ZINC00000221 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.5423 -3.0308 3.6718 C 0 0 0 0 0 0 -5.7117 -3.2995 2.2562 N 0 0 0 0 0 0 -6.8291 -3.7307 1.6360 C 0 0 0 0 0 0 -6.7205 -3.9010 0.3168 N 0 0 0 0 0 0 -5.3986 -3.5326 0.0810 C 0 0 0 0 0 0 -4.7811 -3.1763 1.2286 C 0 0 0 0 0 0 -3.3852 -2.7501 1.2771 C 0 0 0 0 0 0 -2.8546 -2.4423 2.3489 O 0 0 0 0 0 0 -2.7521 -2.7386 0.0691 N 0 0 0 0 0 0 -3.3368 -3.1173 -1.1247 C 0 0 0 0 0 0 -2.6938 -3.1507 -2.1791 O 0 0 0 0 0 0 -4.6564 -3.4951 -1.1220 N 0 0 0 0 0 0 -5.3116 -3.8894 -2.3724 C 0 0 0 0 0 0 -1.3656 -2.2187 0.0488 C 0 0 0 0 0 0 -1.3358 -0.6846 0.2061 C 0 0 1 0 0 0 -1.6840 -0.3852 1.1964 H 0 0 0 0 0 0 0.0513 -0.0715 -0.0370 C 0 0 0 0 0 0 -0.0949 1.3395 -0.1029 O 0 0 0 0 0 0 -2.1718 -0.0846 -0.7526 O 0 0 0 0 0 0 -4.7604 -3.6731 4.0782 H 0 0 0 0 0 0 -5.2573 -1.9883 3.8173 H 0 0 0 0 0 0 -6.4720 -3.2215 4.2088 H 0 0 0 0 0 0 -7.7507 -3.9280 2.1652 H 0 0 0 0 0 0 -5.2135 -3.1012 -3.1204 H 0 0 0 0 0 0 -4.8526 -4.7943 -2.7719 H 0 0 0 0 0 0 -6.3762 -4.0855 -2.2448 H 0 0 0 0 0 0 -0.8302 -2.4991 -0.8592 H 0 0 0 0 0 0 -0.7858 -2.6783 0.8514 H 0 0 0 0 0 0 0.4783 -0.4317 -0.9750 H 0 0 0 0 0 0 0.7400 -0.3452 0.7640 H 0 0 0 0 0 0 0.7578 1.7264 -0.2431 H 0 0 0 0 0 0 -1.8247 0.8027 -0.8164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00000221 > 15_S_19_17_14_16 > -14.5014 > 6.21517e-05 > 1 > 15_S_19_17_14_16 > 15_S_19_17_14_16 > ZINC00000221-0 $$$$ ZINC00000221 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.5922 -3.0576 3.6768 C 0 0 0 0 0 0 -5.7215 -3.2861 2.2315 N 0 0 0 0 0 0 -6.8889 -3.6111 1.6345 C 0 0 0 0 0 0 -5.3214 -3.4911 0.0799 C 0 0 0 0 0 0 -4.7516 -3.2094 1.2630 C 0 0 0 0 0 0 -3.2970 -2.8752 1.3316 C 0 0 0 0 0 0 -2.7696 -2.6297 2.4182 O 0 0 0 0 0 0 -2.6526 -2.8601 0.1305 N 0 0 0 0 0 0 -3.2307 -3.1847 -1.0782 C 0 0 0 0 0 0 -2.5834 -3.2145 -2.1249 O 0 0 0 0 0 0 -4.5646 -3.4976 -1.1110 N 0 0 0 0 0 0 -5.1995 -3.8193 -2.3951 C 0 0 0 0 0 0 -1.2786 -2.3059 0.1276 C 0 0 0 0 0 0 -1.3081 -0.7706 0.2999 C 0 0 1 0 0 0 -1.4582 -0.5117 1.3504 H 0 0 0 0 0 0 -0.0497 -0.0481 -0.2076 C 0 0 0 0 0 0 -0.3466 1.3396 -0.2462 O 0 0 0 0 0 0 -2.3812 -0.2157 -0.4292 O 0 0 0 0 0 0 -4.8651 -3.7582 4.0915 H 0 0 0 0 0 0 -5.2434 -2.0382 3.8525 H 0 0 0 0 0 0 -6.5511 -3.1988 4.1779 H 0 0 0 0 0 0 -7.8412 -3.7404 2.1299 H 0 0 0 0 0 0 -5.1061 -2.9789 -3.0865 H 0 0 0 0 0 0 -4.7128 -4.6799 -2.8588 H 0 0 0 0 0 0 -6.2594 -4.0529 -2.3073 H 0 0 0 0 0 0 -0.7351 -2.5575 -0.7844 H 0 0 0 0 0 0 -0.6792 -2.7540 0.9228 H 0 0 0 0 0 0 0.2221 -0.3821 -1.2110 H 0 0 0 0 0 0 0.8024 -0.2409 0.4467 H 0 0 0 0 0 0 0.4373 1.8147 -0.4907 H 0 0 0 0 0 0 -2.0831 0.6860 -0.5675 H 0 0 0 0 0 0 -6.6502 -3.7403 0.3107 N 0 3 0 0 0 0 -7.3475 -3.9740 -0.3870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 32 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00000221 > 14_S_18_16_13_15 > 16.1522 > 7.99751e-05 > 1 > 14_S_18_16_13_15 > 14_S_18_16_13_15 > ZINC00000221-1 $$$$ ZINC00002098 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2005 -1.8779 1.1737 C 0 0 0 0 0 0 1.1916 -0.4708 0.6220 C 0 0 0 0 0 0 0.0052 0.1030 0.4822 N 0 0 0 0 0 0 -0.0314 1.3523 -0.0019 C 0 0 0 0 0 0 1.1495 2.0253 -0.3398 C 0 0 0 0 0 0 2.3472 1.3254 -0.1593 C 0 0 0 0 0 0 2.3644 0.0708 0.3267 N 0 0 0 0 0 0 3.5388 1.9377 -0.4807 O 0 0 0 0 0 0 4.7379 1.1952 -0.2919 C 0 0 0 0 0 0 -1.2130 1.9772 -0.1333 N 0 0 0 0 0 0 -2.8320 1.3884 -0.0038 S 0 0 0 0 0 0 -3.6287 2.5810 0.3232 O 0 0 0 0 0 0 -3.0900 0.6290 -1.2371 O 0 0 0 0 0 0 -2.8297 0.2888 1.4133 C 0 0 0 0 0 0 -2.9035 -1.1051 1.2234 C 0 0 0 0 0 0 -2.8800 -1.9637 2.3403 C 0 0 0 0 0 0 -2.7861 -1.4247 3.6400 C 0 0 0 0 0 0 -2.7179 -0.0282 3.8255 C 0 0 0 0 0 0 -2.7414 0.8317 2.7093 C 0 0 0 0 0 0 -2.7600 -2.2409 4.6999 N 0 0 0 0 0 0 0.9759 -2.5896 0.3801 H 0 0 0 0 0 0 2.1735 -2.1266 1.5974 H 0 0 0 0 0 0 0.4497 -1.9856 1.9571 H 0 0 0 0 0 0 1.1627 3.0317 -0.7270 H 0 0 0 0 0 0 4.8741 0.9205 0.7551 H 0 0 0 0 0 0 4.7440 0.2897 -0.9005 H 0 0 0 0 0 0 5.5919 1.8024 -0.5904 H 0 0 0 0 0 0 -1.1724 2.9113 -0.4957 H 0 0 0 0 0 0 -2.9616 -1.5042 0.2217 H 0 0 0 0 0 0 -2.9289 -3.0316 2.1860 H 0 0 0 0 0 0 -2.6442 0.3944 4.8168 H 0 0 0 0 0 0 -2.6872 1.9027 2.8348 H 0 0 0 0 0 0 -2.8463 -1.8716 5.6360 H 0 0 0 0 0 0 -2.9700 -3.2235 4.5982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00002098 > -134.266 > 0.000131706 > 1 > ZINC00002098-2 $$$$ ZINC00002108 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.1134 3.3650 2.8707 C 0 0 0 0 0 0 2.2698 4.5908 2.5003 C 0 0 0 0 0 0 0.8045 4.3800 2.8211 C 0 0 0 0 0 0 0.4086 4.7272 4.0361 N 0 0 0 0 0 0 -0.8675 4.4473 4.2538 C 0 0 0 0 0 0 -1.7102 3.8378 3.4304 N 0 0 0 0 0 0 -1.1589 3.5419 2.2644 C 0 0 0 0 0 0 0.0861 3.7776 1.8869 N 0 0 0 0 0 0 -2.0060 2.8949 1.4020 N 0 0 0 0 0 0 -1.7041 2.2251 -0.1598 S 0 0 0 0 0 0 -1.6825 3.3540 -1.1036 O 0 0 0 0 0 0 -2.6985 1.1498 -0.3013 O 0 0 0 0 0 0 -0.0752 1.4837 -0.0413 C 0 0 0 0 0 0 1.0199 2.0777 -0.6986 C 0 0 0 0 0 0 2.3008 1.5030 -0.5790 C 0 0 0 0 0 0 2.4792 0.3372 0.1940 C 0 0 0 0 0 0 1.3786 -0.2575 0.8453 C 0 0 0 0 0 0 0.0969 0.3160 0.7261 C 0 0 0 0 0 0 3.6971 -0.2034 0.3137 N 0 0 0 0 0 0 -1.3919 4.7545 5.6417 C 0 0 0 0 0 0 -1.1772 3.5804 6.6042 C 0 0 0 0 0 0 2.7738 2.4829 2.3269 H 0 0 0 0 0 0 4.1642 3.5242 2.6321 H 0 0 0 0 0 0 3.0352 3.1500 3.9366 H 0 0 0 0 0 0 2.3759 4.8089 1.4370 H 0 0 0 0 0 0 2.6325 5.4701 3.0336 H 0 0 0 0 0 0 -2.9325 2.7672 1.7623 H 0 0 0 0 0 0 0.8711 2.9789 -1.2747 H 0 0 0 0 0 0 3.1373 1.9700 -1.0778 H 0 0 0 0 0 0 1.5053 -1.1499 1.4407 H 0 0 0 0 0 0 -0.7550 -0.1268 1.2203 H 0 0 0 0 0 0 3.8145 -1.1184 0.7251 H 0 0 0 0 0 0 4.4566 0.1085 -0.2747 H 0 0 0 0 0 0 -0.8939 5.6464 6.0240 H 0 0 0 0 0 0 -2.4531 4.9980 5.5795 H 0 0 0 0 0 0 -1.5566 3.8138 7.5984 H 0 0 0 0 0 0 -1.6906 2.6879 6.2457 H 0 0 0 0 0 0 -0.1166 3.3435 6.6926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00002108 > -199.708 > 0.000113437 > 1 > ZINC00002108-3 $$$$ ZINC00002110 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.9599 4.1935 0.7600 C 0 0 0 0 0 0 -0.9189 2.9312 1.5789 C 0 0 0 0 0 0 -0.3765 1.7149 1.2623 C 0 0 0 0 0 0 -0.5499 0.8351 2.2839 O 0 0 0 0 0 0 -1.2343 1.4803 3.3183 N 0 0 0 0 0 0 -1.4443 2.7053 2.8813 C 0 0 0 0 0 0 -2.0664 3.6670 3.5707 N 0 0 0 0 0 0 -2.8921 3.5813 5.0745 S 0 0 0 0 0 0 -2.9954 4.9818 5.5112 O 0 0 0 0 0 0 -4.0964 2.7739 4.8307 O 0 0 0 0 0 0 -1.7676 2.7094 6.1656 C 0 0 0 0 0 0 -1.9810 1.3488 6.4593 C 0 0 0 0 0 0 -1.0897 0.6720 7.3154 C 0 0 0 0 0 0 0.0070 1.3590 7.8758 C 0 0 0 0 0 0 0.2142 2.7226 7.5819 C 0 0 0 0 0 0 -0.6750 3.4001 6.7238 C 0 0 0 0 0 0 0.8523 0.7158 8.6895 N 0 0 0 0 0 0 0.3380 1.2044 0.0585 C 0 0 0 0 0 0 -1.9842 4.5070 0.5568 H 0 0 0 0 0 0 -0.4631 5.0197 1.2691 H 0 0 0 0 0 0 -0.4674 4.0720 -0.2050 H 0 0 0 0 0 0 -2.1770 4.5428 3.0955 H 0 0 0 0 0 0 -2.8196 0.8317 6.0164 H 0 0 0 0 0 0 -1.2573 -0.3730 7.5313 H 0 0 0 0 0 0 1.0492 3.2585 8.0091 H 0 0 0 0 0 0 -0.5303 4.4449 6.4928 H 0 0 0 0 0 0 1.6848 1.1604 9.0483 H 0 0 0 0 0 0 0.7701 -0.2772 8.8552 H 0 0 0 0 0 0 0.6142 0.1571 0.1826 H 0 0 0 0 0 0 1.2491 1.7749 -0.1195 H 0 0 0 0 0 0 -0.2933 1.2839 -0.8262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00002110 > -45.7449 > 7.3994e-05 > 1 > ZINC00002110-4 $$$$ ZINC00002663 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 3.7342 1.3235 1.4587 C 0 0 0 0 0 0 2.2757 0.8608 1.3615 C 0 0 0 0 0 0 1.4609 1.7019 0.3630 C 0 0 0 0 0 0 0.0047 1.1981 0.1337 C 0 0 1 0 0 0 0.0717 0.1136 0.0271 H 0 0 0 0 0 0 -0.8400 1.4318 1.4130 C 0 0 0 0 0 0 -0.6512 1.7284 -1.2060 C 0 0 2 0 0 0 0.1441 1.1298 -2.4176 C 0 0 0 0 0 0 0.1722 -0.0896 -2.5814 O 0 0 0 0 0 0 0.8018 1.9194 -3.2715 N 0 0 0 0 0 0 0.8106 3.2948 -3.1777 C 0 0 0 0 0 0 1.4828 4.0050 -4.0210 N 0 0 0 0 0 0 2.1547 3.1730 -4.9774 O 0 0 0 0 0 0 0.1003 3.9415 -2.1929 N 0 0 0 0 0 0 -0.6215 3.2952 -1.2710 C 0 0 0 0 0 0 -1.2737 3.9574 -0.4654 O 0 0 