-ISIS- 08260408593D 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) -3.600000000000000e-001 > (2) Phyto > (2) 2.840000000000000e+000 > (2) Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0163 1.3496 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 2.1374 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 1.5382 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 0.0318 0.2299 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2693 1.9642 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -0.6598 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2025 -0.4855 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 3.5195 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -1.3663 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -0.5914 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 3.3424 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9771 -1.9299 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 4.1248 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 -1.2249 -1.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -2.0013 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 3.9302 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1152 -2.5544 -1.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 7 1 0 0 0 0 12 6 2 0 0 0 0 13 15 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 10 1 0 0 0 0 17 12 1 0 0 0 0 18 13 1 0 0 0 0 5 8 1 0 0 0 0 14 9 2 0 0 0 0 13 16 2 0 0 0 0 M END > (3) 3 > (3) Equol > (3) 531-95-3 > (3) -8.200000000000000e-001 > (3) Phyto > (3) 3.670000000000000e+000 > (3) Oc1ccc(cc1)C2COc3cc(O)ccc3C2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4705 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -0.6380 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.1320 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 0.1732 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.4869 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 2.2134 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.9993 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 -0.3971 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -0.6623 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 3.0907 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 2.0311 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.7499 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -2.5455 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 3.6008 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 2.7233 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 3.7802 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -2.3061 -1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 4.2812 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 2 2 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 9 2 0 0 0 0 14 8 2 0 0 0 0 15 16 1 0 0 0 0 16 12 2 0 0 0 0 17 11 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 15 17 2 0 0 0 0 5 3 2 0 0 0 0 14 13 1 0 0 0 0 M END > (4) 4 > (4) Daidzein > (4) 486-66-8 > (4) -1.650000000000000e+000 > (4) Phyto > (4) 2.550000000000000e+000 > (4) Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4705 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -0.6380 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.1320 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 0.1732 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 1.4869 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 2.2134 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -1.9993 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 -0.3971 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 -0.6623 0.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 3.0907 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 2.0311 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.7499 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -2.5455 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 3.6008 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 2.7233 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 3.7802 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -2.3061 -1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 4.2812 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 5.0915 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 2 2 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 9 2 0 0 0 0 14 8 2 0 0 0 0 15 16 1 0 0 0 0 16 12 2 0 0 0 0 17 11 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 19 1 0 0 0 0 15 17 2 0 0 0 0 5 3 2 0 0 0 0 14 13 1 0 0 0 0 M END > (5) 5 > (5) Formononetin > (5) 485-72-3 > (5) -2.980000000000000e+000 > (5) Phyto > (5) 3.110000000000000e+000 > (5) COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 0.0301 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 2.0906 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4129 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.6773 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.0475 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7068 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 -0.9644 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 -3.7242 4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -2.9760 4.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -1.7126 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -1.9702 2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.7184 2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5496 -3.9818 5.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 10 1 0 0 0 0 6 2 2 0 0 0 0 M END > (6) 6 > (6) 4-n-Octylphenol > (6) 1806-26-4 > (6) -2.310000000000000e+000 > (6) Phenol > (6) 5.500000000000000e+000 > (6) CCCCCCCCc1ccc(O)cc1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3378 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 2.0963 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 2.0614 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 2.4482 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 1.8710 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 2.9394 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.8515 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 3.4132 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 1.9998 2.7152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 3.6103 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 2.5471 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 4.2611 0.0503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 2.4560 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 3.1547 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 3.1616 -1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 3.5128 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 2 1 0 0 0 0 10 12 1 0 0 0 0 11 5 1 0 0 0 0 12 7 2 0 0 0 0 13 6 1 0 0 0 0 14 10 1 0 0 0 0 15 3 1 0 0 0 0 16 5 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 13 10 2 0 0 0 0 16 18 2 0 0 0 0 M END > (7) 7 > (7) o,p'-DDE > (7) 3424-82-6 > (7) -1.000000000000000e+004 > (7) DDT > (7) 6.000000000000000e+000 > (7) Clc1ccc(cc1)C(=C(Cl)Cl)c2ccccc2Cl $$$$ -ISIS- 08260408593D 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) -1.000000000000000e+004 > (10) Phthalate > (10) 7.600000000000000e+000 > (10) 8.390000000000001e+000 > (10) CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 23 24 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4696 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -0.6832 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 -0.7378 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1306 2.1601 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 -2.0674 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 2.0529 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -2.1047 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 -2.7793 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 0.0052 -0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 3.6009 -0.0664 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0598 -4.1347 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -0.0533 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 5.6563 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4927 4.7586 0.1213 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0069 4.8251 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 4.2592 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 5.2711 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 4.0540 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8077 3.3701 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 0.2775 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4228 2.5027 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.0538 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 9 1 0 0 0 0 13 4 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 11 1 0 0 0 0 18 16 1 0 0 0 0 19 11 1 0 0 0 0 20 15 1 0 0 0 0 21 13 1 0 0 0 0 22 23 1 0 0 0 0 23 21 1 0 0 0 0 9 6 2 0 0 0 0 20 22 1 0 0 0 0 M END > (12) 12 > (12) a-Zearalanol > (12) 55331-29-8 > (12) 1.480000000000000e+000 > (12) Phyto > (12) 5.370000000000000e+000 > (12) CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 22 24 0 0 0 0 0 0 0 0999 V2000 0.0169 1.3039 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 2.0177 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.2893 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -0.6556 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 -0.0598 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 1.9160 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -0.7316 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -0.7635 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 1.1978 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 -1.5160 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 -2.1960 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 3.1904 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 -0.1372 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -2.0985 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 -0.6432 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 1.9222 0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -1.3198 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 3.2185 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -2.9600 -2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -0.8333 -1.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8797 -2.7631 0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 2 1 0 0 0 0 9 6 1 0 0 0 0 10 7 2 0 0 0 0 11 8 2 0 0 0 0 12 11 1 0 0 0 0 13 3 2 0 0 0 0 14 10 1 0 0 0 0 15 18 1 0 0 0 0 16 8 1 0 0 0 0 17 1 1 0 0 0 0 18 16 2 0 0 0 0 19 7 1 0 0 0 0 20 12 1 0 0 0 0 21 14 1 0 0 0 0 22 15 1 0 0 0 0 6 5 1 0 0 0 0 9 14 2 0 0 0 0 15 12 2 0 0 0 0 M END > (14) 14 > (14) Quercetin > (14) 117-39-5 > (14) -1.000000000000000e+004 > (14) Phyto > (14) 1.480000000000000e+000 > (14) Oc1cc(O)c2C(=O)C(O)=C(Oc2c1)c3ccc(O)c(O)c3 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 21 23 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3591 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 0.0512 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 2.0424 0.