MOLCODE 100710230 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -1.1312 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -0.8607 -0.8564 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 0.7558 0.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 1.8425 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 1.9846 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 1.3018 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -1.1275 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2464 -2.1270 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1271 -0.8767 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -1.4610 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > Methacrylamide > 79-39-0 > Training > 0.001151833409 > 0.731148 > 0.5384615385 > -13.23685385 > -7.7564 > -10.5213 > 1.307692308 > 4.75413838718142 > 4.94 $$$$ MOLCODE 100710230 33 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -0.7462 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -0.6625 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -0.1095 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -2.1303 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -0.8711 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -1.0499 -2.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -0.8295 3.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -2.8667 2.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -1.4532 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -1.6345 -3.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -2.2072 3.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7278 -1.8352 -3.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 -2.9846 4.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -2.4165 -4.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -1.0404 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 0.6156 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.4379 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 1.5163 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 2.0136 0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 1.9476 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 0.9733 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 -2.6401 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -0.5750 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -0.8985 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 -0.3175 4.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 -3.9490 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -1.6137 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -1.9396 -4.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -2.4079 5.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -2.4995 -4.5337 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 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > Bisphenol A > 80-05-7 > Training > 1.867305652e-05 > 0.841169 > 0.4848484848 > -14.35934242 > -7.7887 > -10.5872 > 1.333333333 > 4.9131283361642 > 5.6 $$$$ MOLCODE 100710230 27 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 1.2456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -0.9098 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -0.9097 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -0.6380 1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -1.9367 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -0.6473 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -1.9271 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -1.3689 2.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -2.6855 2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -1.3785 -2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -2.6756 -2.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 -2.3988 3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 -2.3988 -3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -3.1689 4.5571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -3.1690 -4.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 0.1862 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -2.1394 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 0.1696 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.1222 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 -1.1428 3.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -3.4889 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -1.1601 -3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -3.4713 -3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -2.8643 4.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.8698 -4.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > Bis(4-hydroxyphenyl)sulfone > 80-09-1 > Training > 2.290782905e-06 > 0.834716 > 0.3703703704 > -15.43815556 > -7.4123 > -11.0189 > 1.62962963 > 8.49130896432684 > 6.79 $$$$ MOLCODE 100710230 37 38 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 1.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 -0.9017 -1.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -1.1445 -1.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -0.8949 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -0.8043 1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -1.5132 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4513 -2.3350 3.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 -3.0957 4.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -3.3561 5.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -4.5417 6.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -4.8273 7.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -3.9627 8.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 -4.3451 9.4599 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -5.7466 9.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -3.6338 9.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -3.7358 10.6325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -2.5456 11.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -2.4775 6.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -2.7929 7.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -1.7212 2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -2.4438 3.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -1.3050 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -2.1427 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.7295 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -0.1459 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 -1.4457 3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -5.2176 5.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -5.7663 8.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 -4.2920 11.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 -2.3823 11.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -1.7990 10.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -1.5540 5.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -2.1154 7.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 -1.7901 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -3.0924 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 11 20 2 0 0 0 0 14 21 2 0 0 0 0 20 21 1 0 0 0 0 6 22 2 0 0 0 0 9 23 2 0 0 0 0 22 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 4,4'-Oxybis(benzenesulfonylhydrazide) > 80-51-3 > Training > 4.438868684e-05 > 0.783113 > 0.3783783784 > -15.1261973 > -7.4902 > -11.0129 > 1.675675676 > 4.78420277422959 > 4.75 $$$$ MOLCODE 100710230 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5667 1.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 -0.9709 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -1.3500 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 1.1322 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 1.3024 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -1.9782 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -1.2902 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -1.8574 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 1.1279 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 2.1225 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 0.8014 -0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 0.8029 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 2.3975 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 2-Propenoic acid, 2-methyl, methyl ester > 80-62-6 > Training > 0.00110938575 > 0.730077 > 0.5333333333 > -12.7811 > -7.7527 > -10.5279 > 1.333333333 > 3.77347057452811 > 4.51 $$$$ MOLCODE 100710230 32 34 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 2.4235 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1284 3.6968 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 4.5920 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 5.8029 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 6.1391 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 4.0436 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 5.2654 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 3.1904 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 2.8250 -2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 2.0445 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 1.6286 -4.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 2.7698 -2.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 1.9935 -4.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 1.2099 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 2.4166 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -0.9514 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -0.9523 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 1.2038 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 4.3208 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2428 6.4917 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 7.0931 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 5.5310 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5818 3.1567 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2079 1.7580 -3.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 1.0149 -5.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 3.0516 -2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 1.6684 -4.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 1.2133 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 3.3704 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 5 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 1 17 2 0 0 0 0 4 18 2 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > o-Terphenyl > 84-15-1 > Training > 1.853779943e-05 > 0.637995 > 0.4375 > -15.46155313 > -7.4801 > -11.0795 > 1.34375 > 3.00786368724302 > 3.46 $$$$ MOLCODE 100710230 24 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 1.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -1.2609 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 1.2613 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 2.4775 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -1.2607 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -2.4774 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 0.0002 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1079 2.4778 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 3.6858 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -2.4771 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 -3.6852 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4266 0.0005 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4096 3.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 -3.6851 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 2.4675 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -2.4677 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 2.4691 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 4.6366 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -2.4678 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 -4.6363 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 4.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -4.6367 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > Anthraquinone > 84-65-1 > Training > 1.07875641e-10 > 0.634652 > 0.3333333333 > -16.86188333 > -7.4154 > -11.0498 > 1.583333333 > 10.9898447146539 > 10.7 $$$$ MOLCODE 100710230 42 42 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 -1.3489 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0373 1.2660 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 -2.4771 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.4758 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 1.9221 -1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 -2.3968 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6156 -3.7228 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -2.7192 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 1.0971 -2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 3.3214 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -2.7568 0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -2.0856 2.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 -3.8431 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -2.9427 -0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 -3.3526 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8249 -2.1894 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8469 -3.8669 -2.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 1.9368 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0394 0.9832 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -0.5774 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 1.9871 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 -4.6067 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -2.8109 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 1.5372 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 1.0629 -1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 0.0501 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 3.8077 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 3.9426 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 3.2941 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 -4.8262 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -3.7472 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -1.9767 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -4.1800 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -1.3438 -1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 -1.8264 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 -2.5045 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 -4.7584 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -3.0775 -3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 -4.1619 -2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > Diisobutyl phtalate > 84-69-5 > Training > 1.725257438e-05 > 0.738229 > 0.5238095238 > -13.29424286 > -7.8081 > -10.4156 > 1.30952381 > 4.94001423671507 > 4.88 $$$$ MOLCODE 100710230 15 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -1.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5266 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2427 -1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 1.0737 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 3.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 -2.0977 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 2.9439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 0.5607 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 4.2374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 3.0634 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > Phthalic anhydride > 85-44-9 > Training > 8.43062272e-12 > 0.633403 > 0.2666666667 > -17.57414667 > -7.373 > -11.0731 > 1.8 > 13.4825315906911 > 13.3 $$$$ MOLCODE 100710230 43 44 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5959 1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 -1.3426 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 1.2608 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -2.5355 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -1.3934 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 1.6169 -1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -2.5669 -0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -3.7623 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6502 -2.6176 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 0.6400 -2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 2.9507 -1.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 -2.7096 0.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 -2.5421 -1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -3.8030 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 0.9975 -3.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 3.3043 -3.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 -2.6049 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8239 2.3288 -4.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -2.8368 2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 -2.6952 4.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -3.8733 4.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 1.0651 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 2.0639 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -0.4481 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -4.6970 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 -2.6462 0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 -0.4142 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 3.7206 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 -4.7724 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 0.2245 -4.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 4.3537 -3.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6159 -1.5796 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2547 -3.3787 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 2.6093 -5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -3.8572 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -2.0924 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -1.7533 4.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -2.5896 4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -3.9778 4.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -3.7412 5.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 -4.8202 4.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > Butyl benzyl phtalate > 85-68-7 > Training > 0.0001402034572 > 0.739008 > 0.4651162791 > -14.41904651 > -7.8236 > -10.4886 > 1.395348837 > 4.15278365770807 > 3.93 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -1.2671 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 1.2089 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -1.2701 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 2.4457 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 1.2813 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.4207 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -2.1645 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.3402 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -1.3160 -0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 1.1998 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -1.8833 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 -1.8689 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 -1.0752 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 3.4127 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 0.4809 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 2.1383 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 3.3672 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 2,3-Dimethylaniline > 87-59-2 > Training > 0.0003482963197 > 0.734289 > 0.55 > -13.50881 > -7.8193 > -10.4915 > 1.2 > 3.49509224708848 > 2.71 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -1.2219 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 2.5235 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 1.2067 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 -2.5236 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -1.1979 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 0.0059 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 -0.8418 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 0.8168 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 2.6466 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 3.3768 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 2.5929 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 2.1593 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -2.5889 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -2.6568 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -3.3736 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -2.1480 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 0.0083 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 2,6-Dimethylaniline > 87-62-7 > Training > 0.0004525849653 > 0.735056 > 0.55 > -13.512025 > -7.8162 > -10.5054 > 1.2 > 3.40843102560357 > 4.16 $$$$ MOLCODE 100710230 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -1.2167 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 2.6817 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 1.2155 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -2.6789 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -1.2287 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6513 2.6828 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -0.0038 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -2.6994 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -0.0732 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 0.8315 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > Pentachlorophenol > 87-86-5 > Training > 8.512135468e-11 > 0.820892 > 0.07692307692 > -15.27855385 > -6.8156 > 0 > 2.538461538 > 9.01687059166349 > 9.07 $$$$ MOLCODE 100710230 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 1.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 0.8031 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 0.2360 2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 0.5401 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 1.7068 -1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -0.4304 -2.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -1.0715 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -0.5658 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -0.5673 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 1.8727 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 1.3099 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 2.0200 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 1.8695 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 0.8063 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 0.3380 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 0.7845 3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -0.8459 2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -0.0208 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > Butanoic acid, 2-ethyl > 88-09-5 > Training > 0.001052219928 > 0.818193 > 0.6 > -11.85685 > -7.7994 > -10.4181 > 1.2 > 4.514761790101 > 4.83 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 2.4130 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 1.2141 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 2.4116 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 1.0760 0.0338 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 1.9594 1.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -0.2879 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 1.5816 -1.4234 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 3.7171 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -0.9637 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 -0.9508 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 1.2251 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 3.3685 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 0.9828 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 2.5204 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 3.8981 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 4.5588 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 3.7402 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 4 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > o-Toluenesulfonamide > 88-19-7 > Training > 0.0004748670647 > 0.73496 > 0.45 > -13.932625 > -7.7359 > -10.4899 > 1.5 > 3.79319006561805 > 5.22 $$$$ MOLCODE 100710230 21 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 1.2457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 2.4297 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 1.1792 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 2.4231 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -1.1969 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 3.6780 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 1.4473 -0.0238 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 2.7069 0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 0.3277 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6735 1.4003 -1.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 -0.9594 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 3.3984 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 1.1637 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -1.2462 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -2.0304 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 4.5739 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 3.7079 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 3.7457 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 0.7942 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 6-Amino-m-toluenesulfonic acid > 88-44-8 > Training > 0.0004244241895 > 0.792308 > 0.4285714286 > -14.31789524 > -7.7526 > -10.5344 > 1.571428571 > 4.13737137556225 > 4.37 $$$$ MOLCODE 100710230 25 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 1.2119 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -1.2452 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 -1.2034 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 1.6672 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 2.3690 -0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0443 2.2378 2.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 -2.4409 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -2.4198 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 0.9421 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 1.0341 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7464 -1.2740 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 -1.1778 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 2.4340 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 0.7792 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 1.9992 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 2.8354 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 3.1545 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 1.5916 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 3.2610 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3047 2.3087 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -3.4002 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -3.3612 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > o-sec-Butylphenol > 89-72-5 > Training > 5.986067028e-05 > 0.840728 > 0.56 > -12.992972 > -7.8374 > -10.3181 > 1.2 > 4.05096762601424 > 4.22 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 1.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 1.1694 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 2.4896 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 -0.0789 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 2.3429 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 3.6556 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 3.5795 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -0.9477 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 2.5360 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 0.0323 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 2.2810 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 4.6363 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 4.5019 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 2-Hydroxybenzaldehyde > 90-02-8 > Training > 7.618735614e-11 > 0.834469 > 0.4 > -15.42127333 > -7.5868 > -10.9512 > 1.533333333 > 8.56676673882647 > 10.1 $$$$ MOLCODE 100710230 18 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 1.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 1.1850 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 2.5038 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 -1.2404 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -0.0730 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5776 2.4008 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 3.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 3.6117 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -2.1579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 2.5467 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -2.2167 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 -0.0890 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 2.3476 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 4.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 4.5529 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 1-Chloronaphthalene > 90-13-1 > Training > 1.022259705e-11 > 0.690591 > 0.3888888889 > -15.39587222 > -7.4587 > -11.0698 > 1.5 > 10.3885101364304 > 11.2 $$$$ MOLCODE 100710230 35 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -1.1496 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 1.2665 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 2.4957 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -1.2076 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 2.5001 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 0.0779 -0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 3.6968 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -2.2661 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -1.7192 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 3.6987 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 4.9490 0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 5.0796 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 4.8936 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4041 -1.0410 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 0.5718 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 0.4805 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -2.1315 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 2.4942 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 2.5138 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 0.1171 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -2.3709 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -3.2492 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -1.9816 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 -2.6949 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 -0.9944 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2364 -1.8706 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 4.6561 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 4.3749 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 6.1364 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 5.6139 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 5.0682 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 3.8581 -1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 6-Ethoxy-1,2-dihydro-2,2,4-trimethylquinoline > 91-53-2 > Training > 8.689696379e-05 > 0.736403 > 0.5428571429 > -13.40708 > -7.8048 > -10.5235 > 1.228571429 > 3.96315389290577 > 2.66 $$$$ MOLCODE 100710230 21 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -1.2462 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 1.1538 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5366 -1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -0.0921 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 2.3549 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -0.1093 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 2.3100 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 1.0657 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -0.5312 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.0402 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -0.5307 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 2.1472 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -2.1730 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0686 -2.2549 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 3.3171 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 -1.0812 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 3.2376 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 1.0558 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 2-Methylnaphthalene > 91-57-6 > Training > 0.0001446672213 > 0.734468 > 0.4761904762 > -14.75180952 > -7.7604 > -10.5282 > 1.285714286 > 2.46932482027905 > 3.49 $$$$ MOLCODE 100710230 20 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4178 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 -1.2466 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 1.2463 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 -1.2375 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 2.4436 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 -2.4285 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 2.4305 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -2.4256 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7023 3.6629 0.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 1.1984 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -1.2408 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 1.2422 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2155 -1.2230 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -3.3921 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 3.3858 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -3.3857 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 4.4417 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 3.6292 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 7 9 2 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 7 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > ?-Naphthylamine > 91-59-8 > Training > 0.0001411964926 > 0.714904 > 0.45 > -15.421685 > -7.4872 > -11.0744 > 1.35 > 1.73119480030213 > 2.31 $$$$ MOLCODE 100710230 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -1.2295 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 1.1703 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -1.1561 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 0.0295 -0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 2.4635 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -2.3483 -0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 2.6336 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 3.5080 0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 3.8462 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 4.7154 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 4.8863 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 0.8520 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -0.8547 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -2.3284 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.1961 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 1.8158 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 3.3823 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 3.9795 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 5.5347 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 5.8408 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 2,4-Diamino-6-phenyl-s-triazine > 91-76-9 > Training > 3.353635362e-06 > 0.649256 > 0.3913043478 > -16.28632174 > -7.4758 > -11.0896 > 1.52173913 > 5.86391212006528 > 6.25 $$$$ MOLCODE 100710230 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -1.2604 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.2026 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 2.4250 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 -2.3379 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 -1.4078 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 2.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -3.5378 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -2.6106 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1603 -3.6774 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -0.9559 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 1.2358 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 1.1925 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 3.3808 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 -2.2300 -1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2346 -0.5705 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 3.3650 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -4.3762 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4947 -2.7179 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -4.6255 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > Biphenyl > 92-52-4 > Training > 8.70929854e-06 > 0.637688 > 0.4545454545 > -15.11648636 > -7.4757 > -11.0874 > 1.318181818 > 4.38377507291977 > 4.56 $$$$ MOLCODE 100710230 22 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 -1.1789 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 -1.1300 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 -2.3986 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 -2.2496 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 -2.5579 1.