0 M END > (2230) 2230 > (2230) 5ALPHA-ANDROSTANE-3,11,17-TRIONE > (2230) 1482-70-8 > (2230) Steroid > (2230) -1.643436984000000e+000 > (2230) 1.210000000000000e+000 > (2230) CC12CCC(=O)CC1CCC3C4CCC(=O)C4(C)CC(=O)C23 $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 29 32 0 0 0 0 0 0 0 0999 V2000 2.4000 2.1750 0.5833 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7083 -1.8125 1.9000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2917 3.6583 0.2583 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9208 0.2000 0.6458 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9208 1.7167 0.6708 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6375 -0.2833 1.9167 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3250 -2.3708 1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 1.8208 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 0.2875 2.0167 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4125 -2.3208 3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1917 -3.2875 2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 4.0958 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 3.8083 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 2.4042 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -0.3208 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -3.2292 3.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -3.7958 3.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 -1.8500 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 4.1333 -1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -4.6583 4.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 4.4208 1.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 1.4417 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.2625 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -2.2250 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 4.4833 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7000 4.8583 -0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 2.0833 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -0.1542 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.0417 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 9 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 2 1 0 0 0 0 11 7 2 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 5 1 0 0 0 0 15 4 1 0 0 0 0 16 10 2 0 0 0 0 17 16 1 0 0 0 0 18 15 1 0 0 0 0 19 12 2 0 0 0 0 20 17 2 0 0 0 0 21 3 1 0 0 0 0 22 1 1 0 0 0 0 23 9 1 0 0 0 0 24 2 1 0 0 0 0 25 12 1 0 0 0 0 26 25 1 0 0 0 0 27 5 1 0 0 0 0 28 4 1 0 0 0 0 29 6 1 0 0 0 0 13 14 1 0 0 0 0 6 4 1 0 0 0 0 7 18 1 0 0 0 0 17 11 1 0 0 0 0 M END > (2231) 2231 > (2231) PREDNISOLONE > (2231) 50-24-8 > (2231) Steroid > (2231) -1.000000000000000e+004 > (2231) 1.620000000000000e+000 > (2231) 1.400000000000000e+000 > (2231) CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO $$$$ -ISIS- 08260408583D Corina evaluation copy 2.3 003 01.09.1998 32 36 0 0 0 0 0 0 0 0999 V2000 0.7292 -4.1083 -0.8583 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1208 -4.5000 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5042 -2.6167 -1.1333 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3292 -0.3333 -0.7292 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0208 1.5125 0.0083 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6250 -1.8000 -0.4667 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9667 -2.1792 -1.0958 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7375 2.0625 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -5.5708 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -3.6417 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.9542 -2.8875 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -0.7042 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -2.2125 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 3.2500 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 0.6625 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -4.9125 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 -2.3042 -3.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -6.4542 -2.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 2.0625 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 4.0917 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2708 -2.7000 -3.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -7.1958 -3.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 3.3708 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -6.3875 -1.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5833 -4.3417 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -0.5292 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -2.1167 -5.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -0.1542 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -1.9917 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5375 -2.4500 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 13 1 0 0 0 0 4 1 1 0 0 0 0 5 7 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 11 1 0 0 0 0 9 6 1 0 0 0 0 10 2 2 0 0 0 0 11 2 1 0 0 0 0 12 8 1 0 0 0 0 13 14 1 0 0 0 0 14 4 1 0 0 0 0 15 9 1 0 0 0 0 16 5 1 0 0 0 0 17 1 1 0 0 0 0 18 12 1 0 0 0 0 19 16 1 0 0 0 0 20 26 1 0 0 0 0 21 6 1 0 0 0 0 22 15 2 0 0 0 0 23 18 2 0 0 0 0 24 20 2 0 0 0 0 25 21 1 0 0 0 0 26 17 1 0 0 0 0 27 1 1 0 0 0 0 28 3 1 0 0 0 0 29 18 1 0 0 0 0 30 5 1 0 0 0 0 31 7 1 0 0 0 0 32 4 1 0 0 0 0 20 10 1 0 0 0 0 8 7 1 0 0 0 0 5 3 1 0 0 0 0 19 6 1 0 0 0 0 25 15 1 0 0 0 0 M END > (2232) 2232 > (2232) SPIRONOLACTONE > (2232) 52-01-7 > (2232) Steroid > (2232) -3.487937870000000e-001 > (2232) 2.260000000000000e+000 > (2232) 3.560000000000000e+000 > (2232) CC(=O)SC1CC2=CC(=O)CCC2(C)C3CCC4(C)C(CCC45CCC(=O)O5)C13 $$$$ -ISIS- 08260408583D 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0250 1.8667 0.0083 Si 0 0 3 0 0 0 0 0 0 0 0 0 -0.1667 0.1208 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 2.2875 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 2.0042 -1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 2.9000 1.