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -0.6270 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 1.4817 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 0.1369 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3182 2.0513 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 2.2165 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.8257 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -0.4512 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 3.4726 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -1.7975 -0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 3.3524 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 1.9396 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.5980 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 2.5836 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 1.6189 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 0.2849 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 4.2264 2.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 3.9847 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7614 2.3385 1.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 9 1 0 0 0 0 12 4 2 0 0 0 0 13 16 1 0 0 0 0 14 7 1 0 0 0 0 15 2 1 0 0 0 0 16 14 2 0 0 0 0 17 8 2 0 0 0 0 18 17 1 0 0 0 0 19 11 1 0 0 0 0 20 13 1 0 0 0 0 21 17 1 0 0 0 0 6 4 1 0 0 0 0 13 11 2 0 0 0 0 10 18 2 0 0 0 0 M END > (15) 15 > (15) Fisetin > (15) 528-48-3 > (15) -2.350000000000000e+000 > (15) Phyto > (15) 1.180000000000000e+000 > (15) Oc1ccc2C(=O)C(O)=C(Oc2c1)c3ccc(O)c(O)c3 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0162 1.3443 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -0.0379 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -0.7464 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2977 1.8804 -0.0002 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0181 1.4772 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -0.6215 -1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 3.3833 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -2.1421 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 -0.6892 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 4.0906 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 4.0549 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0777 -2.7958 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -2.0671 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 5.4336 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 5.4689 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 6.1403 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 2 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 8 1 0 0 0 0 12 8 2 0 0 0 0 13 14 1 0 0 0 0 14 10 2 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 2 3 1 0 0 0 0 13 9 2 0 0 0 0 17 16 1 0 0 0 0 M END > (16) 16 > (16) Flavanone > (16) 487-26-3 > (16) -1.000000000000000e+004 > (16) Phyto > (16) 3.140000000000000e+000 > (16) 3.280000000000000e+000 > (16) O=C1CC(Oc2ccccc12)c3ccccc3 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 22 24 0 0 0 0 0 0 0 0999 V2000 -0.0179 1.4656 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 2.1712 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.5582 -0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 2.1518 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 0.2828 0.5575 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3750 -0.6328 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 3.5587 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 -0.3302 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 3.5341 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 -1.1972 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 -1.7617 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0496 4.2320 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 -0.6687 0.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 -1.4538 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -0.0287 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 -0.5840 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 1.4631 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 -2.6145 2.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 5.5877 0.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 -2.0010 0.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 -1.4936 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 5 2 0 0 0 0 11 9 2 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 2 2 0 0 0 0 15 17 1 0 0 0 0 16 9 1 0 0 0 0 17 16 2 0 0 0 0 18 5 1 0 0 0 0 19 12 1 0 0 0 0 20 13 1 0 0 0 0 21 15 1 0 0 0 0 22 21 1 0 0 0 0 6 7 1 0 0 0 0 13 8 2 0 0 0 0 15 12 2 0 0 0 0 M END > (17) 17 > (17) Hesperetin > (17) 520-33-2 > (17) -1.000000000000000e+004 > (17) Phyto > (17) 2.600000000000000e+000 > (17) 2.440000000000000e+000 > (17) COc1ccc(cc1O)C2CC(=O)c3c(O)cc(O)cc3O2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 20 22 0 0 0 0 0 0 0 0999 V2000 0.0149 1.3970 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 0.0462 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 2.1119 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.1572 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 -0.6514 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 2.0093 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 2.0405 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 2.9984 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 2.8963 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -0.0908 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -1.8822 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 3.5601 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 2.6784 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 2.7525 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 3.7047 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6396 -2.5301 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 -0.7515 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -1.9660 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 3.5805 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 3.4497 -0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 9 2 0 0 0 0 13 6 1 0 0 0 0 14 7 1 0 0 0 0 15 8 2 0 0 0 0 16 11 2 0 0 0 0 17 10 1 0 0 0 0 18 16 1 0 0 0 0 19 15 1 0 0 0 0 20 12 1 0 0 0 0 14 19 2 0 0 0 0 13 20 2 0 0 0 0 17 18 2 0 0 0 0 M END > (18) 18 > (18) Triphenylethylene > (18) 58-72-0 > (18) -2.780000000000000e+000 > (18) DES > (18) 5.490000000000000e+000 > (18) c1ccc(cc1)C=C(c2ccccc2)c3ccccc3 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 0.1436 0.7711 -2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 5.0369 3.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 5.1021 4.8686 N 0 0 3 0 0 0 0 0 0 0 0 0 0.1812 -0.5634 -2.4608 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3257 1.4794 -1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 4.9657 2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 1.3948 -1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 5.0489 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 4.9193 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 3.4152 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 4.8552 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 4.9901 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 4.9018 1.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.7144 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 2.7991 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 4.9678 5.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 5.3048 5.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 -1.1802 -2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 -1.3463 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 13 2 0 0 0 0 7 1 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 12 9 2 0 0 0 0 13 9 1 0 0 0 0 14 7 2 0 0 0 0 15 5 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 4 1 0 0 0 0 10 15 2 0 0 0 0 8 2 2 0 0 0 0 M END > (19) 19 > (19) 4,4'-Methylenebis(N,N-dimethylaniline) > (19) 101-61-1 > (19) -1.000000000000000e+004 > (19) DDT > (19) 4.370000000000000e+000 > (19) CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 $$$$ (+)-CATECHIN -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 21 23 0 0 1 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 1.9960 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 2.0133 -1.2384 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0203 -0.7110 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -0.6764 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3204 3.3498 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9724 3.5182 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 1.3481 -1.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -2.0965 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -2.0586 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 4.1280 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 3.9740 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -2.7732 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -2.7935 1.1951 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 5.5157 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5451 5.3532 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -4.1330 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 6.1300 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6269 6.2732 -0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6501 5.9470 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 8 12 1 0 0 0 0 11 14 1 0 0 0 0 17 19 1 0 0 0 0 M END > (20) 20 > (20) Catechin > (20) 154-23-4 > (20) -1.000000000000000e+004 > (20) Phyto > (20) 5.100000000000000e-001 > (20) 1.180000000000000e+000 > (20) OC1Cc2c(O)cc(O)cc2OC1c3ccc(O)c(O)c3 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3560 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 2.0934 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -0.6842 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.1397 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 1.5374 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.0480 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 -1.9028 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -0.4433 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 2.3303 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 3.4438 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 1.3100 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 0.3609 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 1.7415 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 1.9630 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 4.0834 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 3.3457 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 6 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 11 2 0 0 0 0 17 15 2 0 0 0 0 4 5 1 0 0 0 0 17 16 1 0 0 0 0 9 13 1 0 0 0 0 M END > (21) 21 > (21) Flavone > (21) 525-82-6 > (21) -1.000000000000000e+004 > (21) Phyto > (21) 3.560000000000000e+000 > (21) 3.510000000000000e+000 > (21) O=C1C=C(Oc2ccccc12)c3ccccc3 $$$$ GENISTIN -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 31 34 0 0 1 0 0 0 0 0999 V2000 0.0466 1.4695 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 0.0632 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 2.1415 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 2.1462 0.