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 -3.5086 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -3.4499 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 -2.2028 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -4.5743 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 -3.3003 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6706 -4.4983 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 1.2168 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -0.2116 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -1.8082 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -4.4370 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 -1.2693 -1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -5.4990 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 -3.2698 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -5.3645 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 3-Hydroxy-2-naphthoic acid > 92-70-6 > Training > 6.171032809e-06 > 0.828974 > 0.3636363636 > -16.31965 > -7.461 > -11.032 > 1.590909091 > 7.10046850350058 > 6.59 $$$$ MOLCODE 100710230 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 1.3197 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.0959 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 0.1492 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 0.2291 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 1.1837 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -0.6451 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 1.2696 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7746 -0.5731 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4152 0.3857 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7839 0.5182 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -0.9211 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 2.1693 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -2.1586 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 2.3015 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 -2.0195 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 1.8693 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -1.3925 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 2.0122 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3639 -1.2595 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1688 -0.1438 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > Biphenyl-4,4'-diol > 92-88-6 > Training > 6.001558381e-06 > 0.840347 > 0.4166666667 > -15.599725 > -7.4606 > -11.0741 > 1.458333333 > 6.33816705925847 > 4.81 $$$$ MOLCODE 100710230 27 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 1.2891 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -1.1054 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 1.1501 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 2.1881 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 1.4955 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 0.0389 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8339 2.2437 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 3.2683 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 0.6623 1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 2.3195 2.1443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 3.3005 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -0.8895 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9598 1.1887 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 2.1778 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 2.1771 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 -0.9034 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 0.2718 -2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 -0.1493 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 2.2672 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 4.0961 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 0.7066 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 -0.4003 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 1.0405 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 4.1545 0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > o-Acetoacetotoluidide > 93-68-5 > Training > 0.0001763245478 > 0.733789 > 0.4814814815 > -14.23712963 > -7.7499 > -10.4243 > 1.37037037 > 4.77141851046485 > 4.98 $$$$ MOLCODE 100710230 58 57 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 1.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 2.3870 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 3.5680 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 4.0687 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2592 3.1612 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5547 2.7885 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4654 2.3775 2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5834 1.6570 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2133 0.1868 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4134 -0.4747 1.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 -1.8103 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 -2.3455 0.9401 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6112 -2.4107 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6991 -2.3365 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6813 -3.1863 -1.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 -3.8235 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0737 -4.4394 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -1.1791 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -1.0687 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 -2.3760 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -1.2460 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -1.7392 2.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 2.3422 -0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 2.4229 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 3.2914 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 4.4403 -0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 2.2342 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 3.7237 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 3.6727 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 1.9563 0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 2.0870 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3655 1.7734 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 -0.2638 2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 0.0426 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4472 -1.7820 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 -2.6525 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5739 -1.2632 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9084 -4.2722 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 -2.9566 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6522 -2.9924 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5795 -3.7866 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 -4.4583 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1957 -4.6086 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1643 -5.4248 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9037 -3.7790 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 -2.1025 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 -0.7294 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8932 -0.2765 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 -2.2690 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -2.6918 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 -3.1824 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -0.2245 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7998 -1.9266 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1037 -1.1053 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7009 -2.7930 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 -1.7047 3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 11 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 2,2'-Ethylenedioxydiethyl bis(2-ethylbutyrate) > 95-08-9 > Training > 0.0005966744875 > 0.738031 > 0.5862068966 > -12.05158448 > -7.8059 > -10.415 > 1.224137931 > 3.90542049965508 > 3.91 $$$$ MOLCODE 100710230 29 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 1.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.0508 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 2.6938 -0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 1.7737 0.1210 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8656 -0.3089 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4195 1.4426 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -0.9617 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7957 3.7941 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1851 3.4529 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 5.1477 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 4.4549 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 6.1207 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 5.7804 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0742 0.3494 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -1.3181 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 0.4448 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 -0.3182 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 1.4376 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7525 2.2207 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.7115 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 -0.8651 3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -2.0041 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -0.7663 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 5.4162 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 4.1936 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1226 7.1813 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 6.5780 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 2 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > N-(tert-Butyl)-2-benzothiazolylsulfenamide > 95-31-8 > Training > 9.96066783e-05 > 0.735445 > 0.4827586207 > -13.50406552 > -7.7787 > -10.5799 > 1.379310345 > 3.13422429628858 > 3.21 $$$$ MOLCODE 100710230 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 0.0819 1.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 2.6987 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 1.7502 0.0998 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -1.0648 1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 1.4251 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 3.7901 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 3.4327 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4302 -0.9915 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 1.3650 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 5.1489 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 4.4244 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8313 0.4363 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 6.1115 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8145 5.7555 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 0.2579 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 -0.0459 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -2.0532 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -0.9887 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 2.2340 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0051 1.7137 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -1.5764 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0361 -1.4817 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1628 1.0177 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 2.3967 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 5.4296 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 4.1510 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2638 0.8000 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 0.4709 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 7.1762 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 6.5452 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 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 17 2 0 0 0 0 2 18 1 0 0 0 0 4 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > N-Cyclohexyl-2-benzothiazolylsulfenamide > 95-33-0 > Training > 8.209276112e-05 > 0.729326 > 0.4848484848 > -13.64756667 > -7.7917 > -10.4405 > 1.363636364 > 3.38857417882656 > 3.16 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 1.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -1.2088 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 2.5047 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 1.1948 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -1.2180 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -0.0142 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 0.5381 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 -1.0400 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 0.5266 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 -2.1603 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1686 3.3711 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 2.5828 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 2.5781 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 2.1436 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -2.1741 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 -0.0177 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > o-Xylene > 95-47-6 > Training > 0.0007498711391 > 0.733577 > 0.5555555556 > -13.2166 > -7.7656 > -10.5123 > 1.166666667 > 2.99016206481109 > 3.1 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -1.2243 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 2.4539 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 1.1553 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -1.2625 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -0.0699 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 -2.1619 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 2.4591 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 3.2284 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 2.0842 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -2.2288 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 -0.0980 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > o-Chloroaniline > 95-51-2 > Training > 0.0002550413194 > 0.702694 > 0.4285714286 > -14.58292143 > -7.465 > -11.0799 > 1.5 > 2.79759559670631 > 2.23 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -1.2107 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 2.4652 0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 1.1821 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.2255 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 -0.0299 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 0.6414 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -0.9156 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 -2.1669 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.2455 0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 2.5420 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 2.1182 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -2.1854 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -0.0389 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > o-Phenylenediamine > 95-54-5 > Training > 0.000466186256 > 0.740823 > 0.5 > -14.6201625 > -7.4934 > -11.0669 > 1.3125 > 2.75914022863251 > 2.88 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 1.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -1.2252 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 2.7048 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 1.1628 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -1.2706 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -0.0482 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 -2.4896 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -2.1584 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 2.1047 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -0.0515 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -3.2815 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -2.4761 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 3,4-Dichloroaniline > 95-76-1 > Training > 0.0002610426632 > 0.701964 > 0.3571428571 > -14.69235 > -7.426 > -11.0694 > 1.714285714 > 1.87472934088099 > 1.57 $$$$ MOLCODE 100710230 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 1.1723 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -0.0265 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -1.2503 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -1.2231 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 -2.4633 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 2.5243 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 0.8092 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -0.8518 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 2.1174 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 -0.0185 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 -2.1694 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1346 -2.4436 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -3.2617 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 2.6536 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 3.3694 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 2.6027 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 3 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 2,4-Diaminotoluene > 95-80-7 > Training > 0.000523612071 > 0.73553 > 0.5263157895 > -14.16394211 > -7.8413 > -10.5073 > 1.263157895 > 3.45100095467787 > 3.19 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 1.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 -1.2213 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.7103 0.1172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 1.1866 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 -1.2159 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -0.0196 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 -2.6975 -0.2741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 -0.8444 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 0.8298 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -2.1770 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0903 2.1350 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 -0.0280 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 2,5-Dichloroaniline > 95-82-9 > Training > 0.00025149751 > 0.694659 > 0.3571428571 > -14.69212857 > -7.3631 > -11.0688 > 1.714285714 > 2.08145290168944 > 2.78 $$$$ MOLCODE 100710230 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4215 1.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.2225 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 2.7008 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 1.1824 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -1.2539 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 -0.0489 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 -2.7555 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 0.0283 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7996 -2.1663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 2.1145 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 -0.8736 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 2,4,5-Trichlorophenol > 95-95-4 > Training > 1.604407629e-11 > 0.826084 > 0.2307692308 > -15.02742308 > -7.2637 > -11.0527 > 2.076923077 > 10.4206378126377 > 10.5 $$$$ MOLCODE 100710230 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 -1.0627 1.4959 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 0.6225 -1.6592 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 2.3270 1.4224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -0.5441 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -1.0329 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 0.6631 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 1.9680 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 1.3323 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > 1,2-Dibromo-3-chloropropane > 96-12-8 > Training > 0.001445513839 > 0.776779 > 0.4545454545 > -9.752772727 > -7.5232 > -10.5147 > 1.727272727 > 3.66944676866126 > 3.79 $$$$ MOLCODE 100710230 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 1.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -0.6413 1.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 0.9139 1.3111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 1.5286 -0.9302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -0.5602 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -1.0450 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9042 0.4516 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 2.1274 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 1.7345 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -1.5353 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > 1,3-Dichloro-2-propanol > 96-23-1 > Training > 0.00111603564 > 0.850208 > 0.5 > -10.732675 > -7.6645 > -10.4858 > 1.583333333 > 3.85947307579881 > 4.88 $$$$ MOLCODE 100710230 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 1.1454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 -1.3625 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -0.0492 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 1.0920 0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 0.9070 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -0.8995 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 -1.3293 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 -2.0128 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 -1.8181 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -0.0892 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -0.9530 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 0.8571 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 2.0291 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > 2-Butanone oxime > 96-29-7 > Training > 0.0006695412554 > 0.837381 > 0.6 > -11.83564667 > -7.8002 > -10.4999 > 1.2 > 4.57686200520478 > 5.17 $$$$ MOLCODE 100710230 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.1735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7398 -0.9874 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -1.0965 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 2.4008 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.9408 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -1.1111 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6734 -2.0436 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 2.4219 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 2.5687 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 3.1704 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > Methyl acrylate > 96-33-3 > Training > 0.001329233331 > 0.700669 > 0.5 > -13.16368333 > -7.8207 > -10.6132 > 1.416666667 > 3.63489178342438 > 2.51 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 1.2100 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0293 2.4420 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 2.4229 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 1.2524 -0.1060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -1.3257 0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 -1.5124 0.8224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 -2.1704 -0.7331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 1.2418 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 0.1959 0.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 2.3021 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 -0.9533 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 3.4034 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 3.3753 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 1-Chloro-2,4-dinitrobenzene > 97-00-7 > Training > 9.16151587e-08 > 0.682819 > 0.1875 > -17.765 > -7.214 > -10.939 > 2.125 > 6.28115870639164 > 6.4 $$$$ MOLCODE 100710230 35 36 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 1.4499 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 0.9245 0.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -0.8099 -0.8139 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 1.7134 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 2.1209 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3245 0.5959 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 0.8675 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 2.9553 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 3.3506 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 0.2751 2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 0.6642 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 3.7701 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 0.1979 3.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7609 0.0346 3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7322 0.4084 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 0.0937 2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -0.5713 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 1.2908 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -0.8803 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 1.8006 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 0.6875 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 -0.1266 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 1.3522 3.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 3.2889 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 3.9914 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 0.9407 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 4.7430 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 1.2035 3.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 -0.1531 4.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -0.5158 3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -0.2106 4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6148 0.4622 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 -0.1053 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 1 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 M END > N,N'-Bis(2-methylphenyl)guanidine > 97-39-2 > Training > 0.0001316636377 > 0.764965 > 0.4857142857 > -14.58820571 > -7.7793 > -10.4921 > 1.314285714 > 3.55125024164657 > 4.33 $$$$ MOLCODE 100710230 24 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 1.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 -1.0871 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 -1.2688 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 1.3614 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 2.4535 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 -1.8404 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -3.0694 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -4.2773 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -1.9746 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 -1.0117 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 2.3858 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 0.6554 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 1.0252 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 3.4549 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 2.4193 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 -1.0564 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -2.0916 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -3.2935 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -2.8568 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -5.1670 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -4.5090 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -4.1023 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > n-Butyl methacrylate > 97-88-1 > Training > 0.0006296631518 > 0.738321 > 0.5833333333 > -12.1658375 > -7.8111 > -10.4907 > 1.208333333 > 3.80564843655192 > 4.02 $$$$ MOLCODE 100710230 27 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 1.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 -0.6854 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 -0.7148 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -1.3033 -2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 -0.7990 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -1.9567 -3.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5379 -1.4511 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -2.0390 -3.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -2.7459 -4.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 0.5164 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 -1.0440 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 0.5408 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 1.9664 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 1.4999 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 1.9903 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 -1.7491 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -0.6625 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 -0.1621 2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 -1.2604 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -0.3436 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -2.4121 -4.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 -1.5045 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 -2.4700 -4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -2.4956 -5.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -3.8527 -4.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 M END > 4-tert-Butyltoluene > 98-51-1 > Training > 0.0003300903949 > 0.737465 > 0.5925925926 > -12.5071 > -7.8033 > -10.5083 > 1.111111111 > 3.34509953782442 > 3.1 $$$$ MOLCODE 100710230 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 1.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6535 -1.3107 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -1.5150 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -2.3803 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 -2.7611 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -3.6236 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 -3.8175 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 -0.2208 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 -0.7816 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 0.9933 0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 2.1249 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 1.1631 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -0.6860 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 -2.2347 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 -2.9102 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -4.4542 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -4.8000 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 2-Phenylpropene > 98-83-9 > Training > 0.0001622543261 > 0.733808 > 0.5263157895 > -13.69803158 > -7.7653 > -10.5051 > 1.210526316 > 3.13619915958404 > 3.83 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 1.0193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.3023 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -2.4895 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 -1.3087 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 -3.7308 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 -2.5372 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -4.9235 0.1396 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -3.7322 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -2.4495 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 -0.3638 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -2.5574 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 -5.7327 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0109 -4.8739 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -4.6865 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > Benzenamine, 3-nitro- > 99-09-2 > Training > 0.0002537124229 > 0.699473 > 0.375 > -16.18299375 > -7.4089 > -11.0231 > 1.625 > 3.0143135576599 > 3.15 $$$$ MOLCODE 100710230 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 1.1385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 -1.2692 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 -1.2564 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 -1.6357 1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -2.0724 -1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2258 -2.8088 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -3.2474 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -3.6144 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -4.7611 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7098 -1.8010 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -0.9850 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -1.8735 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 -0.9854 2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -1.7711 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 -3.1127 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -3.8780 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9505 -5.2072 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 11 19 1 0 0 0 0 M END > Methyl p-hydroxybenzoate > 99-76-3 > Training > 6.510121928e-06 > 0.836809 > 0.4210526316 > -15.00785789 > -7.8173 > -10.6291 > 1.526315789 > 6.04015402109101 > 5.91 $$$$ MOLCODE 100710230 23 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.2187 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 2.4061 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 1.2295 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 1.1765 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 1.8400 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 1.8402 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -0.9619 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9295 -0.9584 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 3.3578 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 3.3934 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 2.0632 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 0.4021 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.1006 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 2.9145 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 1.3301 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 1.7836 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 2.9152 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 1.3314 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 1.7821 -1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 4-Isopropylaniline > 99-88-7 > Training > 0.0001660398141 > 0.738194 > 0.5652173913 > -13.18044783 > -7.8135 > -10.4064 > 1.173913043 > 3.62652144622949 > 1.98 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 1.2582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -1.1779 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -2.3474 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -1.1586 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -3.4775 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -2.2929 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 -3.4599 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -4.6633 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 1.2087 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -2.3629 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -0.2550 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 -4.3936 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 -2.2733 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 -4.7699 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1945 -4.5979 0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -5.5838 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 4-Methylbenzoic acid > 99-94-5 > Training > 0.0006286495138 > 0.832566 > 0.4444444444 > -14.78273889 > -7.7264 > -10.4988 > 1.444444444 > 5.4582946385678 > 4.2 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 1.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 -1.1427 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3722 -2.4380 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 -0.9614 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -3.5478 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1513 -2.0639 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -3.3550 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3721 -4.4890 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 1.9165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 -2.5625 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 0.0595 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -4.5688 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -1.9260 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 -4.2216 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > 4-Hydroxybenzoic acid > 99-96-7 > Training > 1.571129428e-11 > 0.836297 > 0.375 > -15.81555 > -7.4171 > -11.0466 > 1.625 > 9.80112716152278 > 13.2 $$$$ MOLCODE 100710230 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 1.0198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 -1.2988 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 -1.3137 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -2.4979 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -2.5357 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 -3.7093 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -3.7408 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -5.0327 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -0.3669 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -2.4777 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -2.5542 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -4.6519 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -5.2709 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -5.8657 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 -4.9861 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > p-Nitrotoluene > 99-99-0 > Training > 0.0007459168995 > 0.730879 > 0.4117647059 > -15.29432353 > -7.7045 > -10.4868 > 1.529411765 > 5.16766376583169 > 3.86 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -1.1878 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 -1.1810 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -2.3476 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 -2.3226 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -3.4860 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 -3.4726 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -4.6649 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 -4.9977 -0.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -5.5185 1.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 1.2001 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4665 -0.2858 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -2.3526 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8936 -2.3345 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -4.3986 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 -5.1794 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 12 18 1 0 0 0 0 M END > Terephthalic acid > 100-21-0 > Training > 1.175938165e-07 > 0.830756 > 0.3333333333 > -16.35565 > -7.3857 > -11.057 > 1.722222222 > 7.70793337888884 > 8.23 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.1570 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 2.5340 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 1.4106 2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 3.0290 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1462 2.5362 2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -0.9566 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -0.9335 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 0.9146 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 1.1051 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 0.1632 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 1.9425 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 2.4657 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 3.2955 -0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 0.4853 2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 1.6206 3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 3.8592 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 2.9361 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 4-Vinylcyclohexene > 100-40-3 > Training > 0.001255237064 > 0.726352 > 0.6 > -12.29568 > -7.7699 > -10.3396 > 1.1 > 3.24892485257624 > 2.87 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 1.