0 0 0 0 -2.1359 1.2454 -1.3132 C 0 0 0 0 0 0 -2.8820 1.5329 -2.6359 C 0 0 0 0 0 0 4.2405 1.2447 0.4962 H 0 0 0 0 0 0 3.7986 2.3608 1.7889 H 0 0 0 0 0 0 4.2877 0.7139 2.1735 H 0 0 0 0 0 0 1.8315 0.9075 2.3552 H 0 0 0 0 0 0 2.2540 -0.1880 1.0620 H 0 0 0 0 0 0 2.0155 1.7013 -0.5748 H 0 0 0 0 0 0 1.4450 2.7412 0.6955 H 0 0 0 0 0 0 -1.8252 0.9728 1.3476 H 0 0 0 0 0 0 -0.3743 0.9876 2.2909 H 0 0 0 0 0 0 -0.9780 2.4915 1.6270 H 0 0 0 0 0 0 1.3224 1.5089 -4.0328 H 0 0 0 0 0 0 2.5998 3.8103 -5.5201 H 0 0 0 0 0 0 0.0917 4.9481 -2.1702 H 0 0 0 0 0 0 -2.1783 0.1729 -1.1180 H 0 0 0 0 0 0 -2.7261 1.7101 -0.5234 H 0 0 0 0 0 0 -3.9159 1.1933 -2.5674 H 0 0 0 0 0 0 -2.9088 2.5984 -2.8653 H 0 0 0 0 0 0 -2.4337 1.0129 -3.4830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00002663 > 4_R_7_3_6_5 > -19.8821 > 6.70658e-05 > 1 > 4_R_7_3_6_5 > 7_S_8_15_4_17 > 4_R_7_3_6_5 > 7_S_8_15_4_17 > ZINC00002663-5 $$$$ ZINC00004050 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.2900 0.6604 0.2838 C 0 0 0 0 0 0 0.2632 -0.6489 0.2437 O 0 0 0 0 0 0 0.5506 -1.1883 -0.9926 C 0 0 0 0 0 0 1.1018 -2.4815 -1.1216 C 0 0 0 0 0 0 1.3454 -2.9070 -2.4524 C 0 0 0 0 0 0 1.0926 -2.2025 -3.5926 N 0 0 0 0 0 0 0.5857 -1.0003 -3.3091 C 0 0 0 0 0 0 0.3066 -0.4724 -2.1178 N 0 0 0 0 0 0 1.8694 -4.1819 -2.3505 N 0 0 0 0 0 0 1.9224 -4.4169 -1.0220 C 0 0 0 0 0 0 1.4715 -3.4585 -0.2107 N 0 0 0 0 0 0 2.3603 -5.0520 -3.4695 C 0 0 2 0 0 0 3.2480 -4.5345 -3.8376 H 0 0 0 0 0 0 1.3053 -5.3189 -4.5717 C 0 0 1 0 0 0 1.6275 -4.8629 -5.5098 H 0 0 0 0 0 0 1.2901 -6.8429 -4.6595 C 0 0 2 0 0 0 0.3162 -7.2405 -4.9499 H 0 0 0 0 0 0 1.7309 -7.2933 -3.2624 C 0 0 1 0 0 0 2.1931 -8.2816 -3.2922 H 0 0 0 0 0 0 2.7026 -6.2969 -2.9334 O 0 0 0 0 0 0 0.5730 -7.3128 -2.2397 C 0 0 0 0 0 0 1.0258 -7.8464 -1.0094 O 0 0 0 0 0 0 2.2555 -7.2979 -5.5889 O 0 0 0 0 0 0 0.0118 -4.8360 -4.2616 O 0 0 0 0 0 0 0.3885 1.3924 -0.1566 H 0 0 0 0 0 0 -1.2473 0.7036 -0.2376 H 0 0 0 0 0 0 -0.4629 0.9491 1.3203 H 0 0 0 0 0 0 0.3627 -0.3727 -4.1602 H 0 0 0 0 0 0 2.3159 -5.3455 -0.6282 H 0 0 0 0 0 0 0.1341 -6.3284 -2.0825 H 0 0 0 0 0 0 -0.2286 -7.9525 -2.6113 H 0 0 0 0 0 0 0.2957 -7.8968 -0.4098 H 0 0 0 0 0 0 3.1018 -7.2255 -5.1694 H 0 0 0 0 0 0 0.0684 -3.8853 -4.2867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC00004050 > 12_S_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > -7.84038 > 0.000104901 > 1 > 12_S_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_9_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00004050-6 $$$$ ZINC00004373 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0618 2.6126 -5.9116 C 0 0 0 0 0 0 0.2967 1.4299 -6.2788 N 0 0 0 0 0 0 -0.3453 0.6535 -5.3870 C 0 0 0 0 0 0 -1.0330 -0.4450 -5.8854 N 0 0 0 0 0 0 -1.0603 -0.6653 -6.8655 H 0 0 0 0 0 0 -1.7502 -1.3494 -5.1049 C 0 0 0 0 0 0 -2.3193 -2.2776 -5.6747 O 0 0 0 0 0 0 -1.7028 -1.0292 -3.7054 C 0 0 0 0 0 0 -0.9906 0.0803 -3.2996 C 0 0 0 0 0 0 -0.3034 0.9514 -4.1006 N 0 0 0 0 0 0 -1.1127 0.1395 -1.9265 N 0 0 0 0 0 0 -1.9106 -0.9286 -1.5890 C 0 0 0 0 0 0 -2.2813 -1.6574 -2.6041 N 0 0 0 0 0 0 -0.5458 1.1821 -1.0796 C 0 0 1 0 0 0 0.2952 1.6326 -1.6100 H 0 0 0 0 0 0 -1.5767 2.2786 -0.7550 C 0 0 0 0 0 0 -1.2863 2.6986 0.6887 C 0 0 2 0 0 0 -0.4295 3.3758 0.6729 H 0 0 0 0 0 0 -0.8663 1.3775 1.3401 C 0 0 1 0 0 0 -1.7506 0.7805 1.5695 H 0 0 0 0 0 0 -0.0208 0.6695 0.2780 C 0 0 0 0 0 0 -0.1367 1.6083 2.5215 O 0 0 0 0 0 0 -2.4754 3.3972 1.3742 C 0 0 0 0 0 0 -2.1186 3.7775 2.6909 O 0 0 0 0 0 0 1.8714 2.3467 -5.2304 H 0 0 0 0 0 0 1.4951 3.0825 -6.7946 H 0 0 0 0 0 0 0.4218 3.3412 -5.4120 H 0 0 0 0 0 0 0.3074 1.2416 -7.2697 H 0 0 0 0 0 0 -2.2119 -1.1518 -0.5749 H 0 0 0 0 0 0 -1.5125 3.1164 -1.4504 H 0 0 0 0 0 0 -2.5897 1.8790 -0.8239 H 0 0 0 0 0 0 -0.0440 -0.4146 0.3903 H 0 0 0 0 0 0 1.0244 0.9664 0.3816 H 0 0 0 0 0 0 -0.5882 2.3138 2.9790 H 0 0 0 0 0 0 -2.7607 4.2875 0.8117 H 0 0 0 0 0 0 -3.3475 2.7422 1.4082 H 0 0 0 0 0 0 -2.8219 4.2914 3.0643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00004373 > 14_S_11_21_16_15 > 17_S_19_23_16_18 > 19_R_22_17_21_20 > 11.3501 > 5.62101e-05 > 1 > 14_S_11_21_16_15 > 17_S_19_23_16_18 > 19_R_22_17_21_20 > 14_S_11_21_16_15 > 17_S_19_23_16_18 > 19_R_22_17_21_20 > ZINC00004373-7 $$$$ ZINC00004965 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2163 0.9546 -1.0542 C 0 0 0 0 0 0 1.2163 1.8230 -0.8648 N 0 0 0 0 0 0 0.0726 1.4013 -0.2871 C 0 0 0 0 0 0 -0.0413 0.0468 0.1046 C 0 0 0 0 0 0 1.0986 -0.7570 -0.1628 C 0 0 0 0 0 0 2.2624 -0.3452 -0.7452 N 0 0 0 0 0 0 0.7649 -2.0205 0.2928 N 0 0 0 0 0 0 -0.5125 -1.8950 0.8006 C 0 0 0 0 0 0 -1.0405 -0.7021 0.7116 N 0 0 0 0 0 0 1.5877 -3.1955 0.2583 C 0 0 1 0 0 0 2.5254 -2.9083 0.7415 H 0 0 0 0 0 0 1.1139 -4.5509 0.8032 C 0 0 0 0 0 0 1.9989 -5.2198 -0.2570 C 0 0 2 0 0 0 3.0182 -5.2993 0.1278 H 0 0 0 0 0 0 1.8693 -3.9193 -1.0706 C 0 0 2 0 0 0 0.9444 -3.9523 -1.6513 H 0 0 0 0 0 0 3.0264 -3.4668 -1.9505 C 0 0 0 0 0 0 3.1908 -4.4030 -2.9974 O 0 0 0 0 0 0 1.5645 -6.5318 -0.8910 C 0 0 0 0 0 0 1.5628 -7.5329 0.1047 O 0 0 0 0 0 0 -0.9061 2.2918 -0.1091 N 0 0 0 0 0 0 3.1046 1.3611 -1.5185 H 0 0 0 0 0 0 -1.0496 -2.7214 1.2447 H 0 0 0 0 0 0 1.4052 -4.7662 1.8318 H 0 0 0 0 0 0 0.0555 -4.7549 0.6361 H 0 0 0 0 0 0 2.8255 -2.4832 -2.3767 H 0 0 0 0 0 0 3.9510 -3.3870 -1.3772 H 0 0 0 0 0 0 3.8876 -4.1009 -3.5613 H 0 0 0 0 0 0 0.5693 -6.4494 -1.3297 H 0 0 0 0 0 0 2.2475 -6.8145 -1.6937 H 0 0 0 0 0 0 1.3594 -8.3615 -0.3023 H 0 0 0 0 0 0 -1.7625 1.9804 0.3252 H 0 0 0 0 0 0 -0.7722 3.2450 -0.4037 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00004965 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > -3.26642 > 8.56523e-05 > 1 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > 10_S_7_15_12_11 > 13_R_19_15_12_14 > 15_S_17_10_13_16 > ZINC00004965-8 $$$$ ZINC00005081 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 6.6133 -1.4936 -0.3875 C 0 0 0 0 0 0 5.1512 -1.1252 -0.2711 C 0 0 0 0 0 0 4.0833 -1.7694 -0.7479 C 0 0 0 0 0 0 2.9662 -1.0413 -0.3794 N 0 0 0 0 0 0 1.6762 -1.3501 -0.6637 C 0 0 0 0 0 0 1.3277 -2.3425 -1.3068 O 0 0 0 0 0 0 0.7311 -0.3383 -0.1029 C 0 0 0 0 0 0 1.2591 0.7243 0.5923 C 0 0 0 0 0 0 2.5875 1.0098 0.8579 N 0 0 0 0 0 0 3.3672 0.0958 0.3528 C 0 0 0 0 0 0 4.7459 0.0096 0.4000 N 0 0 0 0 0 0 5.3697 0.6553 0.8592 H 0 0 0 0 0 0 0.1766 1.4982 0.9983 N 0 0 0 0 0 0 -0.9099 0.8591 0.5259 C 0 0 0 0 0 0 -0.6577 -0.2590 -0.1522 N 0 0 0 0 0 0 0.2032 2.7300 1.7705 C 0 0 0 0 0 0 -0.0270 3.8274 0.9330 O 0 0 0 0 0 0 0.9851 4.1585 -0.0238 C 0 0 0 0 0 0 0.3576 5.2004 -0.9663 C 0 0 0 0 0 0 -0.0439 6.3239 -0.2066 O 0 0 0 0 0 0 2.3407 4.5816 0.5971 C 0 0 0 0 0 0 2.2174 5.7854 1.3253 O 0 0 0 0 0 0 6.9072 -1.5442 -1.4366 H 0 0 0 0 0 0 7.2527 -0.7648 0.1113 H 0 0 0 0 0 0 6.7932 -2.4704 0.0631 H 0 0 0 0 0 0 3.9799 -2.6829 -1.3184 H 0 0 0 0 0 0 -1.9126 1.2298 0.6819 H 0 0 0 0 0 0 -0.6011 2.6821 2.5050 H 0 0 0 0 0 0 1.1424 2.8058 2.3179 H 0 0 0 0 0 0 1.1804 3.2790 -0.6385 H 0 0 0 0 0 0 1.0644 5.5073 -1.7382 H 0 0 0 0 0 0 -0.5127 4.7784 -1.4709 H 0 0 0 0 0 0 -0.5909 5.9802 0.4923 H 0 0 0 0 0 0 2.7710 3.8069 1.2297 H 0 0 0 0 0 0 3.0602 4.7495 -0.2046 H 0 0 0 0 0 0 1.5480 6.3022 0.