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -0.6223 1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -0.6509 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 1.4288 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 1.5750 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 0.2258 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3535 -1.8243 0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 0.0383 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 -2.0073 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 2.0951 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -0.3791 2.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 3.4801 -0.1275 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.7911 -0.1355 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4586 -1.1971 3.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 3.6839 -1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 4.3065 -0.2575 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.9279 -0.6995 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 -1.7580 3.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 5.0337 -1.2398 C 0 0 3 0 0 0 0 0 0 0 0 0 4.1300 5.7923 -0.3331 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3331 4.0784 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8353 -1.5091 3.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 5.9873 -1.4609 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8942 5.2446 -2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3011 6.5643 -0.6066 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9570 -2.0637 3.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 7.3367 -1.4522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 4.3602 -2.1325 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 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 15 13 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 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 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > (22) 22 > (22) Genistin > (22) 529-59-9 > (22) -1.000000000000000e+004 > (22) Phyto > (22) 8.300000000000000e-001 > (22) OCC1OC(Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)C(O)C(O)C1O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0073 1.4511 0.4744 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8204 -0.1178 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -0.8760 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 2.0521 0.6032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 2.4620 -0.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 1.5542 2.0877 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2827 -0.2997 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -0.1130 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 -0.2324 -2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 -2.2503 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -0.3270 -3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -2.4766 3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 -0.3373 -3.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -3.0519 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9537 -0.2171 -2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8364 -1.0967 3.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 -3.2629 4.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -0.4305 -4.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 8 2 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 17 13 1 0 0 0 0 16 12 1 0 0 0 0 M END > (23) 23 > (23) HPTE > (23) 2971-36-0 > (23) -6.000000000000000e-001 > (23) DDT > (23) 4.550000000000000e+000 > (23) Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl $$$$ RUTIN -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 43 47 0 0 1 0 0 0 0 0999 V2000 -1.3597 0.2847 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -0.2496 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 0.1733 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 0.9047 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -0.1509 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.8731 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 1.2909 -2.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -1.0487 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.0421 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.5358 2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1458 -0.6172 2.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -0.0694 0.1006 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0682 1.1810 -4.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 -1.1506 -4.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 1.6882 1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 0.6790 3.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 1.1520 -0.6353 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -0.8292 -0.2037 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6850 -0.0421 -4.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 2.2664 -5.0801 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 1.8216 2.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 1.3307 3.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 0.1812 4.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 1.9955 -0.1099 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2759 0.0267 0.2294 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0901 -2.0636 0.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -0.1482 -6.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 2.4559 3.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 3.3862 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 1.4048 -0.4314 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4905 -0.6014 -0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 3.9770 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 2.2669 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 5.2142 -1.0679 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0859 5.7894 -0.8883 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2867 6.1321 -0.5591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 5.9978 0.6067 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1811 7.0417 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 6.1927 0.8563 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7795 6.8479 1.1934 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.5999 6.6738 0.7813 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 7.0159 1.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 6.9294 2.6123 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 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 2 0 0 0 0 12 6 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 34 32 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 9 10 2 0 0 0 0 14 19 1 0 0 0 0 21 22 1 0 0 0 0 25 30 1 0 0 0 0 39 40 1 0 0 0 0 M END > (24) 24 > (24) Rutin > (24) 153-18-4 > (24) -4.090000000000000e+000 > (24) Phyto > (24) -1.110000000000000e+000 > (24) CC1OC(OCC2OC(OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O)c(O)c5)C(O)C(O)C2O)C(O)C(O)C1O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3562 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.1395 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -0.6841 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 2.0934 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 1.5372 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7323 -0.4450 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.0482 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -1.9027 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 2.3315 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.3614 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 1.7463 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0935 -0.2005 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3746 3.4435 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 1.3100 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 1.9628 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5968 4.0834 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 3.3459 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 4 2 0 0 0 0 10 6 2 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 8 2 0 0 0 0 15 8 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 4 3 1 0 0 0 0 18 17 2 0 0 0 0 7 11 1 0 0 0 0 M END > (26) 26 > (26) 6-Hydroxyflavone > (26) 6665-83-4 > (26) -3.410000000000000e+000 > (26) Phyto > (26) 3.030000000000000e+000 > (26) Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3553 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.5359 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 2.0927 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.6853 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4673 0.1366 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 2.3264 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -0.4491 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.0474 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -1.9041 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 1.7300 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 0.3426 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8391 2.5042 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 3.4427 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 1.3093 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 1.9622 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 4.0827 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 3.3453 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 3 2 0 0 0 0 8 6 2 0 0 0 0 9 1 1 0 0 0 0 10 5 2 0 0 0 0 11 7 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 9 2 0 0 0 0 15 9 1 0 0 0 0 16 15 2 0 0 0 0 17 14 1 0 0 0 0 18 16 1 0 0 0 0 5 6 1 0 0 0 0 18 17 2 0 0 0 0 8 12 1 0 0 0 0 M END > (27) 27 > (27) 7-Hydroxyflavone > (27) 6665-86-7 > (27) -1.000000000000000e+004 > (27) Phyto > (27) 3.620000000000000e+000 > (27) 3.030000000000000e+000 > (27) Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0150 1.4847 0.0144 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4510 3.5058 1.4279 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0080 -0.0124 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 2.0117 0.0022 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5834 1.9797 1.1747 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1793 1.4039 1.1943 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6054 -0.7589 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 4.1104 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 3.5357 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 2.1230 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 -0.1175 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 1.5516 2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -0.7017 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 3.9330 1.7427 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3215 -0.0979 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 2.6902 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -0.6428 -2.