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1211 2.4611 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 1.5628 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 3.7312 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4646 2.8330 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 3.9188 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 -0.5415 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.5869 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 0.5189 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 2.3047 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4589 0.7083 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 4.5851 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 2.9788 0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 4.9207 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > Benzyl alcohol > 100-51-6 > Training > 0.0006436836333 > 0.852123 > 0.5 > -13.956175 > -7.8148 > -10.499 > 1.3125 > 3.611600636397 > 5.01 $$$$ MOLCODE 100710230 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 1.2499 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 2.5034 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 2.4207 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 3.6125 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 3.7511 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 -0.9473 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 1.3790 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 0.3038 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 2.7215 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 2.4539 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 2.4274 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2362 2.2745 1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 4.5805 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 3.4059 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 4.4356 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 4.2363 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > Cyclohexanone oxime > 100-64-1 > Training > 0.0009489187286 > 0.837875 > 0.5789473684 > -12.40285263 > -7.772 > -10.4284 > 1.210526316 > 4.32088040304891 > 4.45 $$$$ MOLCODE 100710230 22 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 -0.5962 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 0.7345 1.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 2.2177 1.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 0.1135 2.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 0.1089 2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 2.1290 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 1.5328 2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -1.0678 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 0.4744 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 1.9060 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 1.4508 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0924 -1.6672 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -0.5801 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -0.9583 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 0.6670 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.6149 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 2.6981 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 1.5603 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 2.0986 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > Hexamethylenetetramine > 100-97-0 > Training > 0.0004446566052 > 0.681567 > 0.5454545455 > -13.07993182 > -7.5515 > -10.5778 > 1.272727273 > 5.13918050220669 > 5.35 $$$$ MOLCODE 100710230 29 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 0.0201 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -0.0328 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 2.0457 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 2.0141 -1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 0.0081 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.0451 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 3.3221 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 3.2903 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -0.0325 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6967 3.9695 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -0.1403 0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 5.2154 0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -0.5576 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 -0.5555 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.0492 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -0.0462 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 1.5557 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 1.4997 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 0.0209 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.0742 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 3.8236 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 3.7665 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1466 0.2158 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 0.1791 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 5.7571 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 5.7351 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 4,4'-Methylenedianiline > 101-77-9 > Training > 0.0001268551655 > 0.720868 > 0.4827586207 > -14.85561034 > -7.7103 > -10.4683 > 1.310344828 > 3.32187559914734 > 2.07 $$$$ MOLCODE 100710230 36 37 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 1.4541 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 0.4126 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -1.3724 0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 1.8320 1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 1.3709 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -0.6271 -2.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 -2.4179 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 1.6236 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 0.4491 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -1.9789 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 0.3722 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -0.5558 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 0.7468 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 2.0781 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 1.3949 -1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 0.5570 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 -1.7182 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1039 -1.2386 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 1.3269 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 2.9283 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 1.1090 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 2.4297 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -0.2976 -3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8638 -0.7152 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -3.3787 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -2.6231 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9349 2.5104 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 1.5593 2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 0.8166 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 -0.5809 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -1.9231 -1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -2.7398 -2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 0.2200 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -0.5136 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 M END > Dicyclohexylamine > 101-83-7 > Training > 0.0005300933066 > 0.745952 > 0.6388888889 > -11.69436389 > -7.8758 > -10.3456 > 1.055555556 > 3.52695900885521 > 2.42 $$$$ MOLCODE 100710230 29 30 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 1.4323 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.0214 0.8404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 0.7092 -0.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1259 1.1208 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 2.4640 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -0.8231 2.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 2.2763 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 3.6107 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -1.8086 3.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 0.2729 2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 3.5267 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 -1.7013 4.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 0.3588 4.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -0.6230 5.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -0.7643 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 -1.3454 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 1.3254 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 0.1448 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 2.5716 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 2.2003 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4976 4.5920 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 -2.6681 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.0786 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 4.4366 -0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0984 -2.4775 5.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8877 1.2183 4.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -0.5474 6.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 1 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 1,3-Diphenylguanidine > 102-06-7 > Training > 7.703867217e-05 > 0.764665 > 0.4482758621 > -15.33867931 > -7.4646 > -11.0596 > 1.379310345 > 3.10993145175889 > 4.46 $$$$ MOLCODE 100710230 35 34 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 1.4574 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -0.8417 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 0.3366 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 1.4193 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -2.3441 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 0.2003 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4139 2.8621 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -2.7749 -1.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2122 0.5417 2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7958 2.9725 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.0323 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 0.7242 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 1.7658 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 2.0157 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 -0.6796 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.5548 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 -0.3538 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 1.3815 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 0.9743 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 0.8288 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -2.9077 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -2.6191 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 0.8758 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -0.8504 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 3.4514 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 3.3129 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -2.5553 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -0.1350 3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3215 0.4309 2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 1.5944 2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 2.5463 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1107 4.0425 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 2.4169 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 M END > 2-(Dibutylamino)ethanol > 102-81-8 > Training > 0.0008623813342 > 0.85397 > 0.6571428571 > -11.14963143 > -7.9351 > -10.3621 > 1.057142857 > 3.13675069450056 > 4.02 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 0.5615 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.2411 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 2.4188 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 2.4060 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9103 3.5751 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 3.5789 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -0.6529 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7961 0.5678 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 -1.0752 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -0.0100 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 0.4904 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8558 1.6336 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 0.3283 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 2.4516 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 2.3998 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 4.4966 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8411 4.4964 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > N-Ethylaniline > 103-69-5 > Training > 0.0001738984948 > 0.738782 > 0.55 > -13.41391 > -7.7915 > -10.4691 > 1.2 > 3.65472712924359 > 3.71 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 1.2958 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 -1.1030 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 2.1486 -0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.2801 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 3.2601 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 2.3815 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 3.3755 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 4.4948 -0.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -0.8821 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 1.0687 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 1.8733 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 1.9206 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0739 2.0539 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 0.5069 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 4.0451 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 2.4631 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 4.4450 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > N-(4-Hydroxyphenyl) acetamide > 103-90-2 > Training > 7.911389773e-05 > 0.840114 > 0.45 > -14.887205 > -7.6407 > -10.55 > 1.45 > 6.20574471426822 > 4.88 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 2.2496 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 1.4861 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 3.4613 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 2.6969 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 3.7138 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 4.9750 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 0.4281 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 -1.0840 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.5720 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 2.0695 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 0.6958 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 4.2304 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 2.8673 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 5.4837 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 4.9707 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > p-Anisidine > 104-94-9 > Training > 0.0002659301939 > 0.71812 > 0.5 > -14.16773333 > -7.8589 > -10.6294 > 1.333333333 > 4.24650916240362 > 2.99 $$$$ MOLCODE 100710230 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -1.2182 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 1.3080 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -1.4572 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 0.7839 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 -0.4547 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 2.0895 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 1.5696 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 -2.0255 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 0.7015 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 2.3597 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -2.4798 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 -1.4976 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 0.5604 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8638 1.5824 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -0.1674 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -0.9645 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > Caprolactam > 105-60-2 > Training > 0.0009864829224 > 0.727711 > 0.5789473684 > -12.60619474 > -7.8122 > -10.436 > 1.210526316 > 4.06495365118306 > 5.01 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 -1.2081 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 1.2025 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 -1.2102 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -0.0045 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7730 -0.0160 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -0.0597 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 0.9335 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -0.8773 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 2.1603 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 -2.1612 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 2.1567 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -2.1644 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -0.7602 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 0.9890 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 -0.2999 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > p-Xylene > 106-42-3 > Training > 0.0009025834562 > 0.73422 > 0.5555555556 > -13.21726111 > -7.7642 > -10.5029 > 1.166666667 > 2.88481953996159 > 3.37 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -1.2053 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 1.2203 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.2071 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2757 0.0085 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 0.0137 -0.0448 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4033 -0.9622 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.8377 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3809 0.1316 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 2.1622 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 -2.1618 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 2.1760 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1359 -2.1597 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > p-Chlorotoluene > 106-43-4 > Training > 0.0005905310815 > 0.73276 > 0.4666666667 > -13.68750667 > -7.745 > -10.5014 > 1.4 > 3.27829027617957 > 3.43 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -1.2036 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 1.2322 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -1.2075 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 0.0184 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -0.0458 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 0.4043 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -1.0321 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 0.6443 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 2.1614 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -2.1613 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 2.1870 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -2.1474 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 0.8606 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > p-Cresol > 106-44-5 > Training > 0.0005103125829 > 0.841185 > 0.5 > -14.05628125 > -7.765 > -10.5221 > 1.3125 > 3.77678304480954 > 3.26 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 1.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -1.2083 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 1.2148 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.2049 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2389 0.0070 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 0.0139 0.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 0.8129 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 -0.8411 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 2.1727 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -2.1720 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 2.1787 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -2.1659 0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -0.8250 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 0.8290 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > p-Phenylenediamine > 106-50-3 > Training > 0.0004209838008 > 0.728706 > 0.5 > -14.6577875 > -7.4819 > -11.0776 > 1.3125 > 2.89109985691425 > 2.45 $$$$ MOLCODE 100710230 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 1.6443 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -1.6443 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.4979 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 -0.4974 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 0.4976 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 0.4977 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > 1,2-Dichloroethane > 107-06-2 > Training > 0.00491693704 > 0.777925 > 0.5 > -9.52425 > -7.5461 > -10.6777 > 1.625 > 3.93729155027236 > 2.86 $$$$ MOLCODE 100710230 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 1.2759 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -1.0089 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8747 -0.3425 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -0.7020 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 1.0443 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 2.1063 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 1.6390 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > Allyl alcohol > 107-18-6 > Training > 0.001897032888 > 0.853137 > 0.6 > -11.73282 > -7.8225 > -10.488 > 1.2 > 4.25123409256544 > 2.69 $$$$ MOLCODE 100710230 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 1.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 0.5755 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -0.5159 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -0.5167 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 0.5538 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -1.0542 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 1.3705 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6697 1.4643 1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > Ethylene glycol > 107-21-1 > Training > 0.002794501047 > 0.850604 > 0.6 > -11.40988 > -7.8195 > -10.5948 > 1.3 > 5.25673037429884 > 4.55 $$$$ MOLCODE 100710230 22 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -1.4459 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 0.8340 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0518 0.5710 1.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 2.2516 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 2.0910 -1.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -0.5732 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -0.5604 0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 1.1510 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -2.0751 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 -1.8669 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.4786 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 1.9099 -0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 0.4816 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 0.7350 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 0.0843 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 1.7101 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 2.5351 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 3.1804 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 1.4729 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > Hexylene glycol > 107-41-5 > Training > 0.001262861827 > 0.855026 > 0.6363636364 > -11.24015 > -7.8531 > -10.4619 > 1.136363636 > 3.89365443161694 > 4.9 $$$$ MOLCODE 100710230 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 1.2114 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -1.1136 -0.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 2.2755 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 1.0511 0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.9010 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5476 1.9312 0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 1.7161 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 2.3646 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 3.1493 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > Vinyl acetate > 108-05-4 > Training > 7.499103478e-05 > 0.723592 > 0.5 > -13.23926667 > -7.5963 > -10.5025 > 1.416666667 > 4.42935598569926 > 4.36 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 1.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -1.2083 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 1.2171 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -1.2033 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 2.5058 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2805 0.0027 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 0.8991 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 0.0155 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 -0.9144 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 2.1604 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -2.1619 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -2.1552 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 2.9726 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8692 3.2173 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 2.3632 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 0.0005 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > m-Xylene > 108-38-3 > Training > 0.0006789575409 > 0.734173 > 0.5555555556 > -13.21658333 > -7.7624 > -10.5032 > 1.166666667 > 3.07381525437404 > 3.28 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 1.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 -1.2159 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 1.2331 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 -1.1997 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 2.4410 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -0.0015 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 2.1614 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 -2.1694 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -2.1520 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 2.4073 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 3.2386 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 -0.0174 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > m-Chloroaniline > 108-42-9 > Training > 0.0002692805901 > 0.708659 > 0.4285714286 > -14.57733571 > -7.4561 > -11.0845 > 1.5 > 3.02025849721413 > 1.65 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 -1.2174 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 1.2266 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -1.1978 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 2.4375 0.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2116 -0.0043 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 0.8244 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -0.8395 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5631 2.1694 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -2.1778 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -2.1510 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7302 3.2237 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 2.3895 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3077 -0.0213 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > m-Phenylenediamine > 108-45-2 > Training > 0.0002279430852 > 0.712449 > 0.5 > -14.70811875 > -7.5002 > -11.0745 > 1.3125 > 3.07212397383332 > 3.43 $$$$ MOLCODE 100710230 12 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 1.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -1.2061 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 1.2120 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 -1.0731 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 2.3994 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 0.0992 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -2.2053 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -0.9232 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 3.1304 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -2.9834 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 1 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > Isocyanuric acid > 108-80-5 > Training > 8.81394101e-11 > 0.818432 > 0.25 > -17.38336667 > -6.7211 > 0 > 2 > 13.2492821336768 > 13.4 $$$$ MOLCODE 100710230 20 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4888 1.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 -0.7930 1.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 0.7843 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 2.2590 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 2.2113 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -0.4699 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 0.4557 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 -1.0527 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1745 1.9196 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 1.4828 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 -0.3546 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -1.7021 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 0.7859 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8258 0.2867 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2532 3.3251 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 1.8699 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 2.7472 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 2.7470 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > Cyclohexylamine > 108-91-8 > Training > 0.0008576080977 > 0.779477 > 0.65 > -11.529625 > -7.8045 > -10.4166 > 1.05 > 3.57275969782208 > 3.66 $$$$ MOLCODE 100710230 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -1.1807 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.3184 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 -1.0951 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 0.1482 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -0.9211 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 2.1694 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 -2.1593 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 2.2984 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1243 -2.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 0.2083 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > Phenol > 108-95-2 > Training > 1.219395641e-10 > 0.840811 > 0.4615384615 > -14.69562308 > -7.4714 > -11.0927 > 1.384615385 > 10.9229932603608 > 11.7 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.2162 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 1.1321 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 -1.2911 0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -0.1308 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.1148 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -0.8475 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 0.9563 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 2.1623 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 -2.1823 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 2.0475 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 -0.2232 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > 3-Methylpyridine > 108-99-6 > Training > 0.0007098170868 > 0.732402 > 0.5 > -14.06788571 > -7.7448 > -10.5007 > 1.285714286 > 3.59078277316585 > 3.75 $$$$ MOLCODE 100710230 19 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.3905 -1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -1.4144 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 1.1110 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 0.5597 1.4297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 0.7246 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 1.9073 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 1.8193 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.2343 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 -0.2325 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 1.4641 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -1.6929 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4752 -2.1379 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -1.4747 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 2.1061 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 0.4524 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 -0.2662 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > 2-Isopropoxyethanol > 109-59-1 > Training > 0.001585758813 > 0.846625 > 0.6315789474 > -11.20183158 > -7.7986 > -10.537 > 1.157894737 > 4.35098101657807 > 4.79 $$$$ MOLCODE 100710230 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 1.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 0.5897 -1.6551 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 2.3424 1.6552 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -0.5736 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -0.5515 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 0.6699 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8873 -1.0354 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 2.0162 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 1.3036 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > 1,3-Dibromopropane > 109-64-8 > Training > 0.001422247516 > 0.758044 > 0.5454545455 > -9.736563636 > -7.6224 > -10.4409 > 1.454545455 > 4.03747331050255 > 3.1 $$$$ MOLCODE 100710230 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 0.7845 -1.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 1.7728 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -0.4502 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 -0.5750 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -1.0357 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 0.3756 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 1.6870 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 1.1789 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 1.6770 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 2.8458 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > 2-Methoxyethanol > 109-86-4 > Training > 0.00194839666 > 0.848751 > 0.6153846154 > -11.23473846 > -7.8598 > -10.5865 > 1.230769231 > 4.62541386309187 > 4.67 $$$$ MOLCODE 100710230 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 -0.7912 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 0.6418 1.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 0.7397 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 0.2797 0.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 1.4153 2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 0.5721 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 -1.0450 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8357 -0.5080 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 1.9517 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 1.3950 -0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 1.9717 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -0.8032 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 -1.8439 1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -0.3323 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 2.3215 2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 1.7172 3.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 0.7131 3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > Isobutyl acetate > 110-19-0 > Training > 0.001672257417 > 0.736837 > 0.6 > -11.79015 > -7.8066 > -10.4143 > 1.2 > 3.7919176540939 > 4.31 $$$$ MOLCODE 100710230 118117 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5766 1.4020 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 2.7998 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1474 3.4560 -1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 2.9615 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 3.6356 -3.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 3.1043 -4.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 3.7442 -5.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 3.2297 -6.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 3.8299 -8.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 3.1500 -9.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 3.8683 -10.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3699 3.0972 -11.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 2.9978 -10.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 4.3362 -10.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0382 4.2216 -10.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7605 4.8115 -11.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5907 3.4631 -9.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0094 3.3316 -9.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4479 3.1700 -8.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0106 4.2072 -7.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7603 4.1813 -6.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0083 3.1944 -6.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3651 5.3531 -5.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9144 5.7295 -6.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6968 6.3554 -7.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 6.5405 -7.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 7.7538 -7.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 7.8146 -7.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 7.9866 -8.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 8.1899 -8.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 9.6022 -8.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 9.8165 -8.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 9.2172 -7.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 9.4526 -7.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 8.5128 -8.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 7.1424 -8.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 6.2247 -9.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8549 4.8550 -8.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 3.9378 -9.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 0.5226 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 0.5225 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 -1.0469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.5503 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.5502 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 1.9582 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 1.9598 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 0.8594 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 0.8317 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 3.4408 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 2.7544 0.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 4.5668 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 3.2687 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.8506 -2.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 3.1605 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 3.4735 -4.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1454 4.7427 -3.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 3.3039 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 1.9915 -4.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 3.5336 -6.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 4.8592 -5.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 2.1116 -6.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 3.4793 -6.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 4.9275 -8.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 3.7355 -8.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 2.0847 -9.