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00005081 > 45.6944 > 6.4547e-05 > 1 > ZINC00005081-9 $$$$ ZINC00005231 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8768 2.0374 -7.4913 C 0 0 0 0 0 0 -0.4550 3.0484 -6.5114 C 0 0 0 0 0 0 -0.1100 3.8962 -5.7031 C 0 0 0 0 0 0 0.2954 4.8573 -4.7237 C 0 0 0 0 0 0 0.3297 4.5954 -3.3969 C 0 0 0 0 0 0 0.7395 5.5482 -2.4724 N 0 0 0 0 0 0 1.0797 6.8431 -2.9119 C 0 0 0 0 0 0 1.3983 7.7164 -2.1117 O 0 0 0 0 0 0 1.0485 7.0874 -4.2564 N 0 0 0 0 0 0 0.6887 6.1911 -5.1479 C 0 0 0 0 0 0 0.7060 6.5876 -6.4297 N 0 0 0 0 0 0 0.7460 5.2955 -0.9777 C 0 0 2 0 0 0 0.1028 6.0728 -0.5584 H 0 0 0 0 0 0 2.1784 5.3024 -0.4127 C 0 0 2 0 0 0 2.8488 5.9942 -0.9229 H 0 0 0 0 0 0 2.5555 3.8431 -0.5434 C 0 0 2 0 0 0 2.8280 3.6259 -1.5777 H 0 0 0 0 0 0 1.2354 3.1524 -0.1854 C 0 0 1 0 0 0 1.1134 3.1357 0.8995 H 0 0 0 0 0 0 0.2350 4.0114 -0.7385 O 0 0 0 0 0 0 1.1113 1.7358 -0.7690 C 0 0 0 0 0 0 0.0169 1.0607 -0.1786 O 0 0 0 0 0 0 3.6293 3.5135 0.3213 O 0 0 0 0 0 0 2.1255 5.6358 0.8821 F 0 0 0 0 0 0 -1.2600 1.1579 -6.9735 H 0 0 0 0 0 0 -1.6615 2.4445 -8.1293 H 0 0 0 0 0 0 -0.0289 1.7449 -8.1109 H 0 0 0 0 0 0 0.0209 3.6142 -3.0685 H 0 0 0 0 0 0 0.9848 7.5380 -6.6221 H 0 0 0 0 0 0 0.4280 5.9650 -7.1714 H 0 0 0 0 0 0 2.0172 1.1701 -0.5453 H 0 0 0 0 0 0 1.0069 1.7599 -1.8536 H 0 0 0 0 0 0 -0.0226 0.1790 -0.5169 H 0 0 0 0 0 0 3.4595 3.9310 1.1563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00005231 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 5.24232 > 0.000158136 > 1 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_6_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00005231-10 $$$$ ZINC00005281 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.4286 6.5332 0.5897 C 0 0 0 0 0 0 6.7462 5.0329 0.4810 C 0 0 0 0 0 0 5.6754 4.1372 1.1034 C 0 0 0 0 0 0 4.6818 4.5977 1.6665 O 0 0 0 0 0 0 5.9560 2.8388 0.9463 O 0 0 0 0 0 0 5.0770 1.8438 1.4518 C 0 0 0 0 0 0 4.8902 0.7487 0.3846 C 0 0 1 0 0 0 5.8510 0.5329 -0.0847 H 0 0 0 0 0 0 4.2855 -0.5356 0.9383 C 0 0 0 0 0 0 2.8045 -0.2261 0.9451 C 0 0 0 0 0 0 2.6465 0.7109 -0.2670 C 0 0 2 0 0 0 2.1587 0.2453 -1.1271 H 0 0 0 0 0 0 3.9402 1.1438 -0.6047 O 0 0 0 0 0 0 1.7908 1.9096 0.0741 N 0 0 0 0 0 0 2.2498 3.2144 -0.0434 C 0 0 0 0 0 0 1.4806 4.2814 0.2635 C 0 0 0 0 0 0 0.1260 4.0020 0.6774 C 0 0 0 0 0 0 -0.3257 2.7691 0.7279 N 0 0 0 0 0 0 0.4429 1.6798 0.4230 C 0 0 0 0 0 0 -0.0235 0.5441 0.4484 O 0 0 0 0 0 0 -0.7191 4.9834 1.0127 N 0 0 0 0 0 0 7.2166 7.1306 0.1317 H 0 0 0 0 0 0 5.4916 6.7761 0.0872 H 0 0 0 0 0 0 6.3389 6.8432 1.6316 H 0 0 0 0 0 0 7.6967 4.8194 0.9697 H 0 0 0 0 0 0 6.8592 4.7535 -0.5665 H 0 0 0 0 0 0 4.1124 2.2414 1.7691 H 0 0 0 0 0 0 5.5460 1.4193 2.3395 H 0 0 0 0 0 0 4.4858 -1.3611 0.2541 H 0 0 0 0 0 0 4.6710 -0.8102 1.9205 H 0 0 0 0 0 0 2.5283 0.2973 1.8616 H 0 0 0 0 0 0 2.1712 -1.1079 0.8416 H 0 0 0 0 0 0 3.2541 3.4147 -0.3800 H 0 0 0 0 0 0 1.8970 5.2757 0.1927 H 0 0 0 0 0 0 -0.4285 5.9473 1.0240 H 0 0 0 0 0 0 -1.6531 4.7174 1.2860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00005281 > 7_R_13_6_9_8 > 11_S_13_14_10_12 > -29.3821 > 0.000100999 > 1 > 7_R_13_6_9_8 > 11_S_13_14_10_12 > 7_R_13_6_9_8 > 11_S_13_14_10_12 > ZINC00005281-11 $$$$ ZINC00005618 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.9961 2.0691 1.6801 C 0 0 0 0 0 0 -4.3656 0.5739 1.6858 C 0 0 0 0 0 0 -3.2840 -0.3838 1.1882 C 0 0 0 0 0 0 -2.0588 0.0004 0.7618 C 0 0 0 0 0 0 -1.1263 -0.9198 0.3182 N 0 0 0 0 0 0 -1.4072 -2.3036 0.3079 C 0 0 0 0 0 0 -0.6090 -3.1751 -0.0338 O 0 0 0 0 0 0 -2.7888 -2.7091 0.7822 C 0 0 0 0 0 0 -3.6802 -1.8293 1.2024 N 0 3 0 0 0 0 -4.8164 -2.1480 1.6223 O 0 5 0 0 0 0 0.2356 -0.4664 -0.1492 C 0 0 2 0 0 0 0.5592 -1.1779 -0.9135 H 0 0 0 0 0 0 1.2069 -0.3560 1.0325 C 0 0 0 0 0 0 1.3043 1.1445 1.2311 C 0 0 2 0 0 0 0.4857 1.4945 1.8623 H 0 0 0 0 0 0 1.1300 1.6633 -0.2011 C 0 0 1 0 0 0 2.0496 1.5046 -0.7686 H 0 0 0 0 0 0 0.1087 0.8081 -0.7075 O 0 0 0 0 0 0 0.6752 3.1298 -0.2818 C 0 0 0 0 0 0 0.7957 3.6079 -1.6088 O 0 0 0 0 0 0 2.5489 1.4976 1.8013 O 0 0 0 0 0 0 -3.1415 2.2739 2.3254 H 0 0 0 0 0 0 -3.7628 2.4198 0.6741 H 0 0 0 0 0 0 -4.8310 2.6674 2.0466 H 0 0 0 0 0 0 -5.2555 0.4135 1.0752 H 0 0 0 0 0 0 -4.6427 0.2669 2.6954 H 0 0 0 0 0 0 -1.7967 1.0458 0.7543 H 0 0 0 0 0 0 -3.0858 -3.7446 0.7922 H 0 0 0 0 0 0 0.8595 -0.9011 1.9109 H 0 0 0 0 0 0 2.1645 -0.7734 0.7165 H 0 0 0 0 0 0 -0.3500 3.2421 0.0723 H 0 0 0 0 0 0 1.3104 3.7444 0.3579 H 0 0 0 0 0 0 0.5227 4.5121 -1.6382 H 0 0 0 0 0 0 2.6143 1.1284 2.6697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 9 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M CHG 2 9 1 10 -1 M END > ZINC00005618 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 24.7893 > 0.000140125 > 1 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00005618-12 $$$$ ZINC00006272 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.6882 3.5001 0.9214 C 0 0 0 0 0 0 0.9326 2.2040 0.6974 N 0 0 0 0 0 0 -0.0216 1.4376 0.1304 C 0 0 0 0 0 0 -1.2615 2.0257 -0.2133 C 0 0 0 0 0 0 -1.3781 3.4087 0.0873 C 0 0 0 0 0 0 -0.4222 4.1970 0.6593 N 0 0 0 0 0 0 -2.6515 3.7630 -0.3239 N 0 0 0 0 0 0 -3.1965 2.6056 -0.8435 C 0 0 0 0 0 0 -2.4273 1.5495 -0.7976 N 0 0 0 0 0 0 -3.2552 5.0642 -0.2447 C 0 0 1 0 0 0 -2.5472 5.7428 -0.7283 H 0 0 0 0 0 0 -4.6816 5.3411 -0.7484 C 0 0 0 0 0 0 -4.7945 6.4272 0.3308 C 0 0 2 0 0 0 -3.7178 5.6419 1.1069 C 0 0 2 0 0 0 -4.2002 4.8365 1.6655 H 0 0 0 0 0 0 -2.7389 6.3803 2.0120 C 0 0 0 0 0 0 -3.4171 6.8112 3.1776 O 0 0 0 0 0 0 -6.1323 6.7277 1.0005 C 0 0 0 0 0 0 -7.1450 6.8773 0.0222 O 0 0 0 0 0 0 -4.2773 7.5635 -0.1499 F 0 0 0 0 0 0 0.2532 0.1487 -0.0832 N 0 0 0 0 0 0 1.4985 4.0557 1.3738 H 0 0 0 0 0 0 -4.1918 2.5622 -1.2635 H 0 0 0 0 0 0 -4.7540 5.7135 -1.7706 H 0 0 0 0 0 0 -5.3833 4.5253 -0.5710 H 0 0 0 0 0 0 -1.9179 5.7260 2.3055 H 0 0 0 0 0 0 -2.2976 7.2371 1.5009 H 0 0 0 0 0 0 -2.7964 7.2555 3.7372 H 0 0 0 0 0 0 -6.4163 5.9231 1.6797 H 0 0 0 0 0 0 -6.0614 7.6350 1.6023 H 0 0 0 0 0 0 -7.9122 7.2415 0.4367 H 0 0 0 0 0 0 1.1538 -0.2183 0.1768 H 0 0 0 0 0 0 -0.4567 -0.4275 -0.5109 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00006272 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 7.67954 > 6.3542e-05 > 1 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > 10_S_7_14_12_11 > 13_S_20_18_14_12 > 14_S_13_16_10_15 > ZINC00006272-13 $$$$ ZINC00006512 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.9614 -2.9424 -0.2048 C 0 0 0 0 0 0 -0.8225 -1.9851 -0.2781 C 0 0 0 0 0 0 0.5196 -2.1231 -0.4913 C 0 0 0 0 0 0 1.0674 -0.8111 -0.4445 C 0 0 0 0 0 0 0.0230 0.0405 -0.2032 C 0 0 0 0 0 0 -1.1367 -0.6741 -0.1024 O 0 0 0 0 0 0 -0.0782 1.5385 -0.0477 C 0 0 2 0 0 0 -0.8991 1.9021 1.1989 C 0 0 0 0 0 0 -0.4883 1.7218 2.3457 O 0 0 0 0 0 0 -2.0610 2.4577 0.8526 O 0 0 0 0 0 0 -2.1576 2.7197 -0.5371 C 0 0 1 0 0 0 -2.2801 3.7882 -0.7189 H 0 0 0 0 0 0 -0.8541 2.2479 -1.1838 C 0 0 2 0 0 0 -1.2130 1.3589 -2.2003 O 0 0 0 0 0 0 -2.5495 1.6307 -2.6011 C 0 0 0 0 0 0 -3.2359 1.9210 -1.2688 C 0 0 1 0 0 0 -4.1533 2.4970 -1.3936 H 0 0 0 0 0 0 -3.5490 0.6770 -0.6606 O 0 0 0 0 0 0 -0.1076 3.3383 -1.6759 O 0 0 0 0 0 0 1.2244 2.0964 0.1005 O 0 0 0 0 0 0 -2.6718 -2.7601 -1.0113 H 0 0 0 0 0 0 -1.6127 -3.9718 -0.2868 H 0 0 0 0 0 0 -2.4918 -2.8396 0.7422 H 0 0 0 0 0 0 1.0433 -3.0526 -0.6634 H 0 0 0 0 0 0 2.0992 -0.5194 -0.5775 H 0 0 0 0 0 0 -2.9926 0.7992 -3.1506 H 0 0 0 0 0 0 -2.5615 2.5120 -3.2450 H 0 0 0 0 0 0 -2.7653 0.1378 -0.6526 H 0 0 0 0 0 0 0.7684 3.1831 -1.3246 H 0 0 0 0 0 0 1.5035 1.8241 0.9664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00006512 > 7_R_20_8_13_5 > 11_R_10_13_16_12 > 13_S_14_19_7_11 > 16_R_18_11_15_17 > 51.691 > 0.000131087 > 1 > 7_R_20_8_13_5 > 11_R_10_13_16_12 > 13_S_14_19_7_11 > 16_R_18_11_15_17 > 7_R_20_8_13_5 > 11_R_10_13_16_12 > 13_S_14_19_7_11 > 16_R_18_11_15_17 > ZINC00006512-14 $$$$ ZINC00008340 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.8098 2.3875 -2.4571 C 0 0 0 0 0 0 -5.3941 1.4186 -3.1716 N 0 0 0 0 0 0 -4.7526 0.2454 -3.3502 C 0 0 0 0 0 0 -3.4737 0.0674 -2.7721 C 0 0 0 0 0 0 -2.9843 1.1799 -2.0381 C 0 0 0 0 0 0 -3.6198 2.3712 -1.8479 N 0 0 0 0 0 0 -1.7516 0.7806 -1.5550 N 0 0 0 0 0 0 -1.5636 -0.4932 -2.0512 C 0 0 0 0 0 0 -2.5546 -0.9736 -2.7559 N 0 0 0 0 0 0 -0.8137 1.5742 -0.7775 C 0 0 2 0 0 0 -0.2379 2.2712 -1.3837 H 0 0 0 0 0 0 -0.1752 0.8517 0.3839 C 0 0 0 0 0 0 -1.2211 1.9178 0.6523 C 0 0 0 0 0 0 -2.5718 1.4924 1.2380 C 0 0 0 0 0 0 -2.4863 1.2948 2.6407 O 0 0 0 0 0 0 -0.7837 3.2747 1.1915 C 0 0 0 0 