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -0.1167 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 -0.9375 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 3.1875 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 1.7000 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 2.2708 -1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 1.8458 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -1.4083 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -2.2292 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 3.5000 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 2.0125 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 2.3750 -2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 1.9458 -4.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.4667 1.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4375 2.9125 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 2.2083 -4.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 11 4 1 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 8 1 0 0 0 0 15 9 2 0 0 0 0 16 10 1 0 0 0 0 17 11 2 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 20 16 2 0 0 0 0 19 14 2 0 0 0 0 18 12 2 0 0 0 0 M END > (2233) 2233 > (2233) TRIPHENYLSILANOL > (2233) 791-31-1 > (2233) Siloxane > (2233) -2.050922311000000e+000 > (2233) 4.790000000000000e+000 > (2233) O[Si](c1ccccc1)(c2ccccc2)c3ccccc3 $$$$ -ISIS- 08260408583D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0208 1.4000 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 2.1250 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.5042 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 3.4708 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -0.7000 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.6708 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 4.1792 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.4250 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 0.0375 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 7 2 0 0 0 0 11 10 1 0 0 0 0 11 8 2 0 0 0 0 M END > (2234) 2234 > (2234) METHYL SALICYLATE > (2234) 119-36-8 > (2234) Other > (2234) -1.000000000000000e+004 > (2234) 2.550000000000000e+000 > (2234) 2.600000000000000e+000 > (2234) COC(=O)c1ccccc1O $$$$ -ISIS- 08260408583D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0208 1.3833 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 3.8250 0.0083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 -0.7000 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 0.0333 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 1.4167 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.6792 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 7 1 0 0 0 0 7 2 2 0 0 0 0 8 3 1 0 0 0 0 6 8 2 0 0 0 0 M END > (2235) 2235 > (2235) 3-CHLOROPHENOL > (2235) 108-43-0 > (2235) Phenol > (2235) -3.171114612000000e+000 > (2235) 2.500000000000000e+000 > (2235) 2.160000000000000e+000 > (2235) Oc1cccc(Cl)c1 $$$$ -ISIS- 08260408583D 18 17 0 0 0 0 0 0 0 0999 V2000 4.2208 6.1625 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 5.3917 -0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 7.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 5.6417 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6583 -8.2417 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 -6.7083 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -2.5917 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -4.1208 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -4.6500 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5333 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 3.5875 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 -6.1792 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -2.0625 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.5292 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0917 -8.7708 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 8 1 0 0 0 0 11 14 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 5 1 0 0 0 0 15 12 1 0 0 0 0 16 13 1 0 0 0 0 17 11 1 0 0 0 0 18 6 1 0 0 0 0 M END > (2236) 2236 > (2236) PALMITIC ACID > (2236) 57-10-3 > (2236) NoRing > (2236) -1.000000000000000e+004 > (2236) 7.170000000000000e+000 > (2236) 6.960000000000000e+000 > (2236) CCCCCCCCCCCCCCCC(O)=O $$$$ -ISIS- 08260408583D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.0375 1.5917 -0.0375 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.2875 0.0917 0.1167 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6917 -0.1500 0.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 3.5083 -1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7042 2.0875 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.8542 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.4042 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -1.9042 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.0750 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.4000 2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 M END > (2237) 2237 > (2237) 2-ETHYL-1,3-HEXANEDIOL > (2237) 94-96-2 > (2237) NoRing > (2237) -1.000000000000000e+004 > (2237) 1.600000000000000e+000 > (2237) CCCC(O)C(CC)CO $$$$ -ISIS- 08260408583D 9 8 0 0 0 0 0 0 0 0999 V2000 1.3917 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.8042 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 2.0000 -1.