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 3.1288 -8.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 4.0318 -10.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 4.8826 -10.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 2.0574 -11.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 3.5879 -12.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3424 2.2765 -11.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 2.5755 -9.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2753 4.8582 -11.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1852 4.9941 -10.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0043 3.0274 -9.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3692 2.4151 -10.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5173 4.2278 -10.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0599 2.1844 -7.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5740 3.1435 -8.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5327 5.0496 -7.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5127 5.0256 -4.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0183 6.2463 -6.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2762 4.8092 -6.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6024 6.4488 -5.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1579 5.6884 -8.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 7.3437 -7.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1138 6.6542 -8.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 5.6191 -7.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0904 8.6844 -7.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9022 7.7309 -6.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 8.6721 -6.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 6.8766 -6.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 8.8559 -9.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 7.0695 -9.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 7.4614 -8.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 7.9641 -9.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 10.3208 -9.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 9.8388 -7.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 9.3743 -9.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 10.9194 -8.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 8.1161 -7.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 9.6752 -6.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1875 10.5108 -7.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 9.3380 -6.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 8.9567 -8.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 8.4123 -9.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 6.6902 -7.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5847 7.2393 -7.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 6.1250 -9.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 6.6758 -9.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 4.4061 -8.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 4.9569 -7.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 3.8048 -10.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 2.9344 -8.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 4.3563 -9.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 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 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 10 63 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 66 1 0 0 0 0 12 67 1 0 0 0 0 13 68 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 14 71 1 0 0 0 0 15 72 1 0 0 0 0 15 73 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 20 78 1 0 0 0 0 21 79 1 0 0 0 0 21 80 1 0 0 0 0 22 81 1 0 0 0 0 22 82 1 0 0 0 0 23 83 1 0 0 0 0 26 84 1 0 0 0 0 26 85 1 0 0 0 0 27 86 1 0 0 0 0 27 87 1 0 0 0 0 28 88 1 0 0 0 0 28 89 1 0 0 0 0 29 90 1 0 0 0 0 29 91 1 0 0 0 0 30 92 1 0 0 0 0 30 93 1 0 0 0 0 31 94 1 0 0 0 0 31 95 1 0 0 0 0 32 96 1 0 0 0 0 32 97 1 0 0 0 0 33 98 1 0 0 0 0 33 99 1 0 0 0 0 34100 1 0 0 0 0 34101 1 0 0 0 0 35102 1 0 0 0 0 35103 1 0 0 0 0 36104 1 0 0 0 0 36105 1 0 0 0 0 37106 1 0 0 0 0 37107 1 0 0 0 0 38108 1 0 0 0 0 38109 1 0 0 0 0 39110 1 0 0 0 0 39111 1 0 0 0 0 40112 1 0 0 0 0 40113 1 0 0 0 0 41114 1 0 0 0 0 41115 1 0 0 0 0 42116 1 0 0 0 0 42117 1 0 0 0 0 42118 1 0 0 0 0 M END > N-(2-Octadecanoylaminoethyl)octadecanamide > 110-30-5 > Training > 0.0001240052686 > 0.738936 > 0.6440677966 > -11.49897542 > -7.8125 > -10.4281 > 1.059322034 > 3.88816437577266 > 1.65 $$$$ MOLCODE 100710230 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 0.3699 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 2.0725 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 0.5052 -2.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3602 -0.5458 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3647 -0.5617 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 0.7085 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -1.0265 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6723 1.3240 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 2.0130 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 0.5113 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 3.0822 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 2.2019 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 1.4720 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 M END > Valeraldehyde > 110-62-3 > Training > 0.001752511143 > 0.739293 > 0.625 > -11.39985625 > -7.8392 > -10.3948 > 1.125 > 3.52233552424015 > 3.23 $$$$ MOLCODE 100710230 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 0.5128 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 2.2444 -0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 1.8802 1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 -0.5518 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -0.5467 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 0.6313 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -1.0472 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 1.3434 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 1.9170 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 0.3585 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.0285 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 1.8331 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8682 2.3450 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 1,4-Butanediol > 110-63-4 > Training > 0.00229113315 > 0.854466 > 0.625 > -11.30813125 > -7.8569 > -10.4561 > 1.1875 > 4.36148334875017 > 4.57 $$$$ MOLCODE 100710230 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.3689 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 1.3063 0.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 1.7778 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -0.5242 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -0.5757 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 2.0349 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 1.9084 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 0.2607 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -0.3667 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 2.2056 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 2.0185 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 2.5148 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 1.8774 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 2-Ethoxyethanol > 110-80-5 > Training > 0.001284478077 > 0.853438 > 0.625 > -11.2199125 > -7.8717 > -10.5488 > 1.1875 > 4.30432256631058 > 4.88 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 1.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 0.7298 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 2.3024 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 1.9993 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -0.5455 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 -0.5499 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 0.4952 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -1.0551 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6443 1.3854 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 1.8496 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 0.0710 -2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1588 0.9399 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 3.2543 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 2.6874 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > Cyclohexene > 110-83-8 > Training > 0.00152171679 > 0.727972 > 0.625 > -11.88166875 > -7.7778 > -10.4208 > 1.0625 > 3.16942263593948 > 2.82 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 1.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 1.3055 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 2.2357 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 2.2443 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -0.5371 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -0.5746 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -0.5895 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -0.5211 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 1.6854 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 1.6758 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 1.9642 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 3.2696 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 1.9944 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 3.2783 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > Piperazine > 110-85-0 > Training > 0.0009858066231 > 0.768628 > 0.625 > -11.982775 > -7.7129 > -10.5106 > 1.125 > 4.38516742413087 > 4.83 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6034 1.3203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.8373 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 2.1883 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 2.1669 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -0.5699 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -0.5301 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -1.0185 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 0.3348 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.7303 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.8523 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 3.2419 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 2.6821 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 2.6527 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > Morpholine > 110-91-8 > Training > 0.001093257396 > 0.768599 > 0.6 > -12.03904667 > -7.8399 > -10.496 > 1.2 > 4.11056359081376 > 4.04 $$$$ MOLCODE 100710230 65 64 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 1.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3819 -0.7892 -14.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4768 -1.0184 -12.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 -0.5355 -13.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 -0.7791 -12.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 -0.2902 -12.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -0.5528 -11.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0176 0.4109 -9.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 0.1420 -8.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 1.0678 -7.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 0.9801 -6.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -0.0688 -6.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 0.4149 -5.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 -0.6871 -4.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -1.5966 -3.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 -0.9873 -2.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -1.8426 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 -1.1672 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 2.4120 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 2.8236 -3.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 2.2841 -2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4748 3.1076 -1.9046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 3.0411 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4143 -1.1504 -13.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 -1.3367 -15.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4355 0.2978 -14.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 -2.1119 -12.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 -0.4829 -12.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 -1.0640 -14.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 0.5602 -13.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -0.2548 -11.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 -1.8756 -11.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -0.8080 -13.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 0.8085 -12.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -1.6055 -10.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -0.4612 -11.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 1.4646 -10.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 0.3167 -9.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 0.2406 -9.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -0.9197 -8.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 1.8716 -7.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2394 1.7074 -5.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.9663 -5.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 -0.4054 -7.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 1.2535 -5.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 0.8343 -4.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 -0.2268 -4.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -1.3035 -5.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 -1.8208 -3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -2.5735 -3.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -0.8653 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 0.0401 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -2.0648 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -2.8230 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -0.8224 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -1.8890 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 3.0691 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 2.2295 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2893 2.9722 -3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 2.3802 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 1.1971 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 2.2346 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 4.1177 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 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 18 1 0 0 0 0 18 19 1 0 0 0 0 2 20 1 0 0 0 0 19 20 1 0 0 0 0 3 21 1 0 0 0 0 22 23 1 0 0 0 0 21 25 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 M END > 2,3-Dihydroxypropyl oleate > 111-03-5 > Training > 0.0003848989988 > 0.843319 > 0.6153846154 > -11.77562615 > -7.8288 > -10.3902 > 1.138461538 > 3.93914531981396 > 3.81 $$$$ MOLCODE 100710230 23 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 1.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.3912 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 1.4460 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -2.4571 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4297 -1.5484 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 1.1829 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 2.3821 -2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -0.5579 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -0.5548 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 0.5361 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 0.5415 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 1.9494 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 1.9678 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 2.4510 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 0.6810 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -0.6834 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 0.3124 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 0.8916 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 3.2496 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 2.6877 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 2.1453 -3.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 M END > Heptanoic acid > 111-14-8 > Training > 0.0006735457548 > 0.837081 > 0.6086956522 > -11.7775913 > -7.8222 > -10.4475 > 1.173913043 > 4.29416067489728 > 4.84 $$$$ MOLCODE 100710230 21 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0763 0.1044 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 1.9231 1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 0.0644 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 0.2139 -2.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 2.3053 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 2.7284 3.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -0.5651 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -0.5320 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 2.0943 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 1.4202 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8645 -0.1155 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9781 1.0405 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -0.7545 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 1.4348 1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 3.1529 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 1.8803 3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 3.0520 3.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 3.5750 3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > 2-Ethoxyethyl acetate > 111-15-9 > Training > 0.001748949797 > 0.736374 > 0.5714285714 > -12.0832619 > -7.8575 > -10.5398 > 1.285714286 > 3.49848291567188 > 4.74 $$$$ MOLCODE 100710230 24 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 1.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 0.2558 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 2.0427 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -0.9889 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 1.5316 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 -0.7247 -3.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.5579 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.5556 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 -0.9904 0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 0.7852 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 2.0425 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 1.3357 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 1.0775 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 0.5995 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 3.1522 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 1.8710 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 -1.8067 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -1.3563 -2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 2.0384 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 0.4309 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 1.7305 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -0.3554 -3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 1-Heptanol > 111-70-6 > Training > 0.001267277553 > 0.854816 > 0.6666666667 > -10.91232083 > -7.8676 > -10.4798 > 1.041666667 > 3.11990676711954 > 3.48 $$$$ MOLCODE 100710230 22 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 1.4505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -1.3173 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6422 2.0135 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -1.1658 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 2.2582 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 -2.4172 -0.1135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -0.5492 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -0.5272 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 1.5076 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2984 2.0698 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -1.9117 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.8328 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 2.9786 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 1.3087 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -0.4305 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -0.8179 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 3.0699 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 2.5607 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 1.3316 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -2.7216 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 M END > Ethylene glycol monobutyl ether > 111-76-2 > Training > 0.002065468865 > 0.854252 > 0.6363636364 > -11.19489545 > -7.867 > -10.481 > 1.136363636 > 3.78916868077302 > 4.69 $$$$ MOLCODE 100710230 41 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 1.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 0.4049 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 1.3611 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.2215 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 2.7458 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 1.1817 -2.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2559 -0.6561 -0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 3.4041 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 1.0751 -2.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 4.7753 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 5.4510 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 6.0070 -2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0485 6.6935 -4.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -0.5647 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -0.5462 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 -1.0281 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 0.6982 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 1.9469 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 1.9676 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -0.2337 -2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 1.4737 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 0.7873 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 0.8085 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7684 2.6690 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 3.3917 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 3.4944 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 2.7585 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 1.9502 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 1.1353 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8893 0.1090 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 4.6733 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7796 5.4207 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 6.2898 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6938 4.7226 -3.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 6.7340 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 5.1757 -3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 7.0945 -4.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 7.5434 -4.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3697 5.9795 -5.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > Methyl dodecanoate > 111-82-0 > Training > 0.00160297421 > 0.738959 > 0.6341463415 > -11.46192439 > -7.812 > -10.4297 > 1.097560976 > 3.67115590693183 > 2.14 $$$$ MOLCODE 100710230 26 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 1.4365 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 1.1840 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 2.4148 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7337 2.1655 3.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 1.4073 4.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 2.3845 5.1199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -1.0471 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 0.5253 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 0.5194 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -0.5496 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 -0.5526 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 1.9663 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 1.9451 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.6615 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 2.4350 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 0.3394 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 0.8622 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 2.7664 2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 3.2421 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 3.1497 4.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 1.5732 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 0.5196 4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 1.0821 5.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > 1-Chlorooctane > 111-85-3 > Training > 0.001806305324 > 0.776055 > 0.6538461538 > -10.62721154 > -7.8125 > -10.4463 > 1.076923077 > 3.71897678334177 > 1.78 $$$$ MOLCODE 100710230 27 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 1.4035 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 2.8130 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6418 2.8434 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 2.4816 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 2.5803 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 4.2952 1.3944 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 0.5219 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -1.0470 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 0.5232 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -0.5502 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8836 -0.5502 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 1.9593 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 1.9597 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 0.8549 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 0.8478 0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 3.3576 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 3.3628 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 2.1373 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 3.8747 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 3.1549 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 1.4303 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1972 2.0210 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1738 2.1382 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5206 4.1725 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > 1-Mercaptooctane > 111-88-6 > Training > 0.0003931707938 > 0.924573 > 0.6666666667 > -10.50402593 > -8.0517 > -10.4539 > 1.037037037 > 2.47766127461681 > 1.08 $$$$ MOLCODE 100710230 33 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5775 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.3953 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5364 2.0700 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -2.2424 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 1.5942 2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 -3.2493 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 2.2480 3.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -4.4471 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 1.6646 4.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -0.5456 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -0.5638 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8895 0.5006 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 0.6037 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 2.0325 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 1.3555 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -1.9082 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -1.2994 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4504 1.8742 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 3.1806 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -2.7915 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 -1.5769 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 0.4811 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6446 1.8390 1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3756 -3.5941 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -2.7511 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 2.0645 4.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4119 3.3561 3.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -4.1368 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -4.9892 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -5.1548 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 2.1075 5.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 M END > 1-Decanol > 112-30-1 > Training > 0.001433646562 > 0.85656 > 0.6666666667 > -10.96938485 > -7.8859 > -10.4761 > 1.03030303 > 2.91033622083795 > 1.84 $$$$ MOLCODE 100710230 42 41 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 1.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 2.0663 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 3.4540 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 3.4477 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5962 3.2234 -2.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 4.4799 -3.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 4.2246 -5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 5.4815 -5.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4572 5.2650 -7.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 4.5117 -8.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 4.3451 -9.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 3.5634 -10.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 0.5452 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.4968 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3868 -1.0474 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -0.5640 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -0.5447 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 1.3391 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5689 2.0229 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 1.4284 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 2.1424 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 4.0385 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 3.9863 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5238 2.6440 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 4.4270 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6613 2.8701 -2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 2.4109 -3.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 5.2868 -3.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 4.8529 -3.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 3.4170 -5.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 3.8532 -5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 5.8504 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 6.2840 -5.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 6.2636 -7.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 4.7046 -7.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 3.4997 -7.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 5.0617 -8.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9721 3.7776 -9.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1638 5.3489 -10.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 3.9874 -10.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 M END > Tridecan-1-ol > 112-70-9 > Training > 0.001231354148 > 0.85467 > 0.6666666667 > -11.01259286 > -7.8667 > -10.483 > 1.023809524 > 2.89467753521062 > 2.57 $$$$ MOLCODE 100710230 68 67 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 1.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 2.0684 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1563 1.5842 -2.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 2.2709 -3.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 1.7245 -4.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 2.3968 -5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3789 3.7590 -5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 3.6659 -5.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 5.0409 -5.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 4.9481 -5.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 6.3090 -5.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9197 6.9754 -4.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 8.3222 -4.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 8.9915 -3.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 10.3415 -3.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 10.2503 -3.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 9.9740 -1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 9.8769 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3455 9.6229 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2995 10.8551 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5851 12.0207 0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9013 10.6273 1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -1.0478 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 0.5169 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 0.5252 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 -0.5442 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 -0.5653 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 1.3498 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 2.0304 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 1.8855 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1521 3.1779 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 1.7810 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 0.4744 -2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 3.3742 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1295 2.1304 -4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 0.6227 -4.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 1.8493 -4.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 2.5070 -6.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 1.7325 -6.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 4.3320 -6.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 4.3392 -4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 3.0855 -5.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 3.1036 -6.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 5.6223 -6.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 5.6021 -4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 4.3793 -6.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 4.3647 -5.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 6.1917 -6.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 6.9704 -6.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8588 7.1080 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 6.3144 -3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 8.1893 -4.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 8.9814 -5.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 9.1283 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 8.3218 -2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 10.9013 -4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 10.9395 -2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 9.4455 -3.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 11.2191 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8522 9.0187 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 10.7957 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1342 9.0369 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2507 10.8259 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4221 9.3061 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7695 8.8018 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9102 11.4607 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 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 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 24 68 1 0 0 0 0 M END > Docosanoic acid > 112-85-6 > Training > 0.0009051740196 > 0.818037 > 0.6470588235 > -11.35518676 > -7.8169 > -10.4366 > 1.058823529 > 3.44498057785675 > 2.97 $$$$ MOLCODE 100710230 29 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 1.8748 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 3.2164 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 4.1374 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 3.7163 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 2.3760 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1143 5.7715 0.2116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -0.7076 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -1.6283 1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -2.2777 3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6274 -2.0051 3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 -1.0837 3.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -0.4362 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -2.7961 5.0439 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -0.8294 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 0.0813 -2.7354 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 -1.2187 -1.1978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -2.3623 -1.3505 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2875 0.5172 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 1.1721 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 3.5422 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 4.4368 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 2.0428 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -1.8373 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -3.0005 3.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -0.8671 3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 0.2937 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 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 6 7 2 0 0 0 0 3 8 2 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 10 15 2 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 2 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > Kelthane > 115-32-2 > Training > 6.084921418e-06 > 0.839881 > 0.3103448276 > -14.51587241 > -7.388 > -11.0297 > 1.827586207 > 4.26350409994059 > 4.1 $$$$ MOLCODE 100710230 21 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 1.3266 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 0.8762 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 2.1749 1.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 2.0821 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 3.4520 -1.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 0.2405 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -0.5769 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 -0.5158 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 0.6073 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 2.3310 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 1.6391 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -0.0841 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 0.7196 1.