0 0 -0.3576 3.1287 2.5278 O 0 0 0 0 0 0 -5.3608 -0.6996 -4.0708 N 0 0 0 0 0 0 -5.3774 3.3035 -2.3602 H 0 0 0 0 0 0 -0.6619 -1.0620 -1.8675 H 0 0 0 0 0 0 -0.4616 -0.1765 0.5950 H 0 0 0 0 0 0 0.8536 1.1022 0.6357 H 0 0 0 0 0 0 -3.3246 2.2488 1.0106 H 0 0 0 0 0 0 -2.9069 0.5591 0.7850 H 0 0 0 0 0 0 -3.3275 0.9913 2.9544 H 0 0 0 0 0 0 0.0354 3.6808 0.5971 H 0 0 0 0 0 0 -1.6125 3.9817 1.1349 H 0 0 0 0 0 0 -0.9794 2.5233 2.9308 H 0 0 0 0 0 0 -4.8817 -1.5764 -4.2151 H 0 0 0 0 0 0 -6.2676 -0.5162 -4.4682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00008340 > 10_R_7_13_12_11 > 14.6231 > 9.94146e-05 > 1 > 10_R_7_13_12_11 > 10_R_7_13_12_11 > ZINC00008340-15 $$$$ ZINC00008675 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.8846 2.3288 10.2215 C 0 0 0 0 0 0 -0.2576 1.3501 9.9066 C 0 0 2 0 0 0 0.0992 0.3210 9.9458 H 0 0 0 0 0 0 -0.8952 1.6273 8.5312 C 0 0 0 0 0 0 -1.9787 2.2185 8.5088 O 0 0 0 0 0 0 -0.1765 1.2011 7.2957 C 0 0 0 0 0 0 -0.7139 1.5474 6.0365 C 0 0 0 0 0 0 -0.0705 1.1613 4.8424 C 0 0 0 0 0 0 -0.6400 1.5307 3.6077 C 0 0 0 0 0 0 -0.0337 1.1686 2.3918 C 0 0 0 0 0 0 1.1677 0.4208 2.4254 C 0 0 0 0 0 0 1.7514 0.0423 3.6530 C 0 0 0 0 0 0 1.1338 0.4112 4.8818 C 0 0 0 0 0 0 1.6671 0.0618 6.1514 C 0 0 0 0 0 0 1.0188 0.4494 7.3378 C 0 0 0 0 0 0 2.8186 -0.6568 6.2619 O 0 0 0 0 0 0 2.9164 -0.6826 3.6163 O 0 0 0 0 0 0 -0.6659 1.5764 1.2371 O 0 0 0 0 0 0 -0.0852 1.2261 -0.0105 C 0 0 0 0 0 0 -1.2442 1.5076 10.9090 O 0 0 0 0 0 0 0.5399 3.3636 10.2057 H 0 0 0 0 0 0 1.2996 2.1336 11.2107 H 0 0 0 0 0 0 1.7004 2.2419 9.5036 H 0 0 0 0 0 0 -1.6319 2.1180 5.9861 H 0 0 0 0 0 0 -1.5573 2.1015 3.5836 H 0 0 0 0 0 0 1.6552 0.1290 1.5089 H 0 0 0 0 0 0 1.4673 0.1523 8.2738 H 0 0 0 0 0 0 3.1216 -0.8359 5.3712 H 0 0 0 0 0 0 3.2192 -0.8644 2.7378 H 0 0 0 0 0 0 -0.0307 0.1438 -0.1352 H 0 0 0 0 0 0 0.9117 1.6550 -0.1209 H 0 0 0 0 0 0 -0.7034 1.6193 -0.8175 H 0 0 0 0 0 0 -1.9240 2.0429 10.5099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00008675 > 2_R_20_4_1_3 > 34.8496 > 9.59369e-05 > 1 > 2_R_20_4_1_3 > 2_R_20_4_1_3 > ZINC00008675-16 $$$$ ZINC00008777 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.9174 5.8193 0.1228 C 0 0 0 0 0 0 0.2190 4.7205 0.2573 N 0 0 0 0 0 0 1.1724 3.7135 0.1730 C 0 0 0 0 0 0 1.1215 2.2998 0.2403 C 0 0 0 0 0 0 2.2816 1.6057 0.1231 N 0 0 0 0 0 0 3.4226 2.2691 -0.0548 C 0 0 0 0 0 0 3.6364 3.5805 -0.1357 N 0 0 0 0 0 0 2.4653 4.2686 -0.0187 C 0 0 0 0 0 0 2.2723 5.6359 -0.0545 N 0 0 0 0 0 0 3.2960 6.6471 -0.2239 C 0 0 2 0 0 0 4.0676 6.2752 -0.9007 H 0 0 0 0 0 0 3.8844 7.1117 1.1019 C 0 0 0 0 0 0 4.1463 8.4824 0.9062 O 0 0 0 0 0 0 3.2347 8.8799 -0.0635 C 0 0 1 0 0 0 3.7735 9.5131 -0.7706 H 0 0 0 0 0 0 2.7298 7.7904 -0.7667 O 0 0 0 0 0 0 2.0831 9.6732 0.5807 C 0 0 0 0 0 0 1.3035 8.8894 1.4670 O 0 0 0 0 0 0 4.5361 1.4947 -0.1651 N 0 0 0 0 0 0 -0.0451 1.6532 0.4204 N 0 0 0 0 0 0 -0.2018 0.2121 0.5072 C 0 0 0 0 0 0 -0.3344 -0.5750 -0.7748 C 0 0 0 0 0 0 -1.5324 -0.3933 0.1268 C 0 0 0 0 0 0 0.4640 6.8018 0.1458 H 0 0 0 0 0 0 3.1510 6.9885 1.9003 H 0 0 0 0 0 0 4.7786 6.5414 1.3540 H 0 0 0 0 0 0 2.5093 10.5220 1.1174 H 0 0 0 0 0 0 1.4459 10.0692 -0.2112 H 0 0 0 0 0 0 0.7526 9.4650 1.9760 H 0 0 0 0 0 0 4.4581 0.5145 0.0550 H 0 0 0 0 0 0 5.4382 1.9399 -0.1219 H 0 0 0 0 0 0 -0.8872 2.1996 0.5352 H 0 0 0 0 0 0 0.3432 -0.2767 1.3134 H 0 0 0 0 0 0 -0.3152 -0.0220 -1.7122 H 0 0 0 0 0 0 0.1323 -1.5576 -0.8062 H 0 0 0 0 0 0 -1.8696 -1.2602 0.6920 H 0 0 0 0 0 0 -2.3217 0.2701 -0.2216 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00008777 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > -16.8143 > 4.10096e-05 > 1 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > 10_S_16_9_12_11 > 14_S_16_13_17_15 > ZINC00008777-17 $$$$ ZINC00010952 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.3829 -2.7173 1.0980 C 0 0 0 0 0 0 -0.7837 -3.1891 1.9298 C 0 0 0 0 0 0 -1.0035 -4.4718 2.3486 C 0 0 0 0 0 0 -2.1426 -4.5673 3.0759 O 0 0 0 0 0 0 -2.6759 -3.3188 3.1320 C 0 0 0 0 0 0 -1.8843 -2.4279 2.4465 C 0 0 0 0 0 0 -2.2209 -0.9833 2.3357 C 0 0 0 0 0 0 -3.2454 -0.4904 2.8122 O 0 0 0 0 0 0 -1.2785 -0.2934 1.6478 O 0 0 0 0 0 0 -1.5262 1.0668 1.4339 C 0 0 2 0 0 0 -1.9214 1.5011 2.3559 H 0 0 0 0 0 0 -2.5280 1.2678 0.2622 C 0 0 2 0 0 0 -3.4196 0.6630 0.4348 H 0 0 0 0 0 0 -1.8674 0.8496 -1.0615 C 0 0 2 0 0 0 -1.7292 -0.2337 -1.0803 H 0 0 0 0 0 0 -0.5255 1.5612 -1.2571 C 0 0 1 0 0 0 -0.6810 2.6307 -1.4101 H 0 0 0 0 0 0 0.3694 1.3362 -0.0244 C 0 0 2 0 0 0 0.6242 0.2790 0.0665 H 0 0 0 0 0 0 -0.3442 1.7655 1.1379 O 0 0 0 0 0 0 1.6697 2.1443 -0.0905 C 0 0 0 0 0 0 0.0389 1.0086 -2.4224 O 0 0 0 0 0 0 -2.7330 1.2435 -2.1071 O 0 0 0 0 0 0 -2.9596 2.6154 0.1735 O 0 0 0 0 0 0 -3.9538 -3.2168 3.9010 C 0 0 0 0 0 0 0.9488 -1.9531 1.6315 H 0 0 0 0 0 0 1.0576 -3.5438 0.8730 H 0 0 0 0 0 0 0.0344 -2.2973 0.1542 H 0 0 0 0 0 0 -0.4698 -5.4031 2.2213 H 0 0 0 0 0 0 1.4702 3.2133 -0.1634 H 0 0 0 0 0 0 2.2787 1.9762 0.7975 H 0 0 0 0 0 0 2.2623 1.8557 -0.9594 H 0 0 0 0 0 0 -0.6789 0.9614 -3.0447 H 0 0 0 0 0 0 -3.2113 1.9889 -1.7526 H 0 0 0 0 0 0 -2.2195 3.1632 0.4038 H 0 0 0 0 0 0 -4.7632 -2.8647 3.2613 H 0 0 0 0 0 0 -4.2464 -4.1839 4.3104 H 0 0 0 0 0 0 -3.8511 -2.5183 4.7314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC00010952 > 10_R_9_20_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_R_22_14_18_17 > 18_R_20_16_21_19 > 20.6852 > 7.75011e-05 > 1 > 10_R_9_20_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_R_22_14_18_17 > 18_R_20_16_21_19 > 10_R_9_20_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_R_22_14_18_17 > 18_R_20_16_21_19 > ZINC00010952-18 $$$$ ZINC00011177 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.8551 -3.6656 -2.0492 C 0 0 0 0 0 0 -3.7823 -2.3734 -2.8410 C 0 0 0 0 0 0 -3.0299 -1.3031 -2.4975 C 0 0 0 0 0 0 -3.0096 -0.1471 -3.2612 N 0 0 0 0 0 0 -3.7663 -0.0673 -4.4431 C 0 0 0 0 0 0 -3.7154 0.9290 -5.1568 O 0 0 0 0 0 0 -4.5211 -1.1549 -4.7804 N 0 0 0 0 0 0 -4.5620 -2.2521 -4.0579 C 0 0 0 0 0 0 -5.3452 -3.2445 -4.4984 N 0 0 0 0 0 0 -2.1801 1.0525 -2.8730 C 0 0 2 0 0 0 -2.7675 1.9384 -3.1308 H 0 0 0 0 0 0 -0.7859 1.0260 -3.5424 C 0 0 1 0 0 0 -0.6782 1.9369 -4.1335 H 0 0 0 0 0 0 0.1484 1.0224 -2.3443 C 0 0 0 0 0 0 -0.7104 1.6383 -1.2447 C 0 0 1 0 0 0 -0.7765 2.7187 -1.3920 H 0 0 0 0 0 0 -1.9689 1.0295 -1.4950 O 0 0 0 0 0 0 -0.2323 1.2998 0.1736 C 0 0 0 0 0 0 -0.8134 2.2042 1.0894 O 0 0 0 0 0 0 -0.5402 -0.1141 -4.3467 O 0 0 0 0 0 0 -4.8785 -3.8529 -1.7240 H 0 0 0 0 0 0 -3.5198 -4.5034 -2.6607 H 0 0 0 0 0 0 -3.2218 -3.6180 -1.1634 H 0 0 0 0 0 0 -2.4290 -1.3623 -1.6024 H 0 0 0 0 0 0 -5.4191 -4.1092 -3.9880 H 0 0 0 0 0 0 -5.8615 -3.0923 -5.3514 H 0 0 0 0 0 0 1.0717 1.5728 -2.5254 H 0 0 0 0 0 0 0.4117 -0.0008 -2.0716 H 0 0 0 0 0 0 -0.4814 0.2704 0.4355 H 0 0 0 0 0 0 0.8518 1.4013 0.2421 H 0 0 0 0 0 0 -0.6235 1.9168 1.9697 H 0 0 0 0 0 0 -1.3816 -0.3556 -4.7180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00011177 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > -27.2846 > 0.000111198 > 1 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_4_12_11 > 12_R_20_10_14_13 > 15_R_17_18_14_16 > ZINC00011177-19 $$$$ ZINC00011423 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.5934 1.8498 -0.3862 C 0 0 0 0 0 0 2.3999 1.1503 -0.0647 O 0 0 0 0 0 0 1.2147 1.8529 -0.0596 C 0 0 0 0 0 0 1.1068 3.2324 -0.3487 C 0 0 0 0 0 0 -0.1511 3.8610 -0.3183 C 0 0 0 0 0 0 -1.3228 3.1359 -0.0074 C 0 0 0 0 0 0 -1.2284 1.7515 0.3013 C 0 0 0 0 0 0 0.0488 1.1320 0.2639 C 0 0 0 0 0 0 -2.3759 1.0688 0.6584 O 0 0 0 0 0 0 -2.3058 -0.3368 0.8474 C 0 0 0 0 0 0 -2.6073 3.8656 -0.0140 C 0 0 0 0 0 0 -3.6120 3.3390 -0.7160 N 0 0 0 0 0 0 -4.6948 4.0790 -0.6739 C 0 0 0 0 0 0 -4.8887 5.2296 -0.0616 N 0 0 0 0 0 0 -3.7986 5.6229 0.5644 C 0 0 0 0 0 0 -2.6253 5.0356 0.6312 N 0 0 0 0 0 0 -3.8932 6.8079 1.2236 N 0 0 0 0 0 0 -5.7585 