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 1.3050 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6283 1.9121 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5521 3.7618 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5643 4.2983 0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 7 3 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 10 1 1 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 18 1 0 0 0 0 16 12 1 0 0 0 0 17 15 2 0 0 0 0 18 10 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 14 1 0 0 0 0 13 11 1 0 0 0 0 7 15 1 0 0 0 0 2 5 1 0 0 0 0 16 14 1 0 0 0 0 M END > (28) 28 > (28) Epitestesterone > (28) 481-30-1 > (28) -1.000000000000000e+004 > (28) Steroid > (28) 3.320000000000000e+000 > (28) 3.270000000000000e+000 > (28) CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 21 0 0 0 0 0 0 0 0999 V2000 -0.0193 1.5733 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9828 -0.0737 -1.2337 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4891 1.8240 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 0.8722 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 1.8475 -1.4317 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1525 0.7187 -2.2707 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0369 1.4917 -3.2790 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0971 3.1498 -2.0018 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5534 3.1888 -3.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 2.2314 -4.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 2.7355 -2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -1.7249 -1.7192 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 2.3481 1.3489 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 -0.7141 -0.3602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -0.6905 1.4979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 0.7281 -1.0158 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 3.1316 0.7899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 12 9 1 0 0 0 0 13 2 1 0 0 0 0 14 1 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 5 1 0 0 0 0 18 4 1 0 0 0 0 7 2 1 0 0 0 0 2 5 1 0 0 0 0 8 12 1 0 0 0 0 8 11 1 0 0 0 0 M END > (29) 29 > (29) Aldrin > (29) 309-00-2 > (29) -1.000000000000000e+004 > (29) Pesticide > (29) 6.500000000000000e+000 > (29) 6.750000000000000e+000 > (29) ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3829 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 2.1547 0.0014 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1874 -0.6686 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 2.0562 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 -0.7118 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 3.0421 -1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 3.0287 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 3.8257 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 1.3488 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0340 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 5 2 0 0 0 0 11 10 1 0 0 0 0 6 11 2 0 0 0 0 M END > (30) 30 > (30) 2-sec-Butylphenol > (30) 89-72-5 > (30) -3.540000000000000e+000 > (30) Phenol > (30) 3.270000000000000e+000 > (30) 3.460000000000000e+000 > (30) CCC(C)c1ccccc1O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3782 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.0882 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0302 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 2.1126 0.0198 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2072 -0.6797 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4175 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 -0.6321 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 2.9842 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 2.9978 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 3.7298 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 3 2 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 4 6 2 0 0 0 0 M END > (31) 31 > (31) 4-sec-Butylphenol > (31) 99-71-8 > (31) -3.370000000000000e+000 > (31) Phenol > (31) 3.080000000000000e+000 > (31) 3.460000000000000e+000 > (31) CCC(C)c1ccc(O)cc1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1691 2.2101 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.1777 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 -0.5305 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -0.5171 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -2.0604 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 3.5597 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 3.5925 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 4.2672 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 8 1 0 0 0 0 9 10 2 0 0 0 0 M END > (32) 32 > (32) Sec-butylbenzene > (32) 135-98-8 > (32) -1.000000000000000e+004 > (32) Other > (32) 4.570000000000000e+000 > (32) 3.940000000000000e+000 > (32) CCC(C)c1ccccc1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0609 1.4499 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.0443 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 -0.6307 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 2.2600 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 -0.3657 1.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 1.7159 0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 3.6017 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -1.5398 -0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -0.7063 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 2.0724 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 4.3974 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 -2.2028 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 1.3107 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.0707 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 5.8794 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -3.1794 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 12 8 1 0 0 0 0 13 10 2 0 0 0 0 14 13 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 9 14 2 0 0 0 0 M END > (33) 33 > (33) Diethyl phthalate > (33) 84-66-2 > (33) -1.000000000000000e+004 > (33) Phthalate > (33) 2.420000000000000e+000 > (33) 2.650000000000000e+000 > (33) CCOC(=O)c1ccccc1C(=O)OCC $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 21 22 0 0 0 0 0 0 0 0999 V2000 0.3792 1.4603 -0.2311 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4952 -0.1557 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -0.8637 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.6079 -0.3466 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 2.0372 -1.7656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 2.4612 1.1440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -0.2770 -2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 -0.1710 -1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -0.2850 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6843 -2.2370 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -0.4345 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -2.4417 -2.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.4246 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -3.0274 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -0.3099 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -1.0627 -3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -3.2169 -3.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 -0.5722 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 -2.3337 -4.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9400 -0.5452 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 8 2 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 17 13 1 0 0 0 0 16 12 1 0 0 0 0 M END > (34) 34 > (34) p,p'-Methoxychlor > (34) 72-43-5 > (34) -1.000000000000000e+004 > (34) DDT > (34) 5.080000000000000e+000 > (34) 5.670000000000000e+000 > (34) COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0192 1.5678 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0167 -0.0782 -1.1965 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4873 1.8520 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0851 0.9022 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 1.8550 -1.4582 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2414 0.7381 -2.2778 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9744 1.5701 -1.5491 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8786 -0.1677 -2.