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 2.4573 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 2.9980 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 1.5658 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 1.9813 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 3.8323 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 M END > 2-Amino-2-ethylpropanediol > 115-70-8 > Training > 0.0006767420099 > 0.851355 > 0.619047619 > -11.60795238 > -7.8268 > -10.4877 > 1.19047619 > 4.56106042931406 > 4.95 $$$$ MOLCODE 100710230 26 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 -0.3683 1.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -0.7767 -1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -0.5883 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0316 2.1017 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 0.3589 2.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -1.6561 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 3.1663 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 1.0736 3.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 -2.2649 -1.8321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 2.4874 -2.8232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 0.0056 4.5609 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -1.0277 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 0.2261 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 2.5988 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 1.2762 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -0.3836 3.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0374 1.1141 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6506 -2.5249 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -1.2306 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8233 3.8086 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 3.7870 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 1.5273 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 1.8648 4.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > Tris(2-chloroethyl) phosphate > 115-96-8 > Training > 0.001457977074 > 0.778676 > 0.4615384615 > -11.32013846 > -7.6989 > -10.5019 > 1.653846154 > 3.98573132314142 > 4.31 $$$$ MOLCODE 100710230 66 66 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 1.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -1.2705 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 -1.2589 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 -1.7945 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 -1.9214 -1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -1.0024 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 -1.1655 2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -2.9651 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -3.0865 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -0.1704 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2544 -2.3323 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -0.4435 2.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -1.2575 3.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2717 -3.6091 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4714 0.3444 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -2.3405 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 0.2390 3.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 1.2061 1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 1.0148 4.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3452 1.7475 1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 0.0769 4.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 1.9994 2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -0.2073 5.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 3.0488 3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -1.1702 6.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -0.4691 7.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -1.6128 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 -2.0025 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -1.5003 -2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 -0.4048 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7618 -3.3585 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 -3.5895 -2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 -0.7829 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 0.7008 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 -2.5412 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -3.1726 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -4.5262 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1722 -0.5192 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 0.9419 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9125 -1.5094 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -2.2130 -2.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 -3.3086 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 0.9272 3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4378 -0.5298 4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2504 2.0563 2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 0.6013 2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.6020 5.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 2.3759 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0752 0.9143 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 2.3767 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -0.8861 3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 0.5361 3.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 2.5040 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 1.4341 1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 0.7577 6.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 -0.6465 5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 2.5998 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9856 3.5679 4.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 3.8113 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -1.8719 6.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -1.8021 5.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 0.2610 6.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -1.2109 7.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 0.0886 8.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 17 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 21 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 27 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > Bis(2-ethylhexyl) phtalate > 117-81-7 > Training > 1.923910256e-05 > 0.739058 > 0.5757575758 > -12.50284848 > -7.8397 > -10.3866 > 1.196969697 > 4.96528770149028 > 6.19 $$$$ MOLCODE 100710230 96 96 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -1.2600 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 1.2163 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -1.2399 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 2.4230 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.2094 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 -2.2908 -0.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 2.4226 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -2.1549 0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 -1.4836 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -2.3845 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -3.4290 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 -2.4540 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 -3.4569 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -3.6004 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 -3.0204 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5231 -3.7149 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -2.8468 2.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -4.3757 -2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 -4.1696 3.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 -5.8845 -2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -3.9956 4.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -6.5450 -3.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5076 -3.7667 4.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 -6.5808 -5.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2222 -5.0393 3.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3083 -7.2729 -6.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7066 -5.8348 5.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 -7.3032 -7.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4208 -7.1074 4.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 -7.9929 -8.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8483 -6.8803 4.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5401 -9.5048 -8.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8008 -6.6929 5.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8799 -10.0754 -8.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2130 -6.4664 4.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 1.2089 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 1.2068 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 3.3749 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9521 3.3740 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 -3.2997 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 -2.2393 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -4.1437 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -3.6596 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1876 -1.4856 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 -2.5861 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -4.5030 2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -2.7928 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0487 -4.5602 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2394 -3.4438 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2247 -3.7715 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7142 -2.0476 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 -4.3022 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 -2.6894 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -2.2073 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6316 -2.3001 2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 -3.9836 -2.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4314 -4.0993 -3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 -4.8252 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 -4.6948 3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 -6.1623 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8722 -6.2793 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7441 -3.1259 5.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 -4.9084 5.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -7.5961 -3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -6.0043 -4.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5175 -3.0514 3.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 -3.2789 5.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 -7.1167 -4.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 -5.5349 -5.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5386 -5.6756 3.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1016 -4.7721 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -6.7390 -6.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 -8.3199 -5.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3906 -5.1990 5.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 -6.1020 5.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1474 -7.8190 -7.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 -6.2492 -7.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4196 -7.8193 5.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8491 -7.6000 3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 -7.6699 -9.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -7.6571 -8.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1841 -7.7638 3.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8963 -5.9826 3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -9.9273 -9.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -9.8275 -7.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4692 -5.8199 6.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7673 -7.5995 6.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6863 -9.6905 -8.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8624 -11.1896 -8.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 -9.7983 -9.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8994 -6.3356 5.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5706 -7.3356 4.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2730 -5.5508 4.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 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 2 0 0 0 0 5 10 1 0 0 0 0 7 10 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 8 13 1 0 0 0 0 11 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 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 7 41 1 0 0 0 0 10 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 36 89 1 0 0 0 0 36 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 38 96 1 0 0 0 0 M END > Ditridecyl phtalate > 119-06-2 > Training > 3.607205201e-06 > 0.738949 > 0.6041666667 > -12.08549687 > -7.8178 > -10.4731 > 1.135416667 > 6.12362706589594 > 6.44 $$$$ MOLCODE 100710230 57 58 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 1.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 -0.4986 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1759 0.4884 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 2.1132 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 1.9234 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -0.9111 2.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -0.5113 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 0.4900 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 1.5847 2.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 3.3925 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6076 3.1874 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -1.0375 2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.0058 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 1.0302 -2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 4.2629 2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 3.8983 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 3.7748 -2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 -2.4987 2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -0.2084 3.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -0.9710 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 5.5854 2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 4.5427 2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 3.6515 3.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 -0.5498 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -0.5663 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 0.8852 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 1.3503 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -1.6839 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 0.9111 2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 0.0118 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2698 0.5106 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 0.9081 -3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 2.1218 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 4.8941 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 3.8686 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 4.7955 -2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 3.1410 -3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6968 -2.9039 3.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -2.5939 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -3.1084 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 -0.2768 3.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 -0.5856 4.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3805 0.8623 3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 -1.3773 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 0.0839 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -1.5818 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 6.2343 3.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2845 5.3968 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 6.1322 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 5.0825 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 5.1749 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 3.5846 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 4.3568 4.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 2.6911 3.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 3.4544 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 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 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 6,6'-Di-tert-butyl-2,2'-methylenedi-p-cresol > 119-47-1 > Training > 0.0001348401848 > 0.830904 > 0.5614035088 > -13.01133333 > -7.8531 > -10.4346 > 1.192982456 > 3.28940569777255 > 1.63 $$$$ MOLCODE 100710230 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 1.3762 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 2.3897 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -1.3759 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2177 -2.3898 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 2.5912 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 3.5996 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -2.5908 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -3.5997 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 3.7015 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -3.7013 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 0.5011 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 2.3041 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -0.5007 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -2.3045 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 2.6732 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 4.4755 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 -2.6726 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -4.4757 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 4.6582 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6841 -4.6579 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > Benzophenone > 119-61-9 > Training > 7.347921684e-06 > 0.637567 > 0.4166666667 > -15.51746667 > -7.4582 > -11.0702 > 1.416666667 > 5.92377464579086 > 5.17 $$$$ MOLCODE 100710230 32 33 0 0 0 0 0 0 0 0999 V2000 3.5250 -0.4967 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 -0.7400 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 0.7436 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 0.9170 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -0.1029 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -1.3241 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -1.5202 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 0.1029 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5882 -0.9170 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 -0.7436 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 0.4967 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 0.7400 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 1.5202 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 1.3241 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -1.8506 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 1.8506 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4667 0.0784 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 -1.4745 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 -0.0784 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 1.4745 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 1.8786 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6066 -2.1356 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -2.4894 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -1.8786 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 2.4894 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6066 2.1356 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -1.5343 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2444 -2.7444 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 -2.1620 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 2.1621 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 2.7443 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 1.5342 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 18 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 22 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 19 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 15 29 1 0 0 0 0 15 28 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > o-Tolidine > 119-93-7 > Training > 0.0001840561735 > 0.734779 > 0.5 > -14.53764688 > -7.8176 > -10.5069 > 1.28125 > 3.16095642368848 > 3.54 $$$$ MOLCODE 100710230 24 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 1.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -1.2732 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0315 -1.2608 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 -1.6948 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -2.0252 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -2.8727 1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -3.2031 -1.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -3.6247 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 -4.8980 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 -4.8981 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 -6.0321 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -3.6374 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -1.8697 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 -1.8093 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -0.9920 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -1.0939 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -1.6864 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -3.2115 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -3.8041 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 -3.0292 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -3.0881 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1176 -3.9065 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > Dimethyl terephtalate > 120-61-6 > Training > 3.014301582e-05 > 0.701053 > 0.4166666667 > -14.9242625 > -7.7935 > -10.6277 > 1.541666667 > 5.05064496367599 > 5.09 $$$$ MOLCODE 100710230 21 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 -0.6527 1.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -1.1244 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 -1.9273 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9858 -1.2995 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 -2.8743 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 -0.4842 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -2.2524 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -3.0415 -2.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -3.7158 -3.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -3.5576 -3.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -4.5290 -4.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -0.0527 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.8068 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -0.5427 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 0.5926 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 -0.8342 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 -2.3796 -2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8787 -3.7924 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 M END > 4-Nitrotoluene-2-sulphonic acid > 121-03-9 > Training > 0.0006323840476 > 0.786572 > 0.3333333333 > -15.38109048 > -7.6344 > -10.4348 > 1.80952381 > 3.88353722052488 > 4.95 $$$$ MOLCODE 100710230 25 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 0.3871 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 2.3600 -0.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 1.0948 0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 3.4720 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 2.2489 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 4.6899 -0.8133 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 3.4565 -0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 2.1809 0.6206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 5.8320 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6534 5.7712 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -0.7484 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 -1.0530 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 0.6828 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 0.3062 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7908 -0.2877 2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 1.4385 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5635 4.6075 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 5.9945 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 6.7191 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 4.9291 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 5.6390 -3.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 6.7275 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 9 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 M END > 6-Chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine > 122-34-9 > Training > 0.0001866412934 > 0.738116 > 0.48 > -13.755572 > -7.8043 > -10.4561 > 1.44 > 3.68247572243159 > 4.37 $$$$ MOLCODE 100710230 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 -0.8345 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 0.7440 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 1.0741 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 2.4728 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 -0.9143 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 0.6562 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 2.2158 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 3.6032 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2158 -0.1689 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 3.4846 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -0.7406 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -1.4323 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 1.3871 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 0.0836 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 2.5956 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -1.5704 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0824 1.2421 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0539 2.1132 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 4.6003 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 -0.2330 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 4.3821 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 1 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 M END > Diphenylamine > 122-39-4 > Training > 7.407546554e-05 > 0.670351 > 0.4583333333 > -15.18263333 > -7.4833 > -11.067 > 1.333333333 > 2.60947955979459 > 3.59 $$$$ MOLCODE 100710230 33 33 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -1.2325 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 0.8662 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 1.1362 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -1.2755 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 0.7394 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 2.0154 -1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 -0.0915 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 1.7437 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 1.9660 -2.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 1.3973 1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 0.3525 2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 0.0125 3.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -0.8311 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2399 2.1577 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -2.1684 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 2.0722 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 -2.2460 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 0.8965 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -0.3002 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 2.9698 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9025 -0.1271 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 2.7612 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 1.7956 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 1.0267 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 2.3263 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1874 0.7319 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0487 -0.5752 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6215 -0.7564 4.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 0.9196 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.3924 3.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 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 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > Amylcinnamic aldehyde > 122-40-7 > Training > 0.0001435162667 > 0.738675 > 0.5454545455 > -13.16545758 > -7.8071 > -10.4703 > 1.212121212 > 3.6008083509068 > 2.58 $$$$ MOLCODE 100710230 26 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -1.2293 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 0.9607 0.7844 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1289 1.1569 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -1.2478 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 1.5053 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 -0.0591 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 1.7782 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 1.8847 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 2.4223 -1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 2.5354 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 2.8049 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 -0.9321 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 2.1704 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -2.1811 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1786 0.6377 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 2.0987 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -2.2116 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 -0.0811 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.4907 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 1.6814 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 2.6315 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 2.8343 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 3.3153 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > Hydrazobenzene > 122-66-7 > Training > 2.132675271e-06 > 0.730425 > 0.4615384615 > -15.06716154 > -7.4886 > -11.0786 > 1.346153846 > 6.75933578563481 > 5.23 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.2112 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 1.2265 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 -1.2056 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2036 0.0109 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5775 0.0911 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.8149 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3983 -0.8410 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 2.1764 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -2.1741 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 2.1723 -0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 -2.1554 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 -0.8102 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 4-Aminophenol > 123-30-8 > Training > 0.0002603895957 > 0.842959 > 0.4666666667 > -14.8812 > -7.4726 > -11.0797 > 1.4 > 3.18788364258125 > 2.91 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 1.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 -1.1809 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 1.3296 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -1.1095 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5249 0.1488 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 -0.9215 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 2.1690 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 -2.1596 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 2.3083 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 -2.0203 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 1.0703 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > Hydroquinone > 123-31-9 > Training > 3.770207886e-11 > 0.841584 > 0.4285714286 > -15.12797143 > -7.4457 > -11.0954 > 1.5 > 10.7916758741114 > 10.7 $$$$ MOLCODE 100710230 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 1.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -1.1896 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -1.0065 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 0.8684 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -2.1005 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -1.2225 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.2234 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 M END > N-Methylformamide > 123-39-7 > Training > 0.002278416222 > 0.717167 > 0.5555555556 > -12.76122222 > -7.8081 > -10.5422 > 1.333333333 > 4.43212252311038 > 4.64 $$$$ MOLCODE 100710230 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5918 1.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 0.8866 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 0.4357 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -1.3436 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 1.7976 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 2.1208 0.9889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -0.5476 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 -0.5664 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 0.7895 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 1.9523 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 0.5871 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.4057 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 -0.3371 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1902 0.5539 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7534 -1.6054 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 1.1165 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 2.8459 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 1.7298 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M END > Diacetone alcohol > 123-42-2 > Training > 0.0002385172703 > 0.85484 > 0.6 > -11.74992 > -7.8186 > -10.4305 > 1.2 > 4.41936951880679 > 5.62 $$$$ MOLCODE 100710230 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5746 1.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 0.3193 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0638 1.3823 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8742 -0.7979 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 0.4437 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 2.5347 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4436 -1.8890 2.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -0.5466 3.2418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 -0.5463 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -0.5554 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 0.7513 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -1.0108 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 1.9996 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 1.9231 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 0.4578 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 1.2655 1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 3.2357 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 -1.3093 3.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > Adipic acid > 124-04-9 > Training > 0.0002289895165 > 0.836299 > 0.5 > -13.28207 > -7.7024 > -10.4284 > 1.45 > 4.67364442898453 > 4.9 $$$$ MOLCODE 100710230 24 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1158 0.2618 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 1.4027 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -0.9711 2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7655 0.8159 -1.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 -1.9980 1.8611 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -0.5474 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 -0.5608 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.9905 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 0.7852 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 1.9424 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 1.9730 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 1.0651 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 0.6416 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 0.8079 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 2.4721 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -0.6148 3.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -1.4321 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 1.0213 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 1.1522 -1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 -2.7161 2.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 -1.6202 1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 1,6-Hexanediamine > 124-09-4 > Training > 0.00126211612 > 0.77267 > 0.6666666667 > -11.2521125 > -8.0084 > -10.3766 > 1.041666667 > 3.39686723974323 > 3.52 $$$$ MOLCODE 100710230 5 4 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 1.7776 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -1.0284 -1.4501 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -0.4883 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > Dibromochloromethane > 124-48-1 > Training > 2.054587936e-10 > 0.750817 > 0.2 > -8.19424 > -7.2776 > -10.7728 > 2.6 > 11.2813710429622 > 11.3 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 1.7007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -0.5496 -1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -0.5451 1.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 1.4091 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 2.3853 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 -0.4151 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -0.6656 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6692 2.0438 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 2.0268 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 1.5912 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5181 1.5668 1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 3.3158 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 2.6904 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > Sulfolane > 126-33-0 > Training > 0.004794570439 > 0.737378 > 0.5333333333 > -11.80023333 > -7.6788 > -10.2912 > 1.4 > 3.96196802153407 > 4.32 $$$$ MOLCODE 100710230 44 43 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 1.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 2.4177 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 3.7617 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 4.8427 -1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 6.1885 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 -0.7285 1.