3.5917 -1.3654 N 0 0 0 0 0 0 4.4358 1.1591 -0.3499 H 0 0 0 0 0 0 3.5524 2.2665 -1.3935 H 0 0 0 0 0 0 3.7920 2.6492 0.3289 H 0 0 0 0 0 0 1.9699 3.8311 -0.5962 H 0 0 0 0 0 0 -0.2275 4.9153 -0.5408 H 0 0 0 0 0 0 0.1712 0.0852 0.4929 H 0 0 0 0 0 0 -3.3052 -0.7206 1.0517 H 0 0 0 0 0 0 -1.9355 -0.8428 -0.0453 H 0 0 0 0 0 0 -1.6751 -0.5934 1.6995 H 0 0 0 0 0 0 -3.0322 7.2391 1.5141 H 0 0 0 0 0 0 -4.6842 7.3895 1.0039 H 0 0 0 0 0 0 -6.6550 3.9876 -1.1396 H 0 0 0 0 0 0 -5.7112 2.6185 -1.6162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00011423 > -180.82 > 0.000120068 > 1 > ZINC00011423-20 $$$$ ZINC00012209 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.7044 2.1107 -1.7294 C 0 0 0 0 0 0 5.2294 1.0014 -1.5404 C 0 0 0 0 0 0 4.6283 -0.3300 -1.3112 C 0 0 1 0 0 0 3.9012 -0.4978 -2.1059 H 0 0 0 0 0 0 5.5801 -1.5218 -1.2459 C 0 0 2 0 0 0 5.8666 -1.8531 -2.2449 H 0 0 0 0 0 0 4.7505 -2.5812 -0.4922 C 0 0 1 0 0 0 5.3808 -3.1570 0.1878 H 0 0 0 0 0 0 3.7689 -1.8477 0.2453 O 0 0 0 0 0 0 3.9009 -0.4722 0.0304 C 0 0 2 0 0 0 4.4383 -0.0353 0.8775 H 0 0 0 0 0 0 2.5078 0.1207 -0.0103 N 0 0 0 0 0 0 1.4272 -0.6032 -0.4903 C 0 0 0 0 0 0 0.1753 -0.0957 -0.5206 C 0 0 0 0 0 0 0.0137 1.2514 -0.0257 C 0 0 0 0 0 0 1.0399 1.9341 0.4275 N 0 0 0 0 0 0 2.3123 1.4328 0.4713 C 0 0 0 0 0 0 3.2412 2.1060 0.9072 O 0 0 0 0 0 0 -1.1814 1.8527 -0.0089 N 0 0 0 0 0 0 4.0096 -3.5380 -1.4479 C 0 0 0 0 0 0 3.5534 -4.6772 -0.7452 O 0 0 0 0 0 0 6.7728 -1.2492 -0.5200 O 0 0 0 0 0 0 6.1074 3.0894 -1.8621 H 0 0 0 0 0 0 1.5718 -1.6105 -0.8483 H 0 0 0 0 0 0 -0.6374 -0.6975 -0.8992 H 0 0 0 0 0 0 -2.0169 1.3838 -0.3176 H 0 0 0 0 0 0 -1.2174 2.7921 0.3582 H 0 0 0 0 0 0 3.1800 -3.0365 -1.9463 H 0 0 0 0 0 0 4.6866 -3.8885 -2.2280 H 0 0 0 0 0 0 3.0373 -5.2181 -1.3237 H 0 0 0 0 0 0 7.2557 -2.0528 -0.3928 H 0 0 0 0 0 0 1 2 3 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 26 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 M END > ZINC00012209 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > 13.7079 > 0.000109281 > 1 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > 3_S_10_5_2_4 > 5_R_22_7_3_6 > 7_S_9_5_20_8 > 10_S_9_12_3_11 > ZINC00012209-21 $$$$ ZINC00012222 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2360 -0.4134 0.5995 C 0 0 0 0 0 0 3.3268 0.3275 0.9405 C 0 0 0 0 0 0 2.2303 1.2224 1.3759 C 0 0 1 0 0 0 1.7453 0.7122 2.2103 H 0 0 0 0 0 0 2.6695 2.6390 1.8216 C 0 0 2 0 0 0 1.9069 3.0049 2.5138 H 0 0 0 0 0 0 2.5611 3.4948 0.5547 C 0 0 0 0 0 0 1.2474 3.0084 -0.0620 C 0 0 2 0 0 0 0.4442 3.4880 0.5025 H 0 0 0 0 0 0 1.2274 1.4896 0.2229 C 0 0 2 0 0 0 1.5023 0.9393 -0.6801 H 0 0 0 0 0 0 -0.0840 1.1033 0.5723 O 0 0 0 0 0 0 1.0874 3.3751 -1.5473 C 0 0 0 0 0 0 -0.1919 2.9732 -1.9991 O 0 0 0 0 0 0 3.9472 2.7275 2.5302 N 0 0 0 0 0 0 5.2154 2.8913 2.0049 C 0 0 0 0 0 0 6.1928 2.9090 2.8723 N 0 0 0 0 0 0 5.5456 2.7203 4.0856 C 0 0 0 0 0 0 4.1434 2.5981 3.8951 C 0 0 0 0 0 0 3.2107 2.3984 4.8697 N 0 0 0 0 0 0 3.7753 2.3260 6.0786 C 0 0 0 0 0 0 5.0700 2.4263 6.4021 N 0 0 0 0 0 0 5.9816 2.6234 5.4280 C 0 0 0 0 0 0 7.2659 2.7165 5.7814 N 0 0 0 0 0 0 5.0256 -1.0740 0.3183 H 0 0 0 0 0 0 3.3838 3.2962 -0.1316 H 0 0 0 0 0 0 2.5463 4.5632 0.7732 H 0 0 0 0 0 0 -0.6527 1.4096 -0.1248 H 0 0 0 0 0 0 1.1881 4.4532 -1.6808 H 0 0 0 0 0 0 1.8591 2.8985 -2.1539 H 0 0 0 0 0 0 -0.3119 3.2672 -2.8915 H 0 0 0 0 0 0 5.4042 2.9890 0.9461 H 0 0 0 0 0 0 3.0958 2.1654 6.9047 H 0 0 0 0 0 0 7.5203 2.6369 6.7521 H 0 0 0 0 0 0 7.9529 2.8613 5.0565 H 0 0 0 0 0 0 1 2 3 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC00012222 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > 25.3952 > 8.57293e-05 > 1 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > 3_S_10_5_2_4 > 5_S_15_3_7_6 > 8_S_10_13_7_9 > 10_R_12_8_3_11 > ZINC00012222-22 $$$$ ZINC00012377 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -8.2202 1.9427 -1.1478 C 0 0 0 0 0 0 -7.2221 0.8887 -0.6650 C 0 0 0 0 0 0 -5.8774 1.4367 -0.5801 N 0 0 0 0 0 0 -4.7429 0.8015 -0.1918 C 0 0 0 0 0 0 -4.8106 -0.5589 0.1834 C 0 0 0 0 0 0 -3.6581 -1.2522 0.5841 C 0 0 0 0 0 0 -2.4178 -0.5967 0.6220 C 0 0 0 0 0 0 -2.3118 0.7691 0.2670 C 0 0 0 0 0 0 -3.4815 1.4702 -0.1536 C 0 0 0 0 0 0 -3.3821 2.8798 -0.5400 C 0 0 0 0 0 0 -3.3024 3.9940 -0.8465 N 0 0 0 0 0 0 -1.0458 1.4356 0.2864 N 0 0 0 0 0 0 0.0679 1.1746 0.9877 C 0 0 0 0 0 0 0.2078 0.2394 1.7712 O 0 0 0 0 0 0 1.2197 2.1609 0.7673 C 0 0 0 0 0 0 0.8446 3.1954 -0.1386 O 0 0 0 0 0 0 -9.2243 1.5217 -1.2080 H 0 0 0 0 0 0 -8.2618 2.7937 -0.4670 H 0 0 0 0 0 0 -7.9600 2.3132 -2.1400 H 0 0 0 0 0 0 -7.2253 0.0384 -1.3492 H 0 0 0 0 0 0 -7.5252 0.5166 0.3151 H 0 0 0 0 0 0 -5.7959 2.4130 -0.8368 H 0 0 0 0 0 0 -5.7469 -1.0960 0.1668 H 0 0 0 0 0 0 -3.7243 -2.2940 0.8619 H 0 0 0 0 0 0 -1.5525 -1.1694 0.9217 H 0 0 0 0 0 0 -0.9402 2.2997 -0.2371 H 0 0 0 0 0 0 1.5059 2.5927 1.7272 H 0 0 0 0 0 0 2.0829 1.6192 0.3785 H 0 0 0 0 0 0 1.5746 3.7906 -0.2330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 3 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00012377 > 29.3096 > 8.23089e-05 > 1 > ZINC00012377-23 $$$$ ZINC00013014 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.2599 4.9784 0.0768 C 0 0 0 0 0 0 2.6562 3.6221 0.4930 C 0 0 0 0 0 0 3.4416 2.4289 -0.1251 C 0 0 1 0 0 0 4.4437 2.3964 0.3055 H 0 0 0 0 0 0 2.7414 1.0575 0.0260 C 0 0 2 0 0 0 3.0303 0.4243 -0.8148 H 0 0 0 0 0 0 1.2320 1.1908 -0.0274 C 0 0 0 0 0 0 0.4169 0.0504 -0.1646 C 0 0 0 0 0 0 -0.9256 0.0994 -0.2504 N 0 0 0 0 0 0 -1.5119 1.3109 -0.2433 C 0 0 0 0 0 0 -0.7913 2.5110 -0.1381 C 0 0 0 0 0 0 0.6075 2.4579 -0.0284 C 0 0 0 0 0 0 1.2972 3.6458 0.0557 O 0 0 0 0 0 0 3.2060 0.3442 1.2030 N 0 0 0 0 0 0 4.4521 -0.1619 1.5345 C 0 0 0 0 0 0 5.5258 -0.1193 0.7600 N 0 0 0 0 0 0 6.4182 -0.7338 1.5827 C 0 0 0 0 0 0 5.9628 -1.1344 2.7634 N 0 0 0 0 0 0 4.6662 -0.7496 2.7173 N 0 0 0 0 0 0 3.7769 -0.9961 3.8349 C 0 0 0 0 0 0 7.7381 -0.9228 1.1890 N 0 0 0 0 0 0 3.6542 2.6477 -1.5032 O 0 0 0 0 0 0 2.6452 3.5494 2.0342 C 0 0 0 0 0 0 2.7357 5.8086 0.5501 H 0 0 0 0 0 0 4.3126 5.0450 0.3513 H 0 0 0 0 0 0 3.1894 5.1313 -1.0005 H 0 0 0 0 0 0 0.8571 -0.9357 -0.1939 H 0 0 0 0 0 0 -2.5887 1.3241 -0.3260 H 0 0 0 0 0 0 -1.3031 3.4613 -0.1474 H 0 0 0 0 0 0 2.5101 0.2462 1.9249 H 0 0 0 0 0 0 2.9404 -1.6136 3.5075 H 0 0 0 0 0 0 4.3063 -1.5141 4.6356 H 0 0 0 0 0 0 3.3985 -0.0480 4.2171 H 0 0 0 0 0 0 8.3157 -1.5359 1.7423 H 0 0 0 0 0 0 7.9748 -0.7702 0.2218 H 0 0 0 0 0 0 4.1986 1.9440 -1.8217 H 0 0 0 0 0 0 2.1506 2.6489 2.3957 H 0 0 0 0 0 0 3.6587 3.5536 2.4359 H 0 0 0 0 0 0 2.1145 4.3996 2.4633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00013014 > 3_R_22_2_5_4 > 5_S_14_3_7_6 > -75.3893 > 5.91187e-05 > 1 > 3_R_22_2_5_4 > 5_S_14_3_7_6 > 3_R_22_2_5_4 > 5_S_14_3_7_6 > ZINC00013014-24 $$$$ ZINC00013240 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.7065 4.5976 5.8799 C 0 0 0 0 0 0 -0.6404 3.8042 5.1467 C 0 0 0 0 0 0 -0.8916 2.8569 4.2148 C 0 0 0 0 0 0 0.1219 2.1549 3.5754 N 0 0 0 0 0 0 1.4665 2.4474 3.8816 C 0 0 0 0 0 0 2.3894 1.8726 3.3106 O 0 0 0 0 0 0 1.7085 3.4041 4.8286 N 0 0 0 0 0 0 0.7539 4.0614 5.4457 C 0 0 0 0 0 0 1.1268 4.9733 6.3512 N 0 0 0 0 0 0 -0.2206 1.1398 2.5599 C 0 0 1 0 0 0 0.6458 0.5157 2.3329 H 0 0 0 0 0 0 -1.3272 0.1782 3.0151 C 0 0 0 0 0 0 -2.4712 0.6326 2.3146 O 0 0 0 0 0 0 -2.0447 0.9644 0.9989 C 0 0 2 0 0 0 -1.8007 0.0529 0.4489 H 0 0 0 0 0 0 -0.7655 1.7739 1.2712 C 0 0 2 0 0 0 -1.0493 2.8081 1.4712 H 0 0 0 0 0 0 0.2670 1.7611 0.1284 C 0 0 0 0 0 0 -0.1842 2.5372 -0.9650 O 0 0 0 0 0 0 -3.1523 1.7534 0.2816 C 0 0 0 0 0 0 -4.1405 0.8642 -0.2031 O 0 0 0 0 0 0 -1.5883 5.6634 5.6832 H 0 0 0 0 0 0 -2.7056 4.3032 5.5582 H 0 0 0 0 0 0 -1.6339 4.4275 6.9543 H 0 0 0 0 0 0 -1.9216 2.6490 3.9643 H 0 0 0 0 0 0 2.1150 5.1028 6.5097 H 0 0 0 0 0 0 0.4427 5.5109 6.8587 H 0 0 0 0 0 0 -1.1021 -0.8423 2.6998 H 0 0 0 0 0 0 -1.4877 0.1591 4.0936 H 0 0 0 0 0 0 0.4756 0.7414 -0.1990 H 0 0 0 0 0 0 1.2105 2.1815 0.4820 H 0 0 0 0 0 0 0.4963 2.5574 -1.6234 H 0 0 0 0 0 0 -3.5962 2.4941 0.9475 H 0 0 0 0 0 0 -2.7443 2.2926 -0.5734 H 0 0 0 0 0 0 -4.8199 1.3675 -0.6236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00013240 > 10_R_4_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > -5.96072 > 0.000126655 > 1 > 10_R_4_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > 10_R_4_12_16_11 > 14_R_13_20_16_15 > 16_S_14_18_10_17 > ZINC00013240-25 $$$$ ZINC00013476 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.7386 -5.2186 0.0465 C 0 0 0 0 0 0 -3.9750 -4.0212 0.0177 C 0 0 0 0 0 0 -4.2466 -2.5743 -0.0038 C 0 0 0 0 0 0 -3.1727 -1.7706 0.7153 C 0 0 0 0 0 0 -2.0742 -1.3001 0.0716 C 0 0 0 0 0 0 -1.0765 -0.5501 0.6821 N 0 0 0 0 0 0 -1.2029 -0.2390 2.0559 C 0 0 0 0 0 0 -0.3818 0.4163 2.6909 O 0 0 0 0 0 0 -2.3297 -0.7138 2.7091 N 0 0 0 0 0 0 -2.4210 -0.4897 3.6861 H 0 0 0 0 0 0 -3.3473 -1.4677 2.1387 C 0 0 0 0 0 0 -4.2934 -1.8185 2.8395 O 0 0 0 0 0 0 0.0828 -0.0698 -0.0504 C 0 0 2 0 0 0 -0.0260 -0.4688 -1.0594 H 0 0 0 0 0 0 1.4653 -0.5298 0.4637 C 0 0 0 0 0 0 2.2408 0.7008 0.9530 C 0 0 2 0 0 0 1.9833 0.9113 1.9911 H 0 0 0 0 0 0 1.8445 1.8999 0.0760 C 0 0 1 0 0 0 2.3381 1.8169 -0.8938 H 0 0 0 0 0 0 0.0706 1.7385 -0.2387 S 0 0 0 0 0 0 2.1704 3.2611 0.7166 C 0 0 0 0 0 0 3.5709 3.4180 0.8784 O 0 0 0 0 0 0 3.6329 0.4746 0.8769 O 0 0 0 0 0 0 -3.5391 -6.2666 0.0808 H 0 0 0 0 0 0 -5.2266 -2.3971 0.4419 H 0 0 0 0 0 0 -4.3134 -2.2608 -1.0457 H 0 0 0 0 0 0 -1.9811 -1.5315 -0.9794 H 0 0 0 0 0 0 1.3995 -1.2929 1.2398 H 0 0 0 0 0 0 2.0087 -0.9858 -0.3652 H 0 0 0 0 0 0 1.7953 4.0676 0.0849 H 0 0 0 0 0 0 1.6759 3.3561 1.6848 H 0 0 0 0 0 0 3.7396 4.2868 1.2171 H 0 0 0 0 0 0 4.0448 1.3298 0.9755 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00013476 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > -4.35432 > 0.000149206 > 1 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC00013476-26 $$$$ ZINC00013481 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.7601 -4.9369 0.6105 C 0 0 0 0 0 0 -3.9695 -4.0383 0.0049 C 0 0 0 0 0 0 -4.2607 -2.5517 -0.0573 C 0 0 0 0 0 0 -3.1850 -1.7608 0.6721 C 0 0 0 0 0 0 -2.0825 -1.2889 0.0368 C 0 0 0 0 0 0 -1.0835 -0.5498 0.6584 N 0 0 0 0 0 0 -1.2131 -0.2522 2.0349 C 0 0 0 0 0 0 -0.3910 0.3925 2.6793 O 0 0 0 0 0 0 -2.3446 -0.7280 2.6793 N 0 0 0 0 0 0 -2.4388 -0.5131 3.6581 H 0 0 0 0 0 0 -3.3639 -1.4710 2.0978 C 0 0 0 0 0 0 -4.3152 -1.8225 2.7917 O 0 0 0 0 0 0 0.0798 -0.0657 -0.0654 C 0 0 2 0 0 0 -0.0270 -0.4538 -1.0788 H 0 0 0 0 0 0 1.4592 -0.5354 0.4482 C 0 0 0 0 0 0 2.2374 0.6876 0.9522 C 0 0 2 0 0 0 1.9777 0.8883 1.9917 H 0 0 0 0 0 0 1.8474 1.8969 0.0865 C 0 0 1 0 0 0 2.3437 1.8224 -0.8827 H 0 0 0 0 0 0 0.0740 1.7444 -0.2352 S 0 0 0 0 0 0 2.1757 3.2504 0.7420 C 0 0 0 0 0 0 3.5762 3.4010 0.9096 O 0 0 0 0 0 0 3.6289 0.4574 0.8774 O 0 0 0 0 0 0 -5.6740 -4.6383 1.1048 H 0 0 0 0 0 0 -4.5043 -5.9865 0.6245 H 0 0 0 0 0 0 -3.0607 -4.3743 -0.4746 H 0 0 0 0 0 0 -5.2422 -2.3336 0.3677 H 0 0 0 0 0 0 -4.3030 -2.2456 -1.1029 H 0 0 0 0 0 0 -1.9872 -1.5089 -1.0163 H 0 0 0 0 0 0 1.3886 -1.3059 1.2165 H 0 0 0 0 0 0 2.0037 -0.9849 -0.3836 H 0 0 0 0 0 0 1.8052 4.0646 0.1176 H 0 0 0 0 0 0 1.6787 3.3370 1.7097 H 0 0 0 0 0 0 3.7468 4.2656 1.2578 H 0 0 0 0 0 0 4.0434 1.3100 0.9864 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00013481 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 0.759915 > 0.000143788 > 1 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC00013481-27 $$$$ ZINC00013840 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 7.2750 6.7572 2.4081 C 0 0 0 0 0 0 6.4153 6.7803 1.2825 O 0 0 0 0 0 0 6.6019 7.9361 0.4770 C 0 0 0 0 0 0 5.6399 7.8608 -0.6687 C 0 0 0 0 0 0 5.3737 8.6892 -1.7230 C 0 0 0 0 0 0 4.3355 8.0684 -2.4726 C 0 0 0 0 0 0 4.0378 6.8977 -1.8292 C 0 0 0 0 0 0 4.8312 6.7656 -0.7270 O 0 0 0 0 0 0 3.0473 5.7959 -2.0890 C 0 0 2 0 0 0 2.0702 5.6712 -0.9343 C 0 0 0 0 0 0 1.0590 6.3618 -0.7798 O 0 0 0 0 0 0 2.5320 4.5412 -0.0192 C 0 0 2 0 0 0 3.0502 4.9602 0.8439 H 0 0 0 0 0 0 3.4838 3.8469 -0.8160 O 0 0 0 0 0 0 3.7059 4.4167 -2.0098 C 0 0 0 0 0 0 4.3516 3.9246 -2.9357 O 0 0 0 0 0 0 1.3942 3.5922 0.4308 C 0 0 1 0 0 0 0.6271 3.5116 -0.3425 H 0 0 0 0 0 0 1.8722 2.1806 0.8196 C 0 0 0 0 0 0 0.7934 1.4829 1.4307 O 0 0 0 0 0 0 0.7924 4.0516 1.6212 O 0 0 0 0 0 0 2.4020 5.9538 -3.3446 O 0 0 0 0 0 0 7.0925 5.8533 2.9894 H 0 0 0 0 0 0 8.3230 6.7559 2.1053 H 0 0 0 0 0 0 7.0986 7.6154 3.0580 H 0 0 0 0 0 0 7.6255 7.9792 0.1023 H 0 0 0 0 0 0 6.4177 8.8406 1.0584 H 0 0 0 0 0 0 5.8617 9.6315 -1.9257 H 0 0 0 0 0 0 3.8531 8.4335 -3.3682 H 0 0 0 0 0 0 2.7116 2.2330 1.5160 H 0 0 0 0 0 0 2.2148 1.6324 -0.0599 H 0 0 0 0 0 0 1.0752 0.6012 1.6333 H 0 0 0 0 0 0 0.3586 3.2715 1.9610 H 0 0 0 0 0 0 3.0715 5.8103 -3.9969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00013840 > 9_S_22_15_10_7 > 12_R_14_10_17_13 > 17_R_21_12_19_18 > 50.1347 > 8.21497e-05 > 1 > 9_S_22_15_10_7 > 12_R_14_10_17_13 > 17_R_21_12_19_18 > 9_S_22_15_10_7 > 12_R_14_10_17_13 > 17_R_21_12_19_18 > ZINC00013840-28 $$$$ ZINC00014295 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.9135 -0.6266 0.3398 C 0 0 0 0 0 0 -0.6208 -1.1438 0.6292 O 0 0 0 0 0 0 0.4671 -0.3399 0.3591 C 0 0 0 0 0 0 1.7835 -0.7679 0.6301 C 0 0 0 0 0 0 2.8018 0.1607 0.2982 C 0 0 0 0 0 0 2.6190 1.3932 -0.2411 N 0 0 0 0 0 0 1.3323 1.6746 -0.4418 C 0 0 0 0 0 0 0.2829 0.8885 -0.1805 N 0 0 0 0 0 0 1.0644 2.9973 -1.0246 C 0 0 0 0 0 0 -0.1503 3.4895 -1.3251 C 0 0 0 0 0 0 3.9951 -0.4636 0.6221 N 0 0 0 0 0 0 3.6207 -1.6459 1.1561 C 0 0 0 0 0 0 2.3179 -1.9277 1.1698 N 0 0 0 0 0 0 5.3740 0.1052 0.5101 C 0 0 2 0 0 0 5.4112 0.8641 1.2937 H 0 0 0 0 0 0 5.6714 0.6422 -0.9039 C 0 0 2 0 0 0 4.8369 0.4539 -1.5809 H 0 0 0 0 0 0 6.9123 -0.1515 -1.3184 C 0 0 2 0 0 0 6.9400 -0.3412 -2.3927 H 0 0 0 0 0 0 6.8269 -1.4347 -0.4887 C 0 0 1 0 0 0 7.8156 -1.8644 -0.3174 H 0 0 0 0 0 0 6.2870 -0.9311 0.7362 O 0 0 0 0 0 0 5.9199 -2.5064 -1.1341 C 0 0 0 0 0 0 5.9324 -3.6801 -0.3462 O 0 0 0 0 0 0 8.0960 0.5479 -0.9428 O 0 0 0 0 0 0 6.0435 2.0004 -0.9145 O 0 0 0 0 0 0 -2.6681 -1.3652 0.6086 H 0 0 0 0 0 0 -2.1161 0.2797 0.9122 H 0 0 0 0 0 0 -2.0253 -0.4081 -0.7232 H 0 0 0 0 0 0 1.9314 3.6125 -1.2203 H 0 0 0 0 0 0 -1.0467 2.9132 -1.1474 H 0 0 0 0 0 0 -0.2607 4.4744 -1.7518 H 0 0 0 0 0 0 4.3495 -2.3487 1.5395 H 0 0 0 0 0 0 4.8982 -2.1594 -1.2837 H 0 0 0 0 0 0 6.3072 -2.7620 -2.1215 H 0 0 0 0 0 0 5.4113 -4.3481 -0.7684 H 0 0 0 0 0 0 8.2022 0.4211 -0.0070 H 0 0 0 0 0 0 6.9955 1.9702 -0.9962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00014295 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > -19.3202 > 0.000111067 > 1 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > 14_S_22_11_16_15 > 16_S_26_14_18_17 > 18_S_25_16_20_19 > 20_S_22_18_23_21 > ZINC00014295-29 $$$$ ZINC00014717 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 2.2236 0.9218 -0.3366 C 0 0 0 0 0 0 1.2248 1.5197 0.5515 N 0 0 2 0 0 0 -0.0021 0.8657 0.4601 N 0 0 0 0 0 0 -1.0766 1.5047 -0.0286 C 0 0 0 0 0 0 -1.0395 2.6747 -0.4082 O 0 0 0 0 0 0 -2.3666 0.7426 -0.0244 C 0 0 0 0 0 0 -3.5853 1.4123 0.1913 C 0 0 0 0 0 0 -4.7804 0.6729 0.1677 C 0 0 0 0 0 0 -4.7297 -0.7127 -0.0866 C 0 0 0 0 0 0 -3.5560 -1.3568 -0.3127 N 0 0 0 0 0 0 -2.4152 -0.6384 -0.2932 C 0 0 0 0 0 0 -6.0024 -1.5239 -0.1161 C 0 0 0 0 0 0 -7.1063 -1.0255 0.1153 O 0 0 0 0 0 0 -5.8301 -2.8187 -0.4126 N 0 0 0 0 0 0 -6.9046 -3.7062 -0.5249 N 0 0 1 0 0 0 -6.8338 -4.7667 0.4816 C 0 0 0 0 0 0 2.3971 -0.1222 -0.0732 H 0 0 0 0 0 0 1.8952 0.9816 -1.3755 H 0 0 0 0 0 0 3.1669 1.4613 -0.2440 H 0 0 0 0 0 0 1.0698 2.4994 0.3029 H 0 0 0 0 0 0 -0.0753 -0.0642 0.8439 H 0 0 0 0 0 0 -3.6065 2.4770 0.3779 H 0 0 0 0 0 0 -5.7311 1.1605 0.3371 H 0 0 0 0 0 0 -1.5123 -1.1969 -0.4936 H 0 0 