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 0.7407 -2.8469 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9723 2.3568 1.3221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.7202 -1.6680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 -0.7137 -0.4085 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -0.6933 1.5238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7909 0.7837 -0.9986 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 3.1946 0.7674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 3.1126 -1.6709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 -0.2481 -2.7943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 5 1 0 0 0 0 16 4 1 0 0 0 0 17 8 1 0 0 0 0 18 10 1 0 0 0 0 2 7 1 0 0 0 0 5 2 1 0 0 0 0 10 9 1 0 0 0 0 M END > (35) 35 > (35) Chlordane > (35) 57-74-9 > (35) -1.000000000000000e+004 > (35) Pesticide > (35) 6.220000000000000e+000 > (35) 6.260000000000000e+000 > (35) ClC1CC2C(C1Cl)C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3826 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 0.0300 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -0.6800 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.0892 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.4131 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.4483 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 -0.7006 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 -1.6559 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 0.2626 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 3.8251 0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 2.3024 -0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -2.4157 -0.0233 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6897 0.2600 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 1 2 0 0 0 0 6 5 1 0 0 0 0 7 10 1 0 0 0 0 8 3 1 0 0 0 0 9 7 2 0 0 0 0 10 8 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 4 1 0 0 0 0 14 7 1 0 0 0 0 4 2 1 0 0 0 0 M END > (36) 36 > (36) 2,4,5-T > (36) 93-76-5 > (36) -1.000000000000000e+004 > (36) Pesticide > (36) 3.310000000000000e+000 > (36) 3.260000000000000e+000 > (36) OC(=O)COc1cc(Cl)c(Cl)cc1Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 22 26 0 0 0 0 0 0 0 0999 V2000 -0.0189 1.5458 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4286 1.5735 1.5009 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4482 0.0143 1.5284 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0374 -0.4212 1.4893 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4660 1.9761 -0.0013 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4998 -0.4042 0.0257 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0681 1.9589 1.5038 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7946 0.7449 2.1871 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1929 0.7877 -0.7024 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5803 -0.7750 2.6887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 2.4172 2.6496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -0.8311 -1.1549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 2.3446 -1.1510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 3.6529 -0.4842 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -2.0838 -0.4112 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 -2.1095 1.9334 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 3.6312 1.9596 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 0.7257 3.9669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 0.8165 -0.3759 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 0.7414 1.8134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 0.7636 -2.4735 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 3 1 0 0 0 0 13 2 1 0 0 0 0 14 1 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 17 5 1 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 10 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 6 3 1 0 0 0 0 5 9 1 0 0 0 0 10 7 1 0 0 0 0 7 4 1 0 0 0 0 5 4 1 0 0 0 0 M END > (37) 37 > (37) Mirex > (37) 2385-85-5 > (37) -1.000000000000000e+004 > (37) Pesticide > (37) 6.890000000000000e+000 > (37) 7.010000000000000e+000 > (37) ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0192 1.5678 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0163 -0.0782 -1.1968 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4875 1.8519 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 0.9025 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 1.8562 -1.4581 C 0 0 3 0 0 0 0 0 0 0 0 0 0.2386 0.7363 -2.2782 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8655 -0.1359 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 0.2751 -2.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.5079 -1.5775 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9727 2.3567 1.3219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -1.7202 -1.6676 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 -0.7137 -0.4080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -0.6933 1.5236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 0.7844 -1.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 3.1934 0.7688 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 2.8672 -2.3577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 10 1 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 5 1 0 0 0 0 16 4 1 0 0 0 0 17 10 1 0 0 0 0 2 7 1 0 0 0 0 5 2 1 0 0 0 0 9 8 2 0 0 0 0 M END > (38) 38 > (38) Heptachlor > (38) 76-44-8 > (38) -1.000000000000000e+004 > (38) Pesticide > (38) 6.100000000000000e+000 > (38) 5.860000000000000e+000 > (38) ClC1C=CC2C1C3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1144 0.0019 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 2.1392 -0.0756 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8514 1.9546 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 -0.7430 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 1.1673 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5757 3.1591 -1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 1.5295 1.2764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 1.7065 -1.6508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 2.7838 -3.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 0.0508 2.5281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 1.5812 -2.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 3.5742 -2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3401 3.3045 -4.6606 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -0.6312 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -2.1211 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 -2.0078 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -2.7525 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 4 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 3 1 0 0 0 0 10 13 1 0 0 0 0 11 5 1 0 0 0 0 12 6 1 0 0 0 0 13 7 2 0 0 0 0 14 10 1 0 0 0 0 15 2 1 0 0 0 0 16 5 1 0 0 0 0 17 15 2 0 0 0 0 18 17 1 0 0 0 0 12 10 2 0 0 0 0 16 18 2 0 0 0 0 M END > (39) 39 > (39) o,p'-DDD > (39) 53-19-0 > (39) -1.000000000000000e+004 > (39) DDT > (39) 5.870000000000000e+000 > (39) ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 16 16 0 0 0 0 0 0 0 0999 V2000 -0.0160 1.3251 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -0.6520 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 2.0051 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 0.0299 -0.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 1.3570 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -2.0319 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.9990 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 2.0499 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 3.4638 0.0268 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4615 -2.7458 -0.0357 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1018 3.4364 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 3.9610 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 3.9659 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -3.0016 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2909 -4.0816 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 6 2 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 11 1 0 0 0 0 2 5 1 0 0 0 0 M END > (40) 40 > (40) Prometon > (40) 1610-18-0 > (40) -1.000000000000000e+004 > (40) Pesticide > (40) 2.990000000000000e+000 > (40) 3.570000000000000e+000 > (40) COc1nc(NC(C)C)nc(NC(C)C)n1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0159 1.3246 0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 -0.6522 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 1.3476 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 2.0017 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 0.0249 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -0.7110 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 3.3815 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -0.8244 -0.0382 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -2.1758 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 4.1273 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5973 -2.7063 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 5.6285 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 3 2 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 6 2 1 0 0 0 0 M END > (41) 41 > (41) Simazine > (41) 122-34-9 > (41) -1.000000000000000e+004 > (41) Pesticide > (41) 2.180000000000000e+000 > (41) 2.400000000000000e+000 > (41) CCNc1nc(Cl)nc(NCC)n1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 20 22 0 0 0 0 0 0 0 0999 V2000 -0.0164 1.3579 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1049 2.0947 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 0.1398 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 -0.6835 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 1.5373 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 2.0490 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -0.4456 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.9023 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 3.4499 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4749 2.3308 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 0.3598 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7226 1.7448 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 4.1768 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -0.2030 -0.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 1.3117 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 4.0893 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 5.5532 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 1.9640 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7689 3.3484 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 7 2 0 0 0 0 11 6 2 0 0 0 0 12 13 2 0 0 0 0 13 11 1 0 0 0 0 14 10 1 0 0 0 0 15 12 1 0 0 0 0 16 7 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 16 2 0 0 0 0 20 19 1 0 0 0 0 4 5 1 0 0 0 0 20 17 2 0 0 0 0 8 12 1 0 0 0 0 M END > (42) 42 > (42) 6-Hydroxy-2'-methoxyflavone > (42) -1.000000000000000e+004 > (42) Phyto > (42) 3.110000000000000e+000 > (42) COc1ccccc1C2=CC(=O)c3cc(O)ccc3O2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 20 0 0 0 0 0 0 0 0999 V2000 -0.0172 1.4149 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -0.0554 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 1.2732 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2314 1.9244 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -0.5255 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -0.5234 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -0.7241 1.