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 -0.6773 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -2.0910 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -2.0949 1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5756 -1.8978 2.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -0.6774 -1.2932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -1.5657 -1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -2.0770 -3.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -1.2563 -4.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 0.0730 -4.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 2.1177 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 2.4215 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 3.7024 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 4.0005 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 4.8841 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 4.5886 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 6.9725 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 6.1734 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 6.4710 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5479 -0.0652 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 -0.1811 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -2.7054 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -2.5567 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 -3.0779 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 -1.2941 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 -2.6952 3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 -1.9392 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 -0.9075 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -2.4118 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 -1.0145 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -3.1346 -3.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -2.0889 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -1.8405 -5.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 -1.0931 -4.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 0.6394 -3.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 0.6838 -5.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -0.0713 -4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 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 11 12 1 0 0 0 0 1 13 1 0 0 0 0 13 14 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 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > Tributyl phosphate > 126-73-8 > Training > 0.001111652673 > 0.738241 > 0.6136363636 > -11.22415 > -7.8198 > -10.4795 > 1.181818182 > 3.41215622426188 > 3.21 $$$$ MOLCODE 100710230 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -1.1453 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 0.0018 -0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7498 1.2548 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 1.9187 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 1.9180 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -1.1538 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -2.1320 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 3 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > Methacrylonitrile > 126-98-7 > Training > 0.0012865824 > 0.731451 > 0.5 > -13.57692 > -7.7257 > -10.5395 > 1.3 > 3.52248660826122 > 3.69 $$$$ MOLCODE 100710230 40 40 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 1.2381 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 2.4101 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 2.4394 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 1.3101 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 2.1724 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 -0.0145 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7032 1.9808 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -1.2061 -0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 3.7391 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -1.2266 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -1.1385 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -2.5531 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 -1.2625 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 1.2702 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 3.3666 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 3.2157 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 2.2132 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2864 1.7375 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 0.1756 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -0.5317 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 -0.6819 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4045 1.3595 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2467 2.9932 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 2.0917 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -1.4988 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 4.3504 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 3.5975 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 4.3156 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -0.2667 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -1.0339 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 -2.0664 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -3.3916 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8611 -2.6984 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -2.6014 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -2.1505 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -1.3340 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 -0.3431 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > 2,6-Di-t-butyl-p-cresol > 128-37-0 > Training > 0.000289900795 > 0.829111 > 0.6 > -12.2772975 > -7.8538 > -10.5318 > 1.125 > 3.22670809394866 > 2.52 $$$$ MOLCODE 100710230 32 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 2.4222 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1055 1.2025 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -1.3160 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 -2.3803 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 -1.3224 0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -2.5768 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -2.3126 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1723 1.2802 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 1.0161 -1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 1.7404 0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 1.9423 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 0.6757 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -3.2816 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 0.6236 4.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -0.9643 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 3.3783 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 1.1940 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 3.3657 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -2.9061 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -3.3377 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -1.2546 1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3198 2.4092 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 2.6770 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5999 -0.2256 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4624 -4.3366 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 -3.0789 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -0.3186 4.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 1.5103 4.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 17 2 0 0 0 0 16 18 2 0 0 0 0 2 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > Diallyl phthalate > 131-17-9 > Training > 0.0006956069872 > 0.681604 > 0.4375 > -14.6780625 > -7.7206 > -10.4884 > 1.46875 > 3.56926644581649 > 3.79 $$$$ MOLCODE 100710230 31 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 -1.2103 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 0.1274 -1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 1.2252 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -1.1979 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 0.0119 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8143 2.5164 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -0.1589 1.2103 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.2390 2.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -0.1107 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 1.0965 3.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -1.4623 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 2.1633 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -2.1634 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -2.1470 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 0.0129 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 2.3692 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 3.0251 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 3.1934 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -0.7480 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -0.8946 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 0.5673 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 0.3472 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 1.6256 3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 1.7589 2.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 0.9110 4.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 -1.9476 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3788 -1.3077 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 -2.1503 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 6 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > N,N-Diethyl-m-toluamide > 134-62-3 > Training > 0.0003606294886 > 0.738188 > 0.5483870968 > -13.20048387 > -7.8167 > -10.4771 > 1.225806452 > 3.95431860613004 > 4.74 $$$$ MOLCODE 100710230 26 26 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 0.8087 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 2.2675 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 1.9946 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 3.4548 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.4426 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 -0.6472 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.7124 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3727 -0.5585 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -0.5477 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -1.0692 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 1.3422 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4153 1.8733 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.1354 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 0.1362 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 2.6544 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 4.1160 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 4.0505 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 3.1335 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -1.3496 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -0.2447 -3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -1.2284 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 2.5231 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 2.0173 -2.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > p-Mentha-1,8-diene > 138-86-3 > Training > 0.00109840898 > 0.735136 > 0.6153846154 > -12.0542 > -7.783 > -10.3838 > 1.076923077 > 3.27394846624984 > 2.65 $$$$ MOLCODE 100710230 22 21 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -0.9161 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 -1.1466 -0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 2.0631 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -1.6250 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -2.3692 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 -1.1048 -1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 2.1779 -2.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 2.5974 -1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 -2.4608 -0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 -1.5495 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -0.0687 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 0.9523 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 1.9694 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 1.1766 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -1.7153 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 -0.3943 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -3.0384 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 2.6801 -2.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -2.4359 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > Nitrilotriacetic acid > 139-13-9 > Training > 0.001421765275 > 0.817615 > 0.4090909091 > -14.66502273 > -7.6583 > -10.4047 > 1.681818182 > 4.91547221429703 > 4.83 $$$$ MOLCODE 100710230 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -1.1480 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 1.2387 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 1.2759 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 1.8093 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 2.1433 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 1.9670 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 0.9444 -0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 0.3787 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 2.1992 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 2.7172 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 1.0558 1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 2.0906 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > Ethyl acrylate > 140-88-5 > Training > 0.001165763623 > 0.737332 > 0.5333333333 > -12.75728 > -7.7736 > -10.5245 > 1.333333333 > 3.73453526420732 > 2.89 $$$$ MOLCODE 100710230 36 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 2.1287 -1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 1.8753 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 2.7729 -3.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 2.8337 -4.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 1.6711 -5.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 1.9394 -6.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 1.4764 -6.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7108 2.3411 -5.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 3.4616 -6.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4141 2.9582 -7.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7256 2.6584 -6.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 0.6216 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 -0.5364 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -0.5720 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 2.0084 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 1.3930 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2834 0.7927 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 2.1299 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 3.8344 -3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 2.4160 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 0.7805 -4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 1.4970 -5.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.3287 -7.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 3.0298 -6.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 1.6601 -4.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 2.7630 -4.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 4.1869 -5.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 4.0113 -6.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 3.7324 -7.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 2.0332 -7.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5963 1.8739 -5.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4709 2.2894 -7.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1385 3.5752 -5.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > Triethylene glycol monobutyl ether > 143-22-6 > Training > 0.0006894035754 > 0.846465 > 0.6111111111 > -11.55120556 > -7.8489 > -10.4837 > 1.194444444 > 4.46679760755285 > 5.16 $$$$ MOLCODE 100710230 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5074 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -1.0137 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -1.1836 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 1.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 1.9157 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 -1.9156 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > Oxalic acid > 144-62-7 > Training > 0.0001162186606 > 0.812339 > 0.25 > -16.5708875 > -6.6836 > 0 > 2.125 > 5.46348785044288 > 5.14 $$$$ MOLCODE 100710230 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 1.5872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -1.0360 1.2601 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 -0.5421 -1.9705 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -0.7248 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 2.1796 1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 0.2302 1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 3.0776 1.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 0.3024 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -1.3321 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -1.4125 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 1.3671 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 2.7891 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -0.3614 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 0.8970 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 0.8688 2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 2.4870 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3934 3.8017 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 3.6432 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > O,O-Diethyldithio phosphate > 298-06-6 > Training > 9.47893363e-05 > 0.900744 > 0.55 > -10.354705 > -7.7586 > -10.4942 > 1.4 > 4.84661474552372 > 4.7 $$$$ MOLCODE 100710230 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 0.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 -1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 1.0456 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -1.0107 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 -1.2066 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > Glyoxylic acid > 298-12-4 > Training > 0.004205448356 > 0.811524 > 0.2857142857 > -15.76654286 > -7.4405 > -11.0232 > 2 > 3.46431424197344 > 3.82 $$$$ MOLCODE 100710230 32 31 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0494 2.0686 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 1.5911 2.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 2.2276 3.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 3.6644 3.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 4.2768 5.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 4.6123 5.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 5.2634 6.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 5.6133 7.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 5.5419 7.5489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -1.0479 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3987 0.5126 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 0.5291 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 -0.5662 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.5437 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1555 1.3498 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 2.0301 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 3.1786 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 1.8772 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1543 1.8118 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 0.4765 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 1.6330 4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 2.1800 4.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 3.7018 3.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 4.2769 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 3.5769 5.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2103 5.2162 5.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 3.6795 5.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 5.3093 4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3151 5.3737 6.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > Decanoic acid > 334-48-5 > Training > 0.001769080507 > 0.837086 > 0.625 > -11.59846875 > -7.8167 > -10.4436 > 1.125 > 3.64694642322756 > 2.46 $$$$ MOLCODE 100710230 61 60 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5031 -0.7247 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 -0.7342 1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.6176 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 1.9339 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 2.0845 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 2.7119 2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 2.3638 2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 4.2136 2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 2.7135 3.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1384 3.8637 3.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 4.2067 5.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8767 3.2442 5.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 5.6387 5.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1730 3.2139 6.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2657 2.2215 7.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7799 0.8907 7.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8394 0.1825 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 1.0492 9.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 0.5359 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -1.0696 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 1.9701 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.7046 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -0.2314 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -1.7878 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 -0.7748 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 0.0591 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 0.4917 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 2.9621 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 1.3893 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 2.2090 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 2.6295 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 2.2996 3.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 2.8883 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6873 1.2620 2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 4.6833 3.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 4.6551 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 4.4619 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 1.8128 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 2.9782 4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 3.6096 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 4.7649 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 4.1142 5.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 2.2090 5.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8007 3.5396 4.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7209 5.8923 6.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9970 5.7883 4.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 6.3437 4.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2339 2.9686 7.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 4.2390 7.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8882 2.0164 6.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9461 2.6858 7.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6953 0.2402 7.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 -0.8251 7.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3212 0.0522 5.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8977 0.7680 6.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.6373 9.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 1.5756 9.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 0.0466 9.5609 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 3 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 M END > 3,7,11,15-Tetramethylhexadec-1-en-3-ol > 505-32-8 > Training > 0.0001755384821 > 0.853901 > 0.6557377049 > -11.22074426 > -7.8176 > -10.3772 > 1.032786885 > 3.09749989656587 > 4.23 $$$$ MOLCODE 100710230 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 1.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 -1.0178 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 0.8275 -1.4295 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 0.7998 1.4645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1498 -1.6484 -0.0113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 2.4260 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 3.4118 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 2.5858 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 2.4970 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 3.3377 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 3.2058 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 4.4439 -0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > Ethyl trichloroacetate > 515-84-4 > Training > 0.0006006132816 > 0.733374 > 0.3571428571 > -12.16056429 > -7.7067 > -10.5858 > 1.928571429 > 5.26053746294408 > 5.22 $$$$ MOLCODE 100710230 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 -0.7993 1.4334 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 1.1535 -0.0309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -0.9940 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 1.0316 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -0.5726 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 2.1374 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > 1,3-Dichloropropene > 542-75-6 > Training > 0.0006265891862 > 0.768287 > 0.4444444444 > -11.08788889 > -7.6084 > -10.6386 > 1.666666667 > 2.92162399930765 > 2.16 $$$$ MOLCODE 100710230 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -1.2260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 2.4518 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 1.1551 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 -1.2573 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -0.0655 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -2.7509 -0.0093 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -2.1643 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 2.4623 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 3.2335 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4286 2.0839 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 -0.0929 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 2,4-Dichloroaniline > 554-00-7 > Training > 0.0002471934049 > 0.694783 > 0.3571428571 > -14.69053571 > -7.4191 > -11.0627 > 1.714285714 > 2.30622941084608 > 2.25 $$$$ MOLCODE 100710230 18 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3886 2.4433 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 1.1193 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 1.1977 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 2.4090 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 3.6938 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 4.7277 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 3.6648 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 -0.9561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9614 -0.9394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 3.4102 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2534 2.0012 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9611 2.9354 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 2.9354 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 1.1891 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 0 0 0 0 4 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > m-Nitroanisole > 555-03-3 > Training > 0.0003040323352 > 0.698872 > 0.3888888889 > -15.50193889 > -7.7662 > -10.6088 > 1.611111111 > 4.42079103316834 > 4.04 $$$$ MOLCODE 100710230 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 2.3088 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 2.1357 -2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4741 3.6319 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 0.6036 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.5795 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -0.5628 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 1.5536 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 2.0788 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 3.0090 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 1.2041 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7112 4.4372 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 3.8398 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 3.6793 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 M END > 3-Methylbut-2-en-1-ol > 556-82-1 > Training > 0.001369792493 > 0.852901 > 0.625 > -11.551975 > -7.8458 > -10.5013 > 1.125 > 3.4708040130665 > 3.94 $$$$ MOLCODE 100710230 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 1.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 1.3021 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 2.5109 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 1.2119 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 2.4532 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 3.7202 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 2.4148 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 3.6921 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7473 -1.2804 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 1.1730 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 -0.9526 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 0.3625 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 2.5546 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 4.6766 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9987 3.3649 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 4.6249 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -1.3508 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -1.3506 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -2.1552 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 0.1230 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 1.7215 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 1.6630 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 1 11 1 0 0 0 0 6 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 1,3-Dimethylnaphthalene > 575-41-7 > Training > 0.0002924335995 > 0.734291 > 0.5 > -14.31603333 > -7.7618 > -10.5226 > 1.25 > 2.7507202398252 > 3.03 $$$$ MOLCODE 100710230 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 1.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0735 1.2301 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.4256 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 1.1693 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -1.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 1.2475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 3.3610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 3.3845 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 2.1986 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 0.6263 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 0.6162 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 -1.9114 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 -1.0704 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -1.8746 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -1.8747 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 2,6-Xylenol > 576-26-1 > Training > 0.0003523123102 > 0.837395 > 0.5263157895 > -13.61916316 > -7.7864 > -10.5146 > 1.263157895 > 3.64905701138109 > 3.49 $$$$ MOLCODE 100710230 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 1.1880 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 2.4458 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 2.4338 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 3.6293 -0.0994 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 1.3208 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 -0.9424 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -0.9592 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 1.1574 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 3.3870 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 3.5813 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 4.4373 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4007 0.4205 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 3-Aminophenol > 591-27-5 > Training > 0.0002030265007 > 0.84072 > 0.4666666667 > -14.91823333 > -7.4807 > -11.0832 > 1.4 > 3.07546364314385 > 2.77 $$$$ MOLCODE 100710230 19 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4062 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 2.4091 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 2.4035 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7458 1.1990 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 3.7327 0.0332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -1.3369 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.2208 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 4.6976 -0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 3.8169 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -2.2642 -0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -1.4630 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 -0.9569 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 1.2074 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 3.3681 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 1.4740 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 2.0033 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6629 0.2473 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 2,6-Dinitrotoluene > 606-20-2 > Training > 0.0009581124632 > 0.718526 > 0.3157894737 > -16.62835789 > -7.5675 > -10.4137 > 1.789473684 > 3.88412978558655 > 3.94 $$$$ MOLCODE 100710230 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 2.0244 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 2.4630 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 0.3826 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -1.0744 0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 0.5824 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 3.4976 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 1.7959 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 2.4783 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 M END > Dimethyl disulphide > 624-92-0 > Training > 0.001151413337 > 0.839214 > 0.6 > -9.00902 > -7.6633 > -10.4489 > 1.3 > 3.78813482750607 > 2.3 $$$$ MOLCODE 100710230 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0756 1.5141 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -1.0631 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 2.0595 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 1.9731 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 1.9725 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 -2.0833 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -0.9687 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 3 4 1 0 0 0 0 1 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > But-3-en-3-olide > 674-82-8 > Training > 0.0005286932805 > 0.686434 > 0.4 > -14.8096 > -7.444 > -10.6786 > 1.6 > 3.21387817807394 > 3.67 $$$$ MOLCODE 100710230 36 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.8492 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 0.3131 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 2.0905 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -2.3257 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 1.3182 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 3.5412 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 2.0980 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 1.4553 2.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 3.7008 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 1.7091 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 3.1070 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 -0.4750 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -1.0371 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 0.7087 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 2.0296 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6492 1.3437 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -0.6168 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -0.5688 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 2.0359 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 1.5442 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 -2.6270 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -2.5964 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -2.9103 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 4.0557 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 4.0515 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 3.2488 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 3.2001 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 4.7831 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 2.3897 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 1.7558 0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 0.6617 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 3.7225 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 3.3792 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > 2-Ethylhexyl methacrylate > 688-84-6 > Training > 0.0004078228843 > 0.738759 > 0.6111111111 > -11.82247222 > -7.8407 > -10.354 > 1.138888889 > 3.83324858102861 > 3.17 $$$$ MOLCODE 100710230 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 1.1510 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 0.2788 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 2.5407 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 -0.9284 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 0.9220 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -0.9456 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 1.3997 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 2.1231 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 0.6975 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 -0.7509 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 0.2064 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 0.7077 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 3.0430 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 2.4839 -1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0478 3.1663 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 4-methylpent-1-ene > 691-37-2 > Training > 0.0006320648653 > 0.738877 > 0.6666666667 > -11.00867222 > -7.8067 > -10.4211 > 1 > 3.52095268820331 > 2.19 $$$$ MOLCODE 100710230 49 49 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 1.