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.5292 0.0083 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -2.5917 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -2.0625 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5333 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -4.1208 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 M END > (2238) 2238 > (2238) 1-OCTEN-3-OL > (2238) 3391-86-4 > (2238) NoRing > (2238) -1.000000000000000e+004 > (2238) 2.600000000000000e+000 > (2238) CCCCCC(O)C=C $$$$ -ISIS- 08260408583D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0208 1.4000 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 2.1250 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.5042 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 3.4708 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -0.7000 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -0.6708 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.4250 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 0.0375 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 9 1 0 0 0 0 10 8 2 0 0 0 0 M END > (2239) 2239 > (2239) SALICYLAMIDE > (2239) 65-45-2 > (2239) Other > (2239) -1.000000000000000e+004 > (2239) 1.280000000000000e+000 > (2239) 1.030000000000000e+000 > (2239) NC(=O)c1ccccc1O $$$$ -ISIS- 08260408583D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 -3.9000 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 5.5208 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 -1.9708 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.4417 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 -2.4333 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.4667 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 3.5250 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 10 9 1 0 0 0 0 M END > (2240) 2240 > (2240) SPERMIDINE > (2240) 124-20-9 > (2240) NoRing > (2240) -1.000000000000000e+004 > (2240) -6.600000000000000e-001 > (2240) NCCCCNCCCN $$$$ -ISIS- 08260408583D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.7125 2.0000 -1.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3958 3.4875 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.5292 0.0083 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4167 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8292 -4.1208 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -2.5917 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 -0.5333 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 -2.0625 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -4.6500 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 M END > (2241) 2241 > (2241) 1,2-OCTANEDIOL > (2241) 1117-86-8 > (2241) NoRing > (2241) -1.000000000000000e+004 > (2241) 1.670000000000000e+000 > (2241) CCCCCCC(O)CO $$$$ -ISIS- 08260408583D 17 17 0 0 0 0 0 0 0 0999 V2000 3.6875 -0.6792 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.0375 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -1.8917 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.4375 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.6750 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 0.0125 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 1.3875 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 2.0500 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 3.4458 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 4.2458 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 8.8500 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 8.0417 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 5.7417 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 6.5458 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 10.3417 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 5 1 0 0 0 0 9 4 2 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 8 7 2 0 0 0 0 M END > (2242) 2242 > (2242) P-HEPTYLOXYBENZOIC ACID > (2242) 15872-42-1 > (2242) Other > (2242) -2.743552137000000e+000 > (2242) 4.900000000000000e+000 > (2242) CCCCCCCOc1ccc(cc1)C(O)=O $$$$ -ISIS- 08260408583D 25 28 0 0 0 0 0 0 0 0999 V2000 -0.0208 1.5042 0.0083 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3958 3.5625 0.0042 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7792 3.5417 -1.2167 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4167 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 2.0125 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 4.0667 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 4.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 4.0375 -2.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -0.6792 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 -0.7042 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 -2.7667 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5625 -2.0875 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 -2.0583 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 -4.1250 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 3.7667 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 4.8167 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 3.7250 -3.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 4.8792 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 5.3542 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 4.2375 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 5.2750 -3.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 4.1792 -4.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 5.0375 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 4.9500 -4.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 14 2 0 0 0 0 13 11 2 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 8 2 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 8 1 0 0 0 0 20 19 2 0 0 0 0 21 16 1 0 0 0 0 22 17 1 0 0 0 0 23 18 2 0 0 0 0 24 21 2 0 0 0 0 25 23 1 0 0 0 0 6 2 1 0 0 0 0 12 13 1 0 0 0 0 25 22 2 0 0 0 0 24 20 1 0 0 0 0 M END > (2243) 2243 > (2243) 4-(3,5-DIPHENYLCYCLOHEXYL)PHENOL > (2243) 33330-65-3 > (2243) Phenol > (2243) -2.274028064000000e+000 > (2243) 7.600000000000000e+000 > (2243) Oc1ccc(cc1)C2CC(CC(C2)c3ccccc3)c4ccccc4 $$$$ -ISIS- 08260408583D 24 27 0 0 0 0 0 0 0 0999 V2000 1.4167 2.0583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0208 1.5333 0.0083 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4417 -0.4708 0.0042 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1500 1.5542 1.2417 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0708 0.0000 -1.3292 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4042 3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 2.0917 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.5000 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 1.5083 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 0.0250 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 2.0792 1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 4.1083 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 3.6083 1.2375 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1333 1.5500 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -0.7958 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.9875 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 4.0958 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.3875 -2.