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -1.7306 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 -2.2081 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 -3.3950 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 1.8625 0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 3.1568 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.2058 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -0.2682 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0091 -1.4716 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7708 3.0870 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 3.7264 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 2 2 0 0 0 0 9 7 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 3 2 0 0 0 0 13 5 2 0 0 0 0 14 7 2 0 0 0 0 15 14 1 0 0 0 0 16 10 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 3 2 1 0 0 0 0 12 17 1 0 0 0 0 16 15 2 0 0 0 0 M END > (44) 44 > (44) 3'-hydroxyflavanone > (44) -2.780000000000000e+000 > (44) Phyto > (44) 2.800000000000000e+000 > (44) Oc1cccc(c1)C2CC(=O)c3ccccc3O2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0245 1.5256 0.0147 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8806 -0.5005 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -0.4861 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -1.4123 2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 2.1588 -0.4599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 2.1149 -1.1528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4346 2.1059 1.6718 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 -0.2390 -1.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -1.1799 -2.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -1.3709 -3.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -1.9849 1.8961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 -1.6227 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 -0.6812 -2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -1.9272 -5.2562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.0492 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 -1.8680 3.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9885 -0.5045 2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.4122 3.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 4 2 0 0 0 0 11 13 2 0 0 0 0 12 5 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 11 1 0 0 0 0 16 3 1 0 0 0 0 17 5 1 0 0 0 0 18 16 2 0 0 0 0 19 18 1 0 0 0 0 14 11 1 0 0 0 0 17 19 2 0 0 0 0 M END > (45) 45 > (45) o,p'-DDT > (45) 789-02-6 > (45) -2.850000000000000e+000 > (45) DDT > (45) 6.790000000000000e+000 > (45) Clc1ccc(cc1)C(c2ccccc2Cl)C(Cl)(Cl)Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3799 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 -0.6799 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 0.0284 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 1.4127 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 2.0883 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.4157 -0.0221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 2.3011 -0.0219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1492 3.8242 0.0116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -0.8191 -0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 2.2273 0.0214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 2 1 0 0 0 0 10 6 1 0 0 0 0 11 4 1 0 0 0 0 12 1 1 0 0 0 0 3 4 2 0 0 0 0 M END > (46) 46 > (46) Hexachlorobenzene > (46) 118-74-1 > (46) -1.000000000000000e+004 > (46) Pesticide > (46) 5.730000000000000e+000 > (46) 5.860000000000000e+000 > (46) Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1433 0.0073 0.1504 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3852 1.8780 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.0159 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 2.7790 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 3.0536 -1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 1.0278 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.7071 -2.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 -0.4185 0.5897 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -0.7779 -1.4145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 2.9159 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 2.5245 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 3.2291 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 3.3772 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 2.1572 -3.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 1.3505 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5786 2.9305 -1.6613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 3.4814 -4.1399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 5 2 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 7 2 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 13 11 1 0 0 0 0 14 12 2 0 0 0 0 M END > (47) 47 > (47) p,p'-DDD > (47) 72-54-8 > (47) -1.000000000000000e+004 > (47) DDT > (47) 6.020000000000000e+000 > (47) 5.870000000000000e+000 > (47) ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3378 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 2.0963 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 2.0614 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 1.9418 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 2.9710 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 1.8710 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6284 2.9393 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.8924 0.0115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.8515 -0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 3.4135 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 3.5133 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 2.5471 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 2.6501 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 3.6102 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 3.6747 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 4.4016 -0.0232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2413 4.2609 0.0502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 7 1 0 0 0 0 14 5 2 0 0 0 0 15 8 2 0 0 0 0 16 6 1 0 0 0 0 17 12 1 0 0 0 0 18 11 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 M END > (48) 48 > (48) p,p'-DDE > (48) 72-55-9 > (48) -1.000000000000000e+004 > (48) DDT > (48) 6.510000000000000e+000 > (48) 6.000000000000000e+000 > (48) Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 19 20 0 0 0 0 0 0 0 0999 V2000 -0.0085 1.4510 0.4747 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8219 -0.1171 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -0.8760 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 2.0528 0.6057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 2.4617 -0.7115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 1.5533 2.0871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -0.3007 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -0.1113 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.2322 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -2.2501 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -0.3250 -3.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 -2.4757 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -0.3364 -3.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -3.0504 1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -0.2154 -2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -1.0997 3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -3.4800 4.2745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -0.4564 -5.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 3 2 0 0 0 0 11 4 2 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 9 2 0 0 0 0 17 8 2 0 0 0 0 18 13 1 0 0 0 0 19 12 1 0 0 0 0 17 13 1 0 0 0 0 16 12 1 0 0 0 0 M END > (49) 49 > (49) p,p'-DDT > (49) 50-29-3 > (49) -1.000000000000000e+004 > (49) DDT > (49) 6.910000000000000e+000 > (49) 6.790000000000000e+000 > (49) Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0167 1.3783 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.0887 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6821 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.4186 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.0380 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 -2.1653 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 2.2246 0.0214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 3.8245 0.0117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -0.8941 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 -2.8589 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 -2.8681 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.3163 -0.0235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -4.9350 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -4.2376 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -4.2472 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -6.2936 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 5 1 0 0 0 0 14 16 2 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 14 1 0 0 0 0 6 4 1 0 0 0 0 14 15 1 0 0 0 0 M END > (51) 51 > (51) 2,3,4,5-Tetrachloro-4'-biphenylol > (51) -6.400000000000000e-001 > (51) PCB > (51) 5.850000000000000e+000 > (51) Oc1ccc(cc1)-c2cc(Cl)c(Cl)c(Cl)c2Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 15 16 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4793 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 2.1954 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 2.1621 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -0.7048 -1.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -0.6997 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 3.5768 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 3.5432 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 1.3529 -0.0171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7739 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0543 4.2491 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 -2.0784 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -2.0839 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7577 4.3955 0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1325 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 3 1 0 0 0 0 10 12 1 0 0 0 0 11 8 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 8 1 0 0 0 0 15 10 1 0 0 0 0 7 11 2 0 0 0 0 13 10 2 0 0 0 0 M END > (55) 55 > (55) 2,5-Dichloro-4'-biphenylol > (55) 53905-28-5 > (55) -1.440000000000000e+000 > (55) PCB > (55) 4.570000000000000e+000 > (55) Oc1ccc(cc1)-c2cc(Cl)ccc2Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3844 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 -2.0394 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 -0.6889 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 0.0339 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -0.6510 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -2.7527 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 2.0976 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -0.6792 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 -2.0827 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4277 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 0.0242 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 -4.4884 -0.0707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5919 0.2367 -0.0804 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 3.8334 