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.2255 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 2.4093 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 2.4455 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 1.0324 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 0.1876 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 2.3368 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 0.3176 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 3.5935 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 3.6964 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 5.0038 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 3.6597 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 3.7308 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 -1.3170 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -2.1062 -1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -1.1441 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 -2.1171 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -0.9669 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 1.2491 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 -0.8446 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 0.1108 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 0.6599 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 2.9916 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 2.8830 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 2.1144 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.9254 -2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 0.1757 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -0.6841 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 3.8962 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 5.8627 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 5.1114 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 5.0556 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 2.8089 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 3.5537 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 4.6077 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 4.6396 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 2.8299 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 3.7627 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -3.0821 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 -2.3097 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -1.5317 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -0.5876 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -2.1471 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -0.5925 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -3.0942 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -2.3187 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -1.5519 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 2 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 4 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 M END > 2,4,6-Tri-tert-butylphenol > 732-26-3 > Training > 0.0001182710224 > 0.829199 > 0.612244898 > -12.05834694 > -7.8539 > -10.5553 > 1.102040816 > 3.21728825042334 > 4.27 $$$$ MOLCODE 100710230 19 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 1.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 -0.9707 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 -1.3069 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 1.0963 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 1.3491 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 1.2854 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 2.4043 2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -1.3026 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -2.1249 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 -1.5304 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 1.0910 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 2.0561 -0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 0.5358 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 2.3579 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 1.3302 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 0.3353 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 2.4465 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 M END > 2-Hydroxyethyl methacrylate > 868-77-9 > Training > 0.0008882588674 > 0.84997 > 0.5263157895 > -12.86251579 > -7.7419 > -10.5216 > 1.368421053 > 5.59762782440117 > 5.01 $$$$ MOLCODE 100710230 37 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 1.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -1.2241 0.0566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 2.3800 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -1.4315 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 2.4034 -2.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -1.4328 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 1.1489 -2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -2.5650 -2.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.0732 -4.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -2.1602 -3.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -0.3353 -4.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -1.2588 -4.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 1.6142 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 1.1354 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -2.0309 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 3.3725 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 2.2508 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -0.6360 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5251 -2.4270 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 2.5185 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 3.3002 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.4447 -1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0358 -1.5232 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 0.2608 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 1.0888 -3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -3.4050 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -2.9675 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 1.4350 -4.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 1.7591 -5.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -3.0880 -3.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -1.6636 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -0.2745 -6.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -0.7630 -4.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -0.6482 -4.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 -1.9048 -5.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 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 12 14 1 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 M END > Dodecane-12-lactam > 947-04-6 > Training > 0.0002611314751 > 0.730694 > 0.6216216216 > -11.88346216 > -7.8084 > -10.4191 > 1.108108108 > 3.87609415635437 > 4.96 $$$$ MOLCODE 100710230 29 29 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 1.4421 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 0.3878 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 1.1123 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 2.3693 0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 2.2844 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 3.4538 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 2.3164 -0.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2572 3.4868 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 4.8948 1.0826 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8844 1.1040 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4076 6.1211 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 0.4385 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -0.7342 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7488 -1.0534 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 0.6820 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.4406 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -0.2842 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 0.3045 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 3.0993 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 0.3633 -1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7943 1.3884 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 7.0478 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 6.2983 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 5.8859 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 -0.4593 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 0.1091 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 1.1305 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 9 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > 2,4-Bis(ethylamino)-6-methylthio-1,3,5-triazine > 1014-70-6 > Training > 0.0003689607675 > 0.738455 > 0.5172413793 > -13.24322414 > -7.8109 > -10.4551 > 1.344827586 > 3.99759929184303 > 4.37 $$$$ MOLCODE 100710230 22 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 1.7086 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 2.2365 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 2.9527 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 3.4761 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 3.3232 2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 3.8363 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 3.3942 3.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -0.5877 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -0.5597 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 0.4980 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 0.4230 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 1.0078 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2107 1.9523 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 4.1727 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 2.5583 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 4.3240 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 4.8162 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 4.1138 3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 2.5226 3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > m-Phenylenebis(methylamine) > 1477-55-0 > Training > 0.0001643222795 > 0.775772 > 0.5454545455 > -13.57323636 > -7.6716 > -10.4464 > 1.227272727 > 4.21130069974845 > 4.71 $$$$ MOLCODE 100710230 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 2.1155 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 2.0431 -1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 0.9978 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 0.4450 0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -1.0845 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 0.5505 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 1.4993 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 3.0150 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 2.4544 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 1.3667 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 2.4032 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9811 2.9250 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 0.4295 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 0.3818 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 1.9539 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > Methyl t-butyl ether > 1634-04-4 > Training > 0.001363105746 > 0.737791 > 0.6666666667 > -10.74902222 > -7.8895 > -10.5838 > 1.055555556 > 3.39090655107049 > 4.91 $$$$ MOLCODE 100710230 37 37 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 2.4262 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 2.4079 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 1.2072 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 3.7242 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 4.3787 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1147 3.6971 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 4.1201 -2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 3.4148 -3.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9354 3.8006 -2.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2620 5.1686 -3.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7123 5.5195 -3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -1.1582 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -0.9481 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1826 1.2198 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 3.3592 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 1.1846 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 4.4233 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 3.5716 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 5.4544 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 4.3626 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 2.5837 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 3.9457 -3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 5.2306 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.8886 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 3.6483 -4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 2.3054 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5938 3.0374 -3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1718 3.7801 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 5.9411 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 5.1888 -4.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 6.5307 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9621 5.5277 -2.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3758 4.7764 -3.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -1.9062 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 5 6 1 0 0 0 0 4 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 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > p-Octylphenol > 1806-26-4 > Training > 6.871534458e-05 > 0.841154 > 0.5945945946 > -12.40039189 > -7.8128 > -10.4729 > 1.135135135 > 4.07736633342381 > 3.28 $$$$ MOLCODE 100710230 30 30 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 1.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -0.7469 1.1713 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 -0.6406 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 -1.4882 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -0.7831 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 -1.4311 2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -2.9752 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -0.9566 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -1.9061 -2.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 0.5448 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 0.5103 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -1.0435 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 1.5621 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5493 1.9963 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 1.9944 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -0.1241 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 -0.0093 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5179 -1.6528 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 0.1315 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -1.8844 3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -2.0062 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -0.3786 2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -3.5531 0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5888 -3.1034 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 -3.3840 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 0.0319 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -1.6682 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -2.0122 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 M END > 2,2,6,6-Tetramethylpiperidin-4-ol > 2403-88-5 > Training > 0.0003317768027 > 0.854535 > 0.6333333333 > -11.58097 > -7.8482 > -10.4662 > 1.1 > 3.45536848039432 > 5.14 $$$$ MOLCODE 100710230 23 22 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -1.0853 -0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -1.2649 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 1.5638 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 -1.9036 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -1.0608 2.5485 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -0.4286 2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -1.7467 3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 2.1717 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 -1.0128 -0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 -1.9724 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 0.7377 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 2.5758 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -2.1779 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 -2.8604 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9773 0.1520 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 -1.1580 2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 0.2871 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -1.0172 4.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -2.1266 3.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -2.6159 3.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 2-(Dimethylamino)ethyl acrylate > 2439-35-2 > Training > 0.001834111661 > 0.717563 > 0.5652173913 > -12.47290435 > -7.9794 > -10.3828 > 1.260869565 > 3.25275152434687 > 3.54 $$$$ MOLCODE 100710230 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -1.6154 -0.1347 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 1.6975 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -2.2941 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 -0.5650 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 -0.5212 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 0.5126 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 0.5516 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 2.1451 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -3.3095 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4866 -1.6891 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -2.3917 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > 3-(Methylthio)propionaldehyde > 3268-49-3 > Training > 0.001010631569 > 0.730077 > 0.5714285714 > -11.17315714 > -7.7197 > -10.3749 > 1.285714286 > 3.6383718896861 > 3.17 $$$$ MOLCODE 100710230 24 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1133 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 2.4116 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 2.4224 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 1.2139 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 3.6040 -0.1283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 4.6747 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 5.5859 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 6.7144 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 6.9270 2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 6.0358 2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 4.8988 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 1.1849 0.0276 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 4.0505 2.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 8.3040 2.9823 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -1.4782 0.0039 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -0.9512 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 1.1944 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 3.3650 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1032 5.4109 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 7.4373 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 6.2021 3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 3.3633 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 8 13 2 0 0 0 0 12 13 1 0 0 0 0 6 14 1 0 0 0 0 13 15 1 0 0 0 0 11 16 1 0 0 0 0 2 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > Triclosan > 3380-34-5 > Training > 6.631360982e-06 > 0.823935 > 0.2916666667 > -15.69436667 > -7.3453 > -11.0593 > 1.833333333 > 3.0342420230173 > 2.92 $$$$ MOLCODE 100710230 30 29 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 1.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 2.1297 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 3.6145 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 1.7722 2.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 2.4950 2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 1.7031 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7742 2.5437 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 3.9087 2.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -0.9230 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -0.5224 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -0.5463 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 1.4672 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 2.0018 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 1.7133 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 3.7946 0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 4.1242 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 4.0728 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 1.9017 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 0.6742 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 1.6618 4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1089 0.6606 3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 2.1896 3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 3.1305 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 3.0326 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 1.5114 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 4.2846 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 3.9260 3.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 4.6092 2.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 3,5,5-Trimethyl-1-hexanol > 3452-97-9 > Training > 0.001588347529 > 0.856659 > 0.6666666667 > -10.93252333 > -7.8873 > -10.3018 > 1.033333333 > 3.03578172339689 > 3.12 $$$$ MOLCODE 100710230 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 1.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 -1.2243 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 1.2543 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -0.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 0.9476 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 2.1880 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -1.2425 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -1.2420 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -2.1497 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > Crotonaldehyde > 4170-30-3 > Training > 0.001223528532 > 0.733963 > 0.5454545455 > -12.57828182 > -7.7497 > -10.4999 > 1.272727273 > 3.60670688311762 > 2.67 $$$$ MOLCODE 100710230 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 1.1799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -1.0616 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 0.1569 1.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -1.2506 0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 1.2489 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 -1.2878 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -1.9958 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > Thiourea dioxide > 4189-44-0 > Training > 0.0004622734287 > 0.774693 > 0.3333333333 > -14.1985 > -7.3773 > 0 > 2 > 3.72431480118568 > 4.38 $$$$ MOLCODE 100710230 49 52 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 2.5960 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -1.3369 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -1.5147 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -2.7974 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -3.8957 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -3.7284 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -2.4665 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 2.5044 0.0836 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 3.2547 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 3.2235 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 3.2812 2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 4.6543 2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 5.7672 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 5.7170 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3898 4.3173 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 3.5065 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3208 3.7519 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 2.5730 -3.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 2.2580 -4.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 2.5714 -3.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4617 2.4368 -2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 -2.9340 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -4.9117 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -4.6187 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -2.3368 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8606 2.2247 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 2.5548 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 2.9347 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 4.7584 3.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 4.7546 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 6.7584 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 5.6745 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 6.3971 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 6.1005 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 4.1155 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 4.2297 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 4.4835 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 4.0135 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 4.6419 -3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7801 1.6764 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 2.7959 -4.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 1.1733 -4.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 2.8478 -5.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 3.6167 -4.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 1.8796 -4.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 1.4061 -2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 2.5523 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 2 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 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 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 16 17 1 0 0 0 0 11 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 18 23 1 0 0 0 0 22 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > N,N-Dicyclohexylbenzothiazole-2-sulphenamide > 4979-32-2 > Training > 3.696857083e-05 > 0.729206 > 0.5306122449 > -13.05194694 > -7.8298 > -10.2913 > 1.265306122 > 4.08850042986438 > 2.95 $$$$ MOLCODE 100710230 47 48 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 1.4533 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 2.1925 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 1.4050 -2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 1.1411 -3.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 2.3920 -3.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 2.3094 -4.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 1.3421 -5.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1657 1.7148 -6.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 2.9158 -7.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.2505 -5.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 2.6759 -5.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 1.7313 -6.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 -0.7881 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 0.1180 -2.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.8689 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 0.5534 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -0.9333 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8346 -0.4938 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 1.9831 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 1.3563 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 3.1483 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 2.4780 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 2.0340 -3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 0.3431 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 0.7459 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 3.2676 -3.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 3.3334 -4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 1.9853 -3.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4414 0.3227 -5.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 0.8796 -7.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1347 3.1973 -8.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 3.6650 -6.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7806 0.8053 -4.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 2.2597 -5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 0.6079 -6.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 3.7299 -5.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8702 2.6120 -5.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8805 2.0254 -7.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 0.6889 -6.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9902 -1.3109 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -0.4675 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 0.4039 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3384 -1.4285 -2.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -2.5436 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 -2.4901 -2.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 9 12 1 0 0 0 0 7 13 1 0 0 0 0 10 14 1 0 0 0 0 13 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > 2,2'-Dimethyl-4,4'-methylenebis(cyclohexylamine) > 6864-37-5 > Training > 0.0003696906065 > 0.779396 > 0.6382978723 > -11.74660426 > -7.9904 > -10.2979 > 1.063829787 > 3.39969840498951 > 4.29 $$$$ MOLCODE 100710230 28 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -1.2874 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 1.1962 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 2.4288 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -1.9347 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 2.4100 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7832 -1.2265 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 3.6336 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -1.7764 3.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -3.1337 3.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 -0.9568 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 1.2290 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -1.9973 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.1209 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 1.1901 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 3.3911 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -3.0060 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.9328 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -0.1329 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8214 -1.3148 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 3.4751 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -1.8357 4.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -1.0591 4.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -3.0952 3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -3.8834 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -3.4838 4.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > 4-Pentylphenol > 14938-35-3 > Training > 8.972512394e-05 > 0.841165 > 0.5714285714 > -12.80468929 > -7.8147 > -10.4742 > 1.178571429 > 3.66171387063857 > 3.89 $$$$ MOLCODE 100710230 33 35 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 1.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -1.1799 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 1.4227 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -1.1799 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 2.2493 -0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 1.8426 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -2.3846 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0397 1.8424 0.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -2.3846 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 3.8632 -0.2002 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 4.5512 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 5.9952 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 4.4365 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 6.8501 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0999 5.3122 1.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 6.7521 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 -1.1837 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.1838 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -3.3397 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -3.3397 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 4.0161 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 6.0388 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 6.4100 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 3.3680 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 4.7269 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 7.9168 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 6.5168 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 4.9178 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 5.2566 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 7.3580 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 7.1825 2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 9 11 2 0 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 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 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > N-(Cyclohexylthio)phthalimide > 17796-82-6 > Training > 0.0001986952414 > 0.728043 > 0.4545454545 > -14.35137273 > -7.7894 > -10.4648 > 1.424242424 > 3.80134768123988 > 4 $$$$ MOLCODE 100710230 28 28 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6809 1.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 -1.3465 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 1.3016 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.9904 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 2.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -2.1204 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 -1.1972 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -2.1208 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 2.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 1.4980 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 3.9798 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 5.1015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 -1.5521 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 -3.1059 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -2.3045 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -0.6477 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -2.2110 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.6470 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -2.3085 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -3.1046 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -1.5509 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 1.0347 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 1.0300 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 5.0045 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 6.1097 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 5.0039 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 11 2 0 0 0 0 5 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > Metribuzin > 21087-64-9 > Training > 0.0002587435747 > 0.775108 > 0.5 > -13.382325 > -7.8033 > -10.4808 > 1.392857143 > 4.06112344036833 > 4.21 $$$$ MOLCODE 100710230 47 47 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 1.6308 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 0.1308 -1.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -0.1055 1.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 0.1284 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -1.0707 -3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3811 1.3523 -3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 -1.0361 -4.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.3979 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 1.3413 -4.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 2.6248 -2.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 0.1574 -4.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -3.2227 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 0.1410 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 -1.1439 -1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -1.8593 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 3.8661 -3.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -3.1502 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3539 -3.9456 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -4.5925 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -0.5247 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.4894 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -1.9740 -4.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 -2.2834 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 -2.9496 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 2.2780 -4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 2.7555 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 2.5340 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 0.1703 -5.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -3.3575 -4.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -4.2290 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 -2.7182 -2.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 0.6662 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 0.6637 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -2.0627 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9006 -1.2385 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 3.8114 -4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 4.7582 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 4.0161 -3.