0 0 0 0 -4.8821 -3.1169 -0.6068 H 0 0 0 0 0 0 -7.7670 -3.1686 -0.4170 H 0 0 0 0 0 0 -7.6850 -5.4389 0.3679 H 0 0 0 0 0 0 -5.9182 -5.3475 0.3631 H 0 0 0 0 0 0 -6.8626 -4.3421 1.4863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00014717 > 3.57233 > 9.36443e-05 > 1 > 2_R_3_1_20 > 15_R_14_16_26 > 2_R_3_1_20 > 15_R_14_16_26 > ZINC00014717-30 $$$$ ZINC00015454 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0799 2.5285 0.8596 C 0 0 0 0 0 0 0.8301 2.3023 -0.0064 C 0 0 0 0 0 0 0.0005 1.0969 0.4404 C 0 0 0 0 0 0 0.1780 0.5405 1.5208 O 0 0 0 0 0 0 -1.0057 0.6678 -0.4962 N 0 0 0 0 0 0 -1.8826 -0.3535 -0.4018 C 0 0 0 0 0 0 -1.9619 -1.3242 0.6778 C 0 0 0 0 0 0 -2.9170 -2.2741 0.5761 C 0 0 0 0 0 0 -3.7854 -2.3386 -0.5017 N 0 0 0 0 0 0 -3.6917 -1.3838 -1.5302 C 0 0 0 0 0 0 -4.4573 -1.3997 -2.4894 O 0 0 0 0 0 0 -2.7217 -0.4296 -1.4146 N 0 0 0 0 0 0 -4.8510 -3.3990 -0.6222 C 0 0 2 0 0 0 -4.8836 -3.6807 -1.6780 H 0 0 0 0 0 0 -6.1836 -2.8705 -0.0774 C 0 0 0 0 0 0 -6.2057 -3.4535 1.3192 C 0 0 0 0 0 0 -5.5246 -4.7983 1.0924 C 0 0 1 0 0 0 -6.2308 -5.4886 0.6261 H 0 0 0 0 0 0 -4.4828 -4.4958 0.1694 O 0 0 0 0 0 0 -4.9102 -5.4082 2.3558 C 0 0 0 0 0 0 -4.4246 -6.6859 2.0164 O 0 0 0 0 0 0 1.8107 2.7250 1.8984 H 0 0 0 0 0 0 2.7333 1.6552 0.8465 H 0 0 0 0 0 0 2.6558 3.3808 0.4995 H 0 0 0 0 0 0 1.1307 2.1591 -1.0446 H 0 0 0 0 0 0 0.1963 3.1889 0.0242 H 0 0 0 0 0 0 -1.0919 1.1942 -1.3492 H 0 0 0 0 0 0 -1.3229 -1.3506 1.5461 H 0 0 0 0 0 0 -2.9862 -2.9990 1.3724 H 0 0 0 0 0 0 -6.2436 -1.7819 -0.1100 H 0 0 0 0 0 0 -6.9910 -3.2836 -0.6830 H 0 0 0 0 0 0 -7.2118 -3.5483 1.7282 H 0 0 0 0 0 0 -5.6164 -2.8298 1.9928 H 0 0 0 0 0 0 -4.1025 -4.7885 2.7468 H 0 0 0 0 0 0 -5.6590 -5.5113 3.1423 H 0 0 0 0 0 0 -3.8963 -6.5828 1.2357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00015454 > 13_S_19_9_15_14 > 17_R_19_20_16_18 > -31.0032 > 0.000107412 > 1 > 13_S_19_9_15_14 > 17_R_19_20_16_18 > 13_S_19_9_15_14 > 17_R_19_20_16_18 > ZINC00015454-31 $$$$ ZINC00017592 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.8538 1.1645 -0.1926 C 0 0 0 0 0 0 -1.8704 1.1230 0.9597 C 0 0 0 0 0 0 -1.1166 2.2598 1.3498 C 0 0 0 0 0 0 -0.2386 2.2149 2.3789 N 0 0 0 0 0 0 -0.1226 1.0194 3.0182 C 0 0 0 0 0 0 -0.8809 -0.1109 2.6326 C 0 0 0 0 0 0 -1.7527 -0.0637 1.5981 N 0 0 0 0 0 0 0.8636 0.9569 4.1768 C 0 0 2 0 0 0 1.3534 -0.0184 4.1790 H 0 0 0 0 0 0 0.1757 1.2072 5.5421 C 0 0 2 0 0 0 -0.3220 2.1781 5.5178 H 0 0 0 0 0 0 1.1472 1.1169 6.7485 C 0 0 1 0 0 0 2.1360 1.4960 6.4828 H 0 0 0 0 0 0 0.6579 1.8807 7.9898 C 0 0 0 0 0 0 1.4839 1.5209 9.0908 O 0 0 0 0 0 0 1.2722 -0.2293 7.1916 O 0 0 0 0 0 0 -0.7681 0.1918 5.8129 O 0 0 0 0 0 0 1.8493 1.9512 3.9816 O 0 0 0 0 0 0 -1.2454 3.5921 0.6396 C 0 0 0 0 0 0 -2.3437 1.4322 -1.1176 H 0 0 0 0 0 0 -3.3312 0.1948 -0.3388 H 0 0 0 0 0 0 -3.6351 1.8988 0.0018 H 0 0 0 0 0 0 -0.7856 -1.0531 3.1524 H 0 0 0 0 0 0 0.7001 2.9577 7.8189 H 0 0 0 0 0 0 -0.3795 1.6277 8.2182 H 0 0 0 0 0 0 1.2061 2.0121 9.8517 H 0 0 0 0 0 0 1.6145 -0.1227 8.0785 H 0 0 0 0 0 0 -0.2511 -0.4157 6.3476 H 0 0 0 0 0 0 1.4522 2.5213 3.3287 H 0 0 0 0 0 0 -0.9758 3.4886 -0.4114 H 0 0 0 0 0 0 -0.5917 4.3435 1.0837 H 0 0 0 0 0 0 -2.2705 3.9570 0.7022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 18 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00017592 > 8_R_18_10_5_9 > 10_R_17_12_8_11 > 12_R_16_10_14_13 > 24.8747 > 0.000101793 > 1 > 8_R_18_10_5_9 > 10_R_17_12_8_11 > 12_R_16_10_14_13 > 8_R_18_10_5_9 > 10_R_17_12_8_11 > 12_R_16_10_14_13 > ZINC00017592-32 $$$$ ZINC00018094 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4907 -4.6382 1.1410 C 0 0 0 0 0 0 -1.9365 -3.4882 0.6984 C 0 0 0 0 0 0 -2.2291 -2.9407 -0.5415 N 0 0 0 0 0 0 -3.1046 -3.6363 -1.4049 C 0 0 0 0 0 0 -3.3455 -3.2232 -2.5362 O 0 0 0 0 0 0 -3.6694 -4.7948 -0.9428 N 0 0 0 0 0 0 -3.4086 -5.2962 0.2421 C 0 0 0 0 0 0 -4.0195 -6.4376 0.5766 N 0 0 0 0 0 0 -1.5050 -1.7741 -0.9720 C 0 0 1 0 0 0 -2.2649 -0.5788 -1.5225 C 0 0 0 0 0 0 -1.5367 -0.4895 -0.1969 C 0 0 2 0 0 0 -2.1511 -0.4293 0.6994 H 0 0 0 0 0 0 -0.1217 0.0377 -0.0828 C 0 0 1 0 0 0 0.2364 -0.2614 0.9041 H 0 0 0 0 0 0 0.6726 -0.7294 -1.1644 C 0 0 2 0 0 0 0.6569 -0.1689 -2.1009 H 0 0 0 0 0 0 -0.0671 -2.0634 -1.3643 C 0 0 0 0 0 0 2.0108 -0.9167 -0.7609 O 0 0 0 0 0 0 -0.0377 1.5682 -0.2101 C 0 0 0 0 0 0 1.2966 1.9931 0.0028 O 0 0 0 0 0 0 -2.2344 -5.0144 2.1204 H 0 0 0 0 0 0 -1.2393 -2.9742 1.3441 H 0 0 0 0 0 0 -3.8577 -6.8897 1.4620 H 0 0 0 0 0 0 -4.6422 -6.8462 -0.1054 H 0 0 0 0 0 0 -1.8451 -0.0701 -2.3879 H 0 0 0 0 0 0 -3.3527 -0.6129 -1.4949 H 0 0 0 0 0 0 -0.0076 -2.4219 -2.3926 H 0 0 0 0 0 0 0.3510 -2.8330 -0.7145 H 0 0 0 0 0 0 2.3350 -0.0599 -0.5027 H 0 0 0 0 0 0 -0.3769 1.8961 -1.1941 H 0 0 0 0 0 0 -0.6845 2.0429 0.5291 H 0 0 0 0 0 0 1.3269 2.9393 -0.0350 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 11 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00018094 > 9_R_3_11_17_10 > 11_R_9_13_10_12 > 13_R_15_19_11_14 > 15_S_18_13_17_16 > 38.1326 > 9.87536e-05 > 1 > 9_R_3_11_17_10 > 11_R_9_13_10_12 > 13_R_15_19_11_14 > 15_S_18_13_17_16 > 9_R_3_11_17_10 > 11_R_9_13_10_12 > 13_R_15_19_11_14 > 15_S_18_13_17_16 > ZINC00018094-33 $$$$ ZINC00018095 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.4794 1.0050 1.4968 C 0 0 0 0 0 0 0.4760 -0.2998 1.2001 N 0 0 0 0 0 0 1.4241 -0.7947 0.3782 C 0 0 0 0 0 0 2.4027 0.0801 -0.1494 C 0 0 0 0 0 0 2.2826 1.4361 0.2571 C 0 0 0 0 0 0 1.3287 1.9513 1.0853 N 0 0 0 0 0 0 3.3339 2.0907 -0.3612 N 0 0 0 0 0 0 3.9766 1.1219 -1.1043 C 0 0 0 0 0 0 3.4854 -0.0853 -1.0036 N 0 0 0 0 0 0 3.6553 3.5069 -0.3103 C 0 0 1 0 0 0 3.9078 4.0721 1.0732 C 0 0 0 0 0 0 5.0607 3.8053 0.1274 C 0 0 2 0 0 0 5.7257 2.9849 0.3919 H 0 0 0 0 0 0 5.6302 4.8462 -0.8151 C 0 0 1 0 0 0 6.2552 4.3031 -1.5265 H 0 0 0 0 0 0 4.4046 5.4244 -1.5595 C 0 0 2 0 0 0 4.0215 6.2913 -1.0181 H 0 0 0 0 0 0 3.3400 4.3152 -1.5482 C 0 0 0 0 0 0 4.7511 5.8144 -2.8689 O 0 0 0 0 0 0 6.4861 5.9040 -0.0976 C 0 0 0 0 0 0 7.0554 6.7832 -1.0507 O 0 0 0 0 0 0 1.3916 -2.0995 0.0970 N 0 0 0 0 0 0 -0.3100 1.3367 2.1577 H 0 0 0 0 0 0 4.8312 1.3460 -1.7284 H 0 0 0 0 0 0 3.6158 5.1042 1.2561 H 0 0 0 0 0 0 3.7872 3.4038 1.9243 H 0 0 0 0 0 0 3.4311 3.6819 -2.4316 H 0 0 0 0 0 0 2.3236 4.7088 -1.5139 H 0 0 0 0 0 0 5.5193 6.3711 -2.7899 H 0 0 0 0 0 0 5.8871 6.4716 0.6162 H 0 0 0 0 0 0 7.2870 5.4211 0.4642 H 0 0 0 0 0 0 7.6280 7.3920 -0.6043 H 0 0 0 0 0 0 0.6675 -2.6758 0.4930 H 0 0 0 0 0 0 2.0933 -2.4724 -0.5254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00018095 > 10_R_7_12_18_11 > 12_R_10_14_11_13 > 14_R_16_20_12_15 > 16_S_19_14_18_17 > 37.7463 > 8.99866e-05 > 1 > 10_R_7_12_18_11 > 12_R_10_14_11_13 > 14_R_16_20_12_15 > 16_S_19_14_18_17 > 10_R_7_12_18_11 > 12_R_10_14_11_13 > 14_R_16_20_12_15 > 16_S_19_14_18_17 > ZINC00018095-34 $$$$ ZINC00018373 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.4904 0.4618 -2.5893 C 0 0 0 0 0 0 -2.2433 0.1676 -1.8839 N 0 0 2 0 0 0 -0.8259 0.9745 -2.3833 S 0 0 0 0 0 0 -1.1516 1.7957 -3.5562 O 0 0 0 0 0 0 0.2551 -0.0176 -2.3926 O 0 0 0 0 0 0 -0.6066 2.0133 -1.0263 N 0 0 0 0 0 0 -0.1245 1.4335 0.2440 C 0 0 0 0 0 0 -1.3024 1.1538 1.1964 C 0 0 0 0 0 0 -2.0708 2.3758 1.4231 N 0 0 0 0 0 0 -2.6436 2.8326 0.1550 C 0 0 0 0 0 0 -1.5223 3.1614 -0.8519 C 0 0 0 0 0 0 -1.9517 3.1789 2.5073 C 0 0 0 0 0 0 -0.9657 2.9791 3.4841 C 0 0 0 0 0 0 -0.9490 3.8831 4.5520 C 0 0 0 0 0 0 -1.8305 4.8855 4.6496 N 0 0 0 0 0 0 -2.7170 4.9868 3.6693 C 0 0 0 0 0 0 -2.8246 4.1885 2.6156 N 0 0 0 0 0 0 -3.6750 6.1617 3.7297 C 0 0 0 0 0 0 -3.2432 7.2664 2.9543 O 0 0 0 0 0 0 -3.6900 1.5338 -2.5736 H 0 0 0 0 0 0 -3.4150 0.1450 -3.6304 H 0 0 0 0 0 0 -4.3245 -0.0586 -2.1196 H 0 0 0 0 0 0 -2.0405 -0.8282 -1.8168 H 0 0 0 0 0 0 0.4381 0.5196 0.0518 H 0 0 0 0 0 0 0.5731 2.1331 0.7052 H 0 0 0 0 0 0 -1.9611 0.3996 0.7657 H 0 0 0 0 0 0 -0.9498 0.7195 2.1306 