0.0111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 -0.8917 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -2.7017 -0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.0467 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 1 2 0 0 0 0 7 10 2 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 3 1 0 0 0 0 11 8 2 0 0 0 0 12 3 2 0 0 0 0 13 7 1 0 0 0 0 14 5 1 0 0 0 0 15 8 1 0 0 0 0 16 6 1 0 0 0 0 17 2 1 0 0 0 0 18 1 1 0 0 0 0 9 4 2 0 0 0 0 7 2 1 0 0 0 0 M END > (56) 56 > (56) 3,3',5,5'-Tetrachloro-4,4'-biphenyldiol > (56) 13049-13-3 > (56) -3.250000000000000e+000 > (56) PCB > (56) 5.370000000000000e+000 > (56) Oc1c(Cl)cc(cc1Cl)-c2cc(Cl)c(O)c(Cl)c2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0168 1.3905 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0951 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -0.6814 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -0.7648 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 1.4167 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 2.2392 0.0215 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 0.0282 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 2.1127 -0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -1.6466 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 -0.5962 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 -1.3063 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 -2.3513 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -2.1835 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 6 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 11 5 2 0 0 0 0 12 11 1 0 0 0 0 13 10 2 0 0 0 0 14 12 2 0 0 0 0 4 8 2 0 0 0 0 13 14 1 0 0 0 0 M END > (57) 57 > (57) 2-Chloro-4-biphenylol > (57) 92-04-6 > (57) -2.770000000000000e+000 > (57) PCB > (57) 3.920000000000000e+000 > (57) Oc1ccc(c(Cl)c1)-c2ccccc2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0180 1.4794 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1937 -0.7194 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.6867 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 2.1939 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 2.1613 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7727 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2492 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 -2.0993 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.0664 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 3.5400 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 3.5730 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -4.5085 -0.0216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 5.6078 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 3 1 0 0 0 0 10 4 2 0 0 0 0 11 6 2 0 0 0 0 12 5 1 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 12 8 2 0 0 0 0 9 7 2 0 0 0 0 M END > (58) 58 > (58) 4-Chloro-4'-biphenylol > (58) 28034-99-3 > (58) -2.180000000000000e+000 > (58) PCB > (58) 3.920000000000000e+000 > (58) Oc1ccc(cc1)-c2ccc(Cl)cc2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -0.7103 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -0.6779 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7702 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.0589 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 -2.0919 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -4.1290 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 2.0324 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 2.0096 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 1.9962 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 6 1 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 5 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 7 5 2 0 0 0 0 M END > (63) 63 > (63) 4-tert-Butylphenol > (63) 98-54-4 > (63) -3.610000000000000e+000 > (63) Phenol > (63) 3.310000000000000e+000 > (63) 3.420000000000000e+000 > (63) CC(C)(C)c1ccc(O)cc1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 14 14 0 0 0 0 0 0 0 0999 V2000 -0.0159 1.3246 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 2.0041 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 0.0356 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -0.6497 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 1.3582 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 1.9990 0.0187 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 -2.0295 -0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 2.2485 -0.0225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 3.4639 0.0268 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4668 -2.7407 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 3.9817 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 3.9537 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -4.2494 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 6 2 0 0 0 0 5 2 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 5 4 1 0 0 0 0 M END > (68) 68 > (68) Atrazine > (68) 1912-24-9 > (68) -1.000000000000000e+004 > (68) Pesticide > (68) 2.610000000000000e+000 > (68) 2.820000000000000e+000 > (68) CCNc1nc(Cl)nc(NC(C)C)n1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 19 21 0 0 0 0 0 0 0 0999 V2000 -0.0194 1.5785 0.0107 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0065 -0.0825 -1.2085 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0938 0.8736 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4883 1.8351 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.8129 -2.2667 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5235 1.7969 -1.4247 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0199 2.2225 -4.1196 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.9428 3.1556 -3.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 0.9545 -4.3305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 3.1794 -1.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 0.1131 -3.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 2.7951 -5.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.7255 -1.7262 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 2.3759 1.3323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -0.7131 -0.3916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -0.6923 1.5178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 3.1818 0.7528 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 0.7149 -0.9206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 1 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 7 1 0 0 0 0 12 6 1 0 0 0 0 13 8 2 0 0 0 0 14 2 1 0 0 0 0 15 1 1 0 0 0 0 16 3 1 0 0 0 0 17 3 1 0 0 0 0 18 5 1 0 0 0 0 19 4 1 0 0 0 0 2 6 1 0 0 0 0 2 4 1 0 0 0 0 8 10 1 0 0 0 0 M END > (70) 70 > (70) Endosulfan, technical grade > (70) 115-29-7 > (70) -1.000000000000000e+004 > (70) Pesticide > (70) 3.830000000000000e+000 > (70) 3.500000000000000e+000 > (70) ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 21 25 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5467 0.0105 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4434 1.5677 -1.5044 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4658 0.0075 -1.4771 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4979 -0.3935 0.0256 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4675 1.9867 -0.0013 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0231 -0.4065 -1.4948 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0569 1.9509 -1.4804 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1842 0.8072 0.7466 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7582 0.7548 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 0.7494 -3.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -0.8084 -2.6173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 2.3895 -2.6766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -0.8356 1.1503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.3460 1.1674 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -2.0618 0.4984 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9095 3.6705 0.4678 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 3.6204 -1.9393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -2.0858 -1.9654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 0.8326 2.5129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 0.8197 0.4436 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 10 2 0 0 0 0 12 4 1 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 1 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 19 7 1 0 0 0 0 20 9 1 0 0 0 0 21 9 1 0 0 0 0 6 3 1 0 0 0 0 10 7 1 0 0 0 0 5 9 1 0 0 0 0 7 4 1 0 0 0 0 5 4 1 0 0 0 0 M END > (72) 72 > (72) Kepone > (72) 143-50-0 > (72) -1.890000000000000e+000 > (72) Pesticide > (72) 5.410000000000000e+000 > (72) 4.910000000000000e+000 > (72) ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 12 12 0 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1536 0.0321 -1.2677 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1328 1.5619 -1.2593 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4167 2.0553 -0.0004 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3923 3.8581 0.0095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 2.1592 -2.7199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 -0.5652 0.1930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1539 0.0999 -2.7175 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -0.6281 0.0149 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 2.1072 1.4938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 5 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 2 1 0 0 0 0 12 1 1 0 0 0 0 3 4 1 0 0 0 0 M END > (73) 73 > (73) Lindane (gama-HCH) > (73) 58-89-9 > (73) -1.000000000000000e+004 > (73) Pesticide > (73) 4.140000000000000e+000 > (73) 4.260000000000000e+000 > (73) ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 15 15 0 0 0 0 0 0 0 0999 V2000 0.2175 1.3286 0.8239 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3320 0.0029 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 1.2736 0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 2.5205 0.1289 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6990 -0.1858 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -1.0246 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -2.4309 2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 -2.2407 2.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -1.4004 1.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -3.6267 2.