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -2.9021 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -3.7590 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 -4.7418 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -3.2768 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -3.8200 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -5.2653 0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -5.2003 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 13 2 0 0 0 0 10 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > N-(Butoxymethyl)-2-Chloro-2',6'-diethylacetanilide > 23184-66-9 > Training > 0.0002244913877 > 0.7757 > 0.5531914894 > -12.65829574 > -7.8168 > -10.3963 > 1.255319149 > 4.09920592485856 > 3.6 $$$$ MOLCODE 100710230 27 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 1.3519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 2.3590 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.2579 -1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 3.6254 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 4.1764 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 5.3702 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 6.0144 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 5.4517 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 4.2627 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 6.2271 -3.3939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 6.0480 1.9523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -0.7730 -1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3739 -1.4125 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 -0.7459 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -1.0553 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 0.4718 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 0.5605 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 1.4697 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6122 3.6926 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 6.9529 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 3.8281 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -1.9832 -2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -0.8072 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 -0.2259 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -1.7823 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 6 11 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 8 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 3 0 0 0 0 2 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > Propyzamide > 23950-58-5 > Training > 1.538611065e-07 > 0.73418 > 0.4074074074 > -14.45741111 > -7.761 > -10.5965 > 1.555555556 > 7.86479872010377 > 7.55 $$$$ MOLCODE 100710230 56 58 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 -1.2079 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 1.2049 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 -1.2145 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 0.0015 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 -3.2558 -1.1326 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -2.4033 0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0883 -2.3651 -1.5967 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0447 -2.9371 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5516 -3.5839 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2151 -2.1183 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 -3.4170 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8765 -1.9455 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3758 -2.6164 -1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -2.9000 -2.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 -2.5223 -4.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 -3.3455 -3.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 -2.9214 -5.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -4.5377 -3.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -4.1229 -6.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -4.9286 -5.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -4.6575 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 -2.0632 -6.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -6.1874 -5.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 2.4937 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4357 -4.4545 -2.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7481 -1.4421 1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 -0.2897 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 1.0099 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -0.7359 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 -0.0091 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 2.1609 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 -2.1664 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0982 -3.0703 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8233 -3.9123 -2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2215 -1.2895 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0187 -1.5758 -4.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -5.1617 -3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -4.4347 -7.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -2.6827 -7.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -1.3797 -7.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -1.4362 -6.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 -6.9807 -4.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -6.5632 -6.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -6.0127 -5.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 2.8571 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 2.3753 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7763 3.2740 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3059 -5.5216 -2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5095 -4.1765 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1848 -4.3763 -3.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8408 -1.2331 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2190 -0.4749 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6033 -2.0968 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 4 9 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 8 24 2 0 0 0 0 20 25 1 0 0 0 0 23 26 1 0 0 0 0 3 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 18 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > Trixylyl phosphate > 25155-23-1 > Training > 7.561754864e-05 > 0.733469 > 0.4821428571 > -13.99849107 > -7.7518 > -10.5024 > 1.357142857 > 4.19115352035534 > 3.75 $$$$ MOLCODE 100710230 33 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 2.2060 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 2.2395 -2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 3.0130 -3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 3.0780 -4.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 4.1176 -3.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 5.5429 -4.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 -0.8294 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 6.0658 -3.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4016 0.4206 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 -1.0432 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.6127 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 -0.4843 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1844 1.3506 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 1.9658 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 3.2599 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 1.7783 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 2.7104 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 1.1901 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 4.0559 -3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 2.5189 -3.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 2.0729 -4.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6254 3.3048 -5.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9548 3.9143 -4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 4.0255 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0581 5.6034 -5.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 6.2085 -4.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 -0.8337 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -1.8828 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7056 -0.4174 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 5.9491 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 2 10 1 0 0 0 0 9 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 M END > Isodecyl alcohol > 25339-17-7 > Training > 0.00115149029 > 0.853455 > 0.6666666667 > -10.96963636 > -7.8793 > -10.3789 > 1.03030303 > 3.04401730121146 > 3.02 $$$$ MOLCODE 100710230 52 52 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 1.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 2.0710 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 3.4864 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 3.5323 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 4.9597 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 5.0057 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 6.4231 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6177 7.0503 2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7795 6.6028 3.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0672 7.3034 3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.3010 3.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 0.8373 3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 0.9445 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -0.0935 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -1.2362 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -1.3341 3.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 -0.4182 5.4264 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 0.7985 5.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 -1.2305 5.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -1.2613 6.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 -0.8850 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 0.9211 -0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -0.5785 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -0.5347 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 1.3045 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 2.0180 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 1.4716 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 2.0924 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 4.0284 2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 4.0302 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 3.0057 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 2.9844 2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 5.5091 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 5.4850 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4456 4.4899 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4941 4.4351 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6663 6.4221 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.0569 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6563 6.7967 3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 8.1673 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9172 5.4935 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5318 6.8104 4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8937 6.9463 3.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3542 7.1030 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9639 8.4079 3.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 1.6636 3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 1.8490 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -2.0590 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.2347 4.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -0.7910 5.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 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 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 1 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 13 18 2 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > Dodecylbenzenesulfonic acid > 27176-87-0 > Training > 6.122425495e-05 > 0.790201 > 0.5769230769 > -12.20040769 > -7.8143 > -10.4186 > 1.211538462 > 4.89365455132436 > 4.86 $$$$ MOLCODE 100710230 32 32 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 1.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -1.2150 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -0.0923 -1.6341 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 1.2004 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -1.2280 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -1.8318 -1.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -0.0177 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8813 -2.2302 -3.0746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -2.6534 -0.9512 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -0.0277 0.0540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1436 -3.6296 -3.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 -1.2789 -4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -4.3268 -4.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -0.8218 -4.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -0.8549 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 0.9567 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 2.1634 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -2.1643 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 2.1512 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -2.1857 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 -3.7003 -3.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -4.1688 -2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.3718 -4.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -1.7600 -5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -4.3087 -3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -5.3905 -4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -3.8460 -5.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 -0.3016 -3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 -1.6854 -4.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7825 -0.1099 -4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > S-4-Chlorobenzyl diethylthiocarbamate > 28249-77-6 > Training > 4.041096949e-05 > 0.737546 > 0.5 > -13.05429375 > -7.8014 > -10.4051 > 1.375 > 4.1474559711267 > 4.13 $$$$ MOLCODE 100710230 23 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 2.8066 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 5.6728 -0.0256 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 3.0857 3.0425 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 5.5284 4.0770 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 7.4029 1.9398 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 6.8294 -1.2875 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 2.8449 -0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 1.6255 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 2.8283 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 1.6258 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 4.0523 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 2.8671 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 4.0719 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 3.9426 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 4.1555 1.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 4.7434 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7364 5.2057 2.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 5.7754 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 6.0128 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 5.0271 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 4.5302 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 10 12 2 0 0 0 0 4 13 1 0 0 0 0 11 13 2 0 0 0 0 9 14 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 9 16 1 0 0 0 0 5 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 6 19 1 0 0 0 0 17 19 2 0 0 0 0 8 20 1 0 0 0 0 18 20 1 0 0 0 0 7 21 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 M END > Octabromodiphenyl ether > 32536-52-0 > Training > 1.419273329e-05 > 0.649186 > 0.08695652174 > -15.22013043 > -7.2522 > -11.0391 > 2.434782609 > 2.90948669919617 > 2.89 $$$$ MOLCODE 100710230 36 36 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 1.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 -1.2522 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -1.4511 0.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 1.4251 -0.0371 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 1.0516 0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 2.4012 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -1.5237 -1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -2.0058 0.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -0.7684 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 0.7020 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 2.2265 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -2.6063 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 2.6988 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 1.7765 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -2.4190 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -3.9523 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -1.3284 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -0.9637 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 0.8888 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 1.2491 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 3.0321 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 -2.4800 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 1.8831 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 3.5738 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 3.0032 -1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 1.4588 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 0.9126 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9804 2.6231 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 -2.6780 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -1.3543 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 -3.0790 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 -4.7613 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 -4.0935 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -4.0275 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 9 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > Diisopropyl 1,3-dithiolan-2-ylidenemalonate > 50512-35-1 > Training > 0.0001461982221 > 0.736065 > 0.5 > -12.79333611 > -7.7668 > -10.4489 > 1.416666667 > 2.89741609769429 > 4.4 $$$$ MOLCODE 100710230 50 49 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5778 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.4004 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 2.0516 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 -2.0544 1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.4572 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 -3.4387 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 3.4672 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -4.0909 2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 4.8622 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 -5.4800 2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 5.9228 -1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 5.0299 -1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -6.5393 2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -6.9738 3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 -8.0323 2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 -8.4735 3.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -0.5433 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -0.5635 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 0.5650 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8828 0.5409 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 1.3495 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 2.0345 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -2.0344 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1653 -1.3520 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 2.0952 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 1.4216 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 -2.1240 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -1.4180 2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 4.0324 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 3.9960 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -3.3697 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -4.0743 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 2.9010 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 2.9638 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -4.1398 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 -3.4498 3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 -5.4672 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -5.7576 3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 4.1687 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 -6.1541 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -7.4337 1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 -6.0884 3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -7.3771 4.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8921 -8.9163 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -7.6275 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -7.6101 3.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 -9.2508 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 -8.9058 4.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 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 2 0 0 0 0 11 14 1 0 0 0 0 12 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 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > Palmitic acid > 57-10-3 > Training > 0.001343044882 > 0.837061 > 0.64 > -11.43521 > -7.815 > -10.4423 > 1.08 > 3.34301391639408 > 3.64 $$$$ MOLCODE 100710230 13 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 1.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -1.2171 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 2.6823 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 1.2035 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -2.6987 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 -1.2278 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 2.4179 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4944 -0.0253 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1943 -0.0679 -0.0046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -2.1867 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4014 2.2628 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 M END > 2,3,4,6-Tetrachlorophenol > 58-90-2 > Training > 9.527793049e-11 > 0.823235 > 0.1538461538 > -15.14631538 > -7.2455 > -11.0517 > 2.307692308 > 9.65135997173016 > 9.65 $$$$ MOLCODE 100710230 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 1.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 -0.7604 1.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 -0.1723 0.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 0.1965 -1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 2.0873 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 1.4595 -2.5685 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 2.0834 -2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -0.4801 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 1.5024 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 2.0558 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 -0.3706 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -1.7146 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 0.1753 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 3.1946 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 1.8822 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 3.1947 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 1.7542 -2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3641 1.6774 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > DL-Methionine > 59-51-8 > Training > 0.0007887090621 > 0.815108 > 0.55 > -12.066715 > -7.6938 > -10.3811 > 1.35 > 4.48328326661304 > 5.1 $$$$ MOLCODE 100710230 36 35 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 1.4461 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -1.0973 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.5360 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 2.3712 0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 -0.9227 2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 -1.9653 -1.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 2.7216 2.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 3.0599 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -2.0255 2.8799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4575 0.0564 2.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -2.3189 -2.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -2.6882 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 -3.6917 -1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 -2.7253 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -3.6611 -1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -4.7937 -2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2005 -1.9129 -0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -3.4432 0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 1.0531 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.6106 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 1.1188 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 1.6724 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -1.2851 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 -2.0295 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -0.3133 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 0.0518 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 2.0891 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9859 -1.8595 3.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9446 -2.3512 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -1.5671 -2.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -3.7611 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 -2.2569 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -4.5683 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -1.3851 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 8 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 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > Ethylenediaminetetraacetic acid > 60-00-4 > Training > 0.0006711113357 > 0.833274 > 0.4444444444 > -14.26143056 > -7.8227 > -10.3936 > 1.583333333 > 4.82252248383766 > 4.29 $$$$ MOLCODE 100710230 26 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.1113 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 2.3923 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 0.8324 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 1.4640 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.7510 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 3.3857 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 1.8221 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 2.4344 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 2.7172 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 3.1225 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 3.0626 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9055 4.0906 -0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 2.6318 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -0.1738 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 0.9693 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 1.4848 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 4.3840 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2163 1.5838 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 2.7025 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 3.2084 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 3.8257 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 5.0307 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6953 3.9531 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > Aniline, p-(phenylazo)- > 60-09-3 > Training > 0.0001197470475 > 0.69568 > 0.4230769231 > -15.70682308 > -7.4625 > -11.0198 > 1.423076923 > 3.03164764841306 > 2.07 $$$$ MOLCODE 100710230 26 27 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7288 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 1.2601 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 1.9692 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -2.0616 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -0.0418 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 2.1887 -1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 3.3143 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 1.3858 2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 4.0421 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 2.1358 3.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.4625 3.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 0.5547 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 -1.0723 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 0.4665 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 -2.5101 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5038 -2.7446 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -1.9811 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8412 -0.3411 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 3.7852 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 0.3363 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 5.0871 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 1.6676 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 4.0469 4.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > Phenazone > 60-80-0 > Training > 8.58370986e-05 > 0.725232 > 0.4615384615 > -14.68777692 > -7.7678 > -10.5064 > 1.384615385 > 4.45388044774191 > 6.07 $$$$ MOLCODE 100710230 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 1.2049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 -1.4038 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 -0.8828 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 0.8218 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 2.0761 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 1.1672 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > Thiourea > 62-56-6 > Training > 0.0004317083518 > 0.651969 > 0.5 > -13.1600625 > -6.9721 > 0 > 1.5 > 3.90832672713598 > 3.92 $$$$ MOLCODE 100710230 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 1.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -0.7116 1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 -0.5536 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 0.5576 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8906 0.4856 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -1.0478 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 1.3901 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 1.9513 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 1.9703 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.6375 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > 2-Propanol > 67-63-0 > Training > 0.002596594782 > 0.855359 > 0.6666666667 > -10.67253333 > -7.8318 > -10.5215 > 1.083333333 > 3.69551960872044 > 4.59 $$$$ MOLCODE 100710230 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5573 -1.2464 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1918 -0.4680 -1.5440 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 1.0458 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.6597 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 -1.1699 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -1.7269 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > Mercaptoacetic acid > 68-11-1 > Training > 0.0007105683472 > 0.922099 > 0.4444444444 > -12.37364444 > -7.9912 > -10.4504 > 1.666666667 > 4.0424741223401 > 3.76 $$$$ MOLCODE 100710230 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 1.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -1.1800 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 -2.4106 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -1.1114 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -2.6268 -1.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -3.5352 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -2.2183 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5561 -3.4298 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 1.2235 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 -0.1707 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.8456 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8924 -4.4784 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 -2.1510 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -4.3045 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 M END > Salicylic acid > 69-72-7 > Training > 3.535172931e-06 > 0.828609 > 0.375 > -15.83740625 > -7.467 > -11.0526 > 1.625 > 9.18680498939507 > 7.25 $$$$ MOLCODE 100710230 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 1.6182 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -0.5856 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -0.4740 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8844 -1.0477 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 0.4554 -0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 0.5786 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 2.1185 -1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > Ethanethiol > 75-08-1 > Training > 0.0006478671525 > 0.921988 > 0.6666666667 > -9.225988889 > -8.0418 > -10.4733 > 1.111111111 > 3.84628615538149 > 1.27 $$$$ MOLCODE 100710230 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5076 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5482 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 -1.0248 -1.5084 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -0.5559 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 0.5389 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9097 -1.0418 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 0.5190 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 1.9462 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 1.9678 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 1.4002 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > 2-Bromopropane > 75-26-3 > Training > 0.0008389416951 > 0.748655 > 0.6363636364 > -9.7941 > -7.7544 > -10.5251 > 1.181818182 > 3.62834250697767 > 4.19 $$$$ MOLCODE 100710230 20 19 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4101 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 2.1958 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 1.3037 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 0.5773 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 2.1424 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 2.2849 -1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 0.3552 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 -0.5262 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -0.5697 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 1.7925 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 2.0917 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 3.2762 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 2.3306 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 0.7639 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 0.5658 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 3.1529 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 1.5464 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 2.7483 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 M END > 2-Hydroxymethyl-2-methyl-1,3-propanediol > 77-85-0 > Training > 0.001184298964 > 0.852978 > 0.6 > -11.679265 > -7.871 > -10.5586 > 1.25 > 4.63799459239066 > 4.88 $$$$ MOLCODE 100710230 24 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -0.7253 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 -0.7202 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -1.0758 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 -0.9429 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -1.3179 -2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -1.1827 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -0.9525 2.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 0.5084 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 0.5425 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.0445 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 1.4639 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 1.9800 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 1.9716 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -0.0839 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -1.6777 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -1.7287 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -0.1364 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 -1.7160 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 -2.0537 -3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -0.3618 -3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -1.4498 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 M END > 3,5,5-Trimethyl-2-cyclohexen-1-one > 78-59-1 > Training > 0.0007213162984 > 0.736331 > 0.5833333333 > -12.38384583 > -7.7949 > -10.3994 > 1.166666667 > 3.76772436050703 > 5.14 $$$$ MOLCODE 100710230 24 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -0.6707 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -0.6757 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -1.0666 -0.0997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 2.5172 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -1.1006 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 0.1224 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -2.2685 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 -1.3521 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 1.0842 0.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -0.1999 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -0.5554 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -1.7585 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -0.5414 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 -0.2235 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -1.7679 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 -2.1148 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 -2.3268 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6133 -3.2301 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 -0.5114 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 -2.3039 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -1.4364 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 3 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 3 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 M END > 2,2'-Azobis(2-methylpropanenitrile) > 78-67-1 > Training > 0.0002239058381 > 0.730729 > 0.5 > -13.49170417 > -7.6911 > -10.5987 > 1.333333333 > 3.80991255845977 > 4.53 $$$$ MOLCODE 100710230 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 1.0917 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -1.0030 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.1938 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 1.9033 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 1.9036 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -2.1316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -1.1774 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 1.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 2.1114 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > Isoprene > 78-79-5 > Training > 0.0003319868547 > 0.734909 > 0.6153846154 > -11.86635385 > -7.7753 > -10.5309 > 1.076923077 > 3.43388807363657 > 3.97 $$$$ MOLCODE 100710230 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 2.4106 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 1.6141 -0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 0.6816 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -0.5554 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -0.5404 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 0.7804 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > Glycolic acid > 79-14-1 > Training > 0.001330960764 > 0.835077 > 0.4444444444 > -13.68896667 > -7.6641 > -10.5187 > 1.666666667 > 4.18286405349667 > 3.65 $$$$