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0875 -2.1125 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 1.8750 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.3583 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 -0.0458 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.9125 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 10 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 11 1 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 13 1 0 0 0 0 15 1 1 0 0 0 0 16 6 1 0 0 0 0 17 4 1 0 0 0 0 18 14 1 0 0 0 0 19 6 1 0 0 0 0 20 17 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 5 1 0 0 0 0 14 12 1 0 0 0 0 9 3 1 0 0 0 0 6 4 1 0 0 0 0 20 16 1 0 0 0 0 M END > (2244) 2244 > (2244) 5ALPHA-ANDROSTAN-3BETA-OL > (2244) 1224-92-6 > (2244) Steroid > (2244) -7.435521370000000e-001 > (2244) 5.120000000000000e+000 > (2244) CC12CCCC1C3CCC4CC(O)CCC4(C)C3CC2 $$$$ -ISIS- 08260408583D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0208 1.5417 0.0083 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5708 0.7750 -2.1583 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 -0.5458 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3833 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.3792 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 1.9167 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 1.7833 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 2.8917 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -1.3458 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -0.2417 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 3.3958 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 2.2875 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -1.8458 3.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -0.7417 2.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 3.0917 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 -1.5458 3.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 5 1 0 0 0 0 10 4 1 0 0 0 0 11 4 2 0 0 0 0 12 9 2 0 0 0 0 13 8 1 0 0 0 0 14 10 2 0 0 0 0 15 11 1 0 0 0 0 16 13 2 0 0 0 0 17 15 2 0 0 0 0 3 6 1 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 M END > (2245) 2245 > (2245) 3,4-DIPHENYLTETRAHYDROFURAN > (2245) Other > (2245) -1.975501214000000e+000 > (2245) 4.210000000000000e+000 > (2245) C1OCC(C1c2ccccc2)c3ccccc3 $$$$ -ISIS- 08260408583D 11 11 0 0 0 0 0 0 0 0999 V2000 5.5083 -6.1000 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -5.4083 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -7.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7208 -5.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -8.1750 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -6.0875 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -4.0667 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -7.4542 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -8.2083 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -6.0583 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 -8.1250 -0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 2 1 0 0 0 0 7 2 2 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 11 8 1 0 0 0 0 8 5 2 0 0 0 0 M END > (2247) 2247 > (2247) 4-AMINOSALICYLIC ACID, SODIUM SALT DIHYDRATE > (2247) 6018-19-5 > (2247) Other > (2247) -1.000000000000000e+004 > (2247) 8.900000000000000e-001 > (2247) 9.800000000000000e-001 > (2247) Nc1ccc(C(O)=O)c(O)c1 $$$$ -ISIS- 08260408583D 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0208 1.5042 0.0083 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2750 1.8917 -0.7708 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1875 2.1333 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1333 0.0042 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.2625 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 3.4125 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.8875 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.9542 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -0.6917 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.6750 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 0.3833 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 1.5583 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1708 3.4625 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 2.5292 -2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -2.0667 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -2.0500 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -0.1917 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9083 0.9833 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 3.2875 -1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 0.1083 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 8 2 0 0 0 0 15 9 2 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 18 12 2 0 0 0 0 19 16 2 0 0 0 0 20 14 1 0 0 0 0 21 18 1 0 0 0 0 20 13 2 0 0 0 0 19 15 1 0 0 0 0 21 17 2 0 0 0 0 M END > (2248) 2248 > (2248) 1,1,2-TRIPHENYLPROPANE > (2248) 94871-36-0 > (2248) DES > (2248) -1.000000000000000e+004 > (2248) 6.280000000000000e+000 > (2248) CC(C(c1ccccc1)c2ccccc2)c3ccccc3 $$$$