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 1.6259 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 2.4324 1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 3.7568 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 2.6637 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 2.3880 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 6 2 0 0 0 0 9 5 1 0 0 0 0 10 7 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 9 7 2 0 0 0 0 M END > (74) 74 > (74) 4-t-Octylphenol > (74) 140-66-9 > (74) -1.820000000000000e+000 > (74) Phenol > (74) 5.280000000000000e+000 > (74) CC(C)(C)CC(C)(C)c1ccc(O)cc1 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0161 1.3342 0.0094 N 0 0 3 0 0 0 0 0 0 0 0 0 0.0042 0.0004 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 1.8372 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -0.4957 -0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 2.1093 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 0.6403 0.0426 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8155 2.3998 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7085 2.5922 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -0.6845 -0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 3.0031 0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 0.5307 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 3.3566 -1.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 3.1648 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 3.6402 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 -0.5431 2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 3.9608 -2.6492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 3.5285 2.7305 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 0.7374 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 5 2 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 3 2 0 0 0 0 11 6 1 0 0 0 0 12 8 2 0 0 0 0 13 7 1 0 0 0 0 14 12 1 0 0 0 0 15 11 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 6 1 0 0 0 0 4 6 1 0 0 0 0 13 14 2 0 0 0 0 M END > (77) 77 > (77) Vinclozolin > (77) 50471-44-8 > (77) -1.000000000000000e+004 > (77) Pesticide > (77) 3.100000000000000e+000 > (77) 3.030000000000000e+000 > (77) CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0051 1.2669 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0377 -0.0415 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 -0.7656 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 2.0161 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -1.7505 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 -0.4739 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 1.7545 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6388 2.9951 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 3.4258 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -2.1271 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 2.4583 -1.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.4249 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 3.6934 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -1.1538 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -0.7690 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 1.9672 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7539 4.1167 -0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -2.7944 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.7847 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 1.9929 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 3 2 0 0 0 0 7 4 2 0 0 0 0 8 4 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 7 1 0 0 0 0 12 5 2 0 0 0 0 13 8 2 0 0 0 0 14 6 1 0 0 0 0 15 2 1 0 0 0 0 16 1 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 19 15 1 0 0 0 0 20 16 1 0 0 0 0 11 9 2 0 0 0 0 12 10 1 0 0 0 0 M END > (78) 78 > (78) Diethylstilbestrol (DES) > (78) 56-53-1 > (78) 2.600000000000000e+000 > (78) DES > (78) 5.070000000000000e+000 > (78) 5.640000000000000e+000 > (78) CCC(c1ccc(O)cc1)=C(CC)c2ccc(O)cc2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 17 18 0 0 0 0 0 0 0 0999 V2000 -0.0184 1.5028 0.0103 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0053 -0.0040 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 2.0262 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -0.6955 1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -0.6928 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 2.9139 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 1.6220 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 2.9873 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -2.7701 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 3.3952 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -2.0765 1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 2.1003 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -2.0743 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -4.1289 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2253 3.4593 -0.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 1.9922 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 2.0118 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 7 3 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 6 1 0 0 0 0 11 4 2 0 0 0 0 12 7 2 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 8 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 M END > (85) 85 > (85) Bisphenol A > (85) 80-05-7 > (85) -2.110000000000000e+000 > (85) DDT > (85) 3.320000000000000e+000 > (85) 3.640000000000000e+000 > (85) CC(C)(c1ccc(O)cc1)c2ccc(O)cc2 $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0458 1.5259 0.0260 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7716 -2.4575 -1.3216 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0164 -0.0041 0.0127 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7109 -2.0096 -1.2084 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7155 -0.4930 -1.2458 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3845 2.0679 0.0220 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4534 -2.0864 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -0.5519 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 1.9918 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 0.0339 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -2.7072 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 -3.9472 -1.6301 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3526 3.6009 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 1.5628 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 4.0995 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6737 -4.1111 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 4.9369 1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 3.5188 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 2.0335 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 -1.7326 -2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7573 -4.3633 -2.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 9 1 1 0 0 0 0 10 14 1 0 0 0 0 11 4 1 0 0 0 0 12 2 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 15 18 1 0 0 0 0 16 11 1 0 0 0 0 17 15 2 0 0 0 0 18 9 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 12 1 0 0 0 0 13 15 1 0 0 0 0 5 10 1 0 0 0 0 4 2 1 0 0 0 0 12 16 1 0 0 0 0 M END > (86) 86 > (86) Dihydrotestosterone > (86) 521-18-6 > (86) -2.890000000000000e+000 > (86) Steroid > (86) 3.550000000000000e+000 > (86) 3.070000000000000e+000 > (86) CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O $$$$ BETA-ESTRADIOL -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 20 23 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5501 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4984 -0.4218 -1.3645 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9523 0.0560 -1.4774 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5554 -0.4226 -2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 -1.4994 -3.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4202 2.0262 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 1.5668 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -1.9404 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.3731 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 0.2475 -3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.8407 1.2901 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8212 -2.2572 -2.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 -1.9107 -4.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 0.7881 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 -1.2448 -5.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -0.1567 -4.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 2.0792 -1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 3.1663 1.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -1.6549 -6.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 8 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 1 1 0 0 0 0 13 9 1 0 0 0 0 14 6 1 0 0 0 0 15 12 1 0 0 0 0 16 17 1 0 0 0 0 17 11 2 0 0 0 0 18 1 1 0 0 0 0 19 12 1 0 0 0 0 20 16 1 0 0 0 0 10 15 1 0 0 0 0 3 4 1 0 0 0 0 6 13 1 0 0 0 0 14 16 2 0 0 0 0 M END > (87) 87 > (87) 17b-Estradiol (E2) > (87) 50-28-2 > (87) 2.000000000000000e+000 > (87) Steroid > (87) 4.010000000000000e+000 > (87) 3.940000000000000e+000 > (87) CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O $$$$ -ISIS- 08260408593D Corina evaluation copy 2.3 003 01.09.1998 21 24 0 0 0 0 0 0 0 0999 V2000 -0.0190 1.5501 0.0106 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0291 -0.0040 -0.0136 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4431 -0.4236 0.3304 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3451 0.0609 -0.8122 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7510 -0.4205 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 1.8909 0.0135 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0403 -0.3333 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 -1.5028 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 0.7018 0.7274 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8271 2.0383 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 1.5734 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -1.9433 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 0.2532 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -2.2657 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 -1.9154 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3794 -1.2458 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 3.1026 0.7356 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 -0.1528 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 2.0497 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 0.1211 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6652 -1.6576 -0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 11 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 3 1 0 0 0 0 13 5 1 0 0 0 0 14 12 1 0 0 0 0 15 8 1 0 0 0 0 16 18 1 0 0 0 0 17 6 1 0 0 0 0 18 13 2 0 0 0 0 19 1 1 0 0 0 0 20 9 1 0 0 0 0 21 16 1 0 0 0 0 7 9 1 0 0 0 0 3 4 1 0 0 0 0 8 14 1 0 0 0 0 15 16 2 0 0 0 0 M END > (88) 88 > (88) Estriol > (88) 50-27-1 > (88) 9.900000000000000e-001 > (88) Steroid > (88) 2.450000000000000e+000 > (88) 2.810000000000000e+000 > (88) CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O $$$$ -ISIS- 08260408593D 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