H 0 0 0 0 0 0 -3.2802 3.7083 0.2839 H 0 0 0 0 0 0 -3.2975 2.0549 -0.2367 H 0 0 0 0 0 0 -0.9475 4.0173 -0.4970 H 0 0 0 0 0 0 -1.9458 3.4542 -1.8130 H 0 0 0 0 0 0 -0.2287 2.1965 3.4378 H 0 0 0 0 0 0 -0.2157 3.7987 5.3403 H 0 0 0 0 0 0 -4.6567 5.8404 3.3798 H 0 0 0 0 0 0 -3.7982 6.4787 4.7661 H 0 0 0 0 0 0 -3.8799 7.9540 3.0458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00018373 > -159.803 > 7.28011e-05 > 1 > 2_R_3_1_23 > 2_R_3_1_23 > ZINC00018373-35 $$$$ ZINC00019136 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2559 1.0308 -1.1449 C 0 0 0 0 0 0 -0.8275 1.6113 -1.2151 C 0 0 0 0 0 0 -0.8998 3.1518 -1.1510 C 0 0 0 0 0 0 -0.0189 1.0979 -0.0022 C 0 0 0 0 0 0 -0.6403 1.4987 1.2156 O 0 0 0 0 0 0 -0.0499 1.1246 2.4000 C 0 0 0 0 0 0 -0.7432 1.5712 3.5520 C 0 0 0 0 0 0 -0.2560 1.2634 4.8021 C 0 0 0 0 0 0 0.9348 0.5023 4.8836 C 0 0 0 0 0 0 1.6802 0.0286 5.8835 N 0 0 0 0 0 0 2.7457 -0.6543 5.3140 N 0 0 0 0 0 0 2.6230 -0.5798 3.9869 C 0 0 0 0 0 0 1.5134 0.1288 3.6545 N 0 0 0 0 0 0 1.0751 0.4053 2.3941 N 0 0 0 0 0 0 -0.0825 1.1313 -2.4937 C 0 0 0 0 0 0 -0.8281 1.6034 -4.1072 S 0 0 0 0 0 0 -2.1021 0.8992 -4.2860 O 0 0 0 0 0 0 -0.7241 3.0545 -4.2922 O 0 0 0 0 0 0 0.2471 0.9127 -5.2154 N 0 0 0 0 0 0 -2.7428 1.2768 -0.2006 H 0 0 0 0 0 0 -2.8966 1.4271 -1.9324 H 0 0 0 0 0 0 -2.2538 -0.0557 -1.2359 H 0 0 0 0 0 0 0.0871 3.6054 -1.2465 H 0 0 0 0 0 0 -1.5304 3.5638 -1.9386 H 0 0 0 0 0 0 -1.3249 3.4944 -0.2071 H 0 0 0 0 0 0 0.0508 0.0087 -0.0351 H 0 0 0 0 0 0 0.9989 1.4916 -0.0394 H 0 0 0 0 0 0 -1.6537 2.1531 3.4451 H 0 0 0 0 0 0 -0.7480 1.5806 5.7141 H 0 0 0 0 0 0 3.3080 -1.0197 3.2787 H 0 0 0 0 0 0 0.9344 1.5198 -2.5042 H 0 0 0 0 0 0 -0.0084 0.0452 -2.4999 H 0 0 0 0 0 0 -0.2508 0.2215 -5.7739 H 0 0 0 0 0 0 0.6641 1.6524 -5.7780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00019136 > -55.9682 > 9.98268e-05 > 1 > ZINC00019136-36 $$$$ ZINC00019563 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -3.1890 -1.4140 -1.9594 C 0 0 0 0 0 0 -3.3860 -1.9317 -3.1761 N 0 0 0 0 0 0 -2.6144 -1.5240 -4.2035 C 0 0 0 0 0 0 -1.6099 -0.5563 -3.9668 C 0 0 0 0 0 0 -1.5071 -0.0996 -2.6253 C 0 0 0 0 0 0 -2.2863 -0.5035 -1.5798 N 0 0 0 0 0 0 -0.4659 0.8198 -2.6250 N 0 0 0 0 0 0 -0.0578 0.8765 -3.9469 C 0 0 0 0 0 0 -0.6764 0.0760 -4.7722 N 0 0 0 0 0 0 0.0304 1.6217 -1.5021 C 0 0 2 0 0 0 -0.7602 2.3212 -1.2231 H 0 0 0 0 0 0 1.3029 2.4196 -1.8114 C 0 0 0 0 0 0 1.8830 2.7915 -0.4432 C 0 0 1 0 0 0 2.9668 2.8985 -0.5100 H 0 0 0 0 0 0 1.2821 4.0876 0.1482 C 0 0 0 0 0 0 0.3980 3.6566 1.3201 C 0 0 0 0 0 0 1.0701 2.3799 1.8045 C 0 0 2 0 0 0 1.9667 2.6588 2.3610 H 0 0 0 0 0 0 1.4973 1.6430 0.5159 C 0 0 1 0 0 0 2.3572 1.0088 0.7374 H 0 0 0 0 0 0 0.4482 0.7958 -0.2706 C 0 0 1 0 0 0 0.9520 -0.1070 -0.6214 H 0 0 0 0 0 0 -0.6738 0.3800 0.4843 O 0 0 0 0 0 0 0.2612 1.6237 2.6706 O 0 0 0 0 0 0 -2.8407 -2.0554 -5.4071 N 0 0 0 0 0 0 -3.8471 -1.7833 -1.1833 H 0 0 0 0 0 0 0.7233 1.5336 -4.3028 H 0 0 0 0 0 0 1.1169 3.2891 -2.4431 H 0 0 0 0 0 0 2.0296 1.7870 -2.3237 H 0 0 0 0 0 0 2.0887 4.7197 0.5228 H 0 0 0 0 0 0 0.7260 4.6808 -0.5786 H 0 0 0 0 0 0 0.3295 4.4161 2.0998 H 0 0 0 0 0 0 -0.6141 3.4434 0.9734 H 0 0 0 0 0 0 -1.3049 -0.0034 -0.1304 H 0 0 0 0 0 0 -0.2914 1.0853 2.0982 H 0 0 0 0 0 0 -2.2702 -1.7513 -6.1822 H 0 0 0 0 0 0 -3.5717 -2.7388 -5.5191 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC00019563 > 10_R_7_21_12_11 > 13_R_19_12_15_14 > 17_R_24_19_16_18 > 19_S_21_17_13_20 > 21_R_23_10_19_22 > 27.2347 > 0.000140031 > 1 > 10_R_7_21_12_11 > 13_R_19_12_15_14 > 17_R_24_19_16_18 > 19_S_21_17_13_20 > 21_R_23_10_19_22 > 10_R_7_21_12_11 > 13_R_19_12_15_14 > 17_R_24_19_16_18 > 19_S_21_17_13_20 > 21_R_23_10_19_22 > ZINC00019563-37 $$$$ ZINC00019855 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.4600 1.8071 -1.0175 C 0 0 0 0 0 0 2.2347 1.3679 -0.6720 C 0 0 0 0 0 0 1.0246 2.1512 -0.3986 C 0 0 0 0 0 0 -0.1203 1.5001 -0.0621 C 0 0 0 0 0 0 -1.3207 2.1315 0.2210 N 0 0 0 0 0 0 -1.3941 3.5372 0.1719 C 0 0 0 0 0 0 -2.4141 4.1736 0.4276 O 0 0 0 0 0 0 -0.2345 4.2075 -0.1744 N 0 0 0 0 0 0 -0.2798 5.2120 -0.2074 H 0 0 0 0 0 0 0.9932 3.6255 -0.4717 C 0 0 0 0 0 0 1.9203 4.3774 -0.7629 O 0 0 0 0 0 0 -2.5189 1.4028 0.5737 C 0 0 0 0 0 0 -2.8077 1.1210 2.0551 C 0 0 1 0 0 0 -1.7159 0.5539 2.9417 C 0 0 0 0 0 0 -2.1702 1.9742 3.1530 C 0 0 2 0 0 0 -1.4695 2.7386 2.8276 H 0 0 0 0 0 0 -2.8914 2.3741 4.4257 C 0 0 0 0 0 0 -1.9406 2.8113 5.3727 O 0 0 0 0 0 0 -4.2199 0.5615 2.2109 C 0 0 0 0 0 0 -4.3387 -0.6773 1.5396 O 0 0 0 0 0 0 3.7074 2.8503 -1.1404 H 0 0 0 0 0 0 4.2605 1.1020 -1.1876 H 0 0 0 0 0 0 2.1430 0.2949 -0.5876 H 0 0 0 0 0 0 -0.1030 0.4210 -0.0044 H 0 0 0 0 0 0 -3.3642 1.9137 0.1067 H 0 0 0 0 0 0 -2.4417 0.4526 0.0430 H 0 0 0 0 0 0 -2.0054 -0.1854 3.6856 H 0 0 0 0 0 0 -0.7264 0.4097 2.5158 H 0 0 0 0 0 0 -3.5927 3.1800 4.2047 H 0 0 0 0 0 0 -3.4500 1.5375 4.8440 H 0 0 0 0 0 0 -2.3896 3.1108 6.1492 H 0 0 0 0 0 0 -4.4617 0.3999 3.2601 H 0 0 0 0 0 0 -4.9453 1.2753 1.8170 H 0 0 0 0 0 0 -5.2196 -1.0046 1.6485 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00019855 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > 5.11464 > 9.09476e-05 > 1 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > ZINC00019855-38 $$$$ ZINC00020535 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.7990 0.7663 3.2685 C 0 0 0 0 0 0 2.1780 1.7670 2.2831 C 0 0 0 0 0 0 0.8810 2.0619 2.7077 O 0 0 0 0 0 0 -0.1350 1.1003 2.4273 C 0 0 0 0 0 0 -0.8001 1.4899 1.0991 C 0 0 2 0 0 0 -1.7419 0.9491 0.9916 H 0 0 0 0 0 0 0.1054 1.1202 -0.0901 C 0 0 2 0 0 0 0.2477 0.0382 -0.0890 H 0 0 0 0 0 0 1.4970 1.7774 -0.0405 C 0 0 0 0 0 0 2.2659 1.1984 1.0089 O 0 0 0 0 0 0 -0.5486 1.4276 -1.3052 O 0 0 0 0 0 0 -1.0637 2.9343 1.1039 N 0 0 1 0 0 0 -2.5619 3.5477 1.6575 S 0 0 0 0 0 0 -2.5391 4.9939 1.4006 O 0 0 0 0 0 0 -3.6261 2.6930 1.1115 O 0 0 0 0 0 0 -2.4743 3.3073 3.4300 C 0 0 0 0 0 0 -3.3716 2.4290 4.0678 C 0 0 0 0 0 0 -3.2731 2.2209 5.4580 C 0 0 0 0 0 0 -2.2796 2.8908 6.2017 C 0 0 0 0 0 0 -1.3846 3.7704 5.5583 C 0 0 0 0 0 0 -1.4827 3.9808 4.1687 C 0 0 0 0 0 0 -2.1847 2.6895 7.5207 N 0 0 0 0 0 0 2.9715 3.0822 2.3020 C 0 0 0 0 0 0 3.8467 0.6006 3.0161 H 0 0 0 0 0 0 2.7394 1.1559 4.2850 H 0 0 0 0 0 0 2.2858 -0.1932 3.2288 H 0 0 0 0 0 0 0.2341 0.0748 2.4036 H 0 0 0 0 0 0 -0.8644 1.1337 3.2347 H 0 0 0 0 0 0 2.0252 1.5534 -0.9674 H 0 0 0 0 0 0 1.4353 2.8636 0.0153 H 0 0 0 0 0 0 0.0238 1.2166 -2.0253 H 0 0 0 0 0 0 -0.2869 3.4553 1.5033 H 0 0 0 0 0 0 -4.1266 1.9183 3.4881 H 0 0 0 0 0 0 -3.9629 1.5444 5.9413 H 0 0 0 0 0 0 -0.6187 4.2868 6.1185 H 0 0 0 0 0 0 -0.8032 4.6505 3.6632 H 0 0 0 0 0 0 -1.5826 3.2672 8.0900 H 0 0 0 0 0 0 -2.9035 2.1848 8.0198 H 0 0 0 0 0 0 2.5019 3.8359 1.6721 H 0 0 0 0 0 0 3.0138 3.4731 3.3189 H 0 0 0 0 0 0 3.9888 2.9101 1.9498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 12 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00020535 > 5_R_12_7_4_6 > 7_R_11_9_5_8 > -39.0999 > 0.000106285 > 1 > 5_R_12_7_4_6 > 7_R_11_9_5_8 > 12_S_13_5_32 > 5_R_12_7_4_6 > 7_R_11_9_5_8 > 12_S_13_5_32 > ZINC00020535-39 $$$$ ZINC00023803 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -6.0013 6.3902 1.5439 C 0 0 0 0 0 0 -4.6856 5.6056 1.4273 C 0 0 2 0 0 0 -3.8875 6.2981 1.1547 H 0 0 0 0 0 0 -4.7665 4.4414 0.4026 C 0 0 2 0 0 0 -5.5426 3.7493 0.7355 H 0 0 0 0 0 0 -3.4912 3.6212 0.2262 C 0 0 0 0 0 0 -3.5241 2.4695 -0.5801 C 0 0 0 0 0 0 -2.3564 1.7067 -0.7349 C 0 0 0 0 0 0 -1.1752 2.1075 -0.0770 C 0 0 0 0 0 0 -1.1463 3.2140 0.7023 N 0 0 0 0 0 0 -2.2701 3.9352 0.8599 C 0 0 0 0 0 0 0.0924 1.3401 -0.2071 C 0 0 0 0 0 0 0.1796 0.2061 -0.9653 N 0 0 0 0 0 0 1.4066 -0.1932 -0.8545 N 0 0 0 0 0 0 2.0139 0.7024 -0.0463 N 0 0 3 0 0 0 1.2214 1.6951 0.3907 N 0 0 0 0 0 0 3.4063 0.5942 0.3249 C 0 0 0 0 0 0 -5.1889 4.9600 -0.8413 O 0 0 0 0 0 0 -4.4245 5.0759 2.7099 O 0 0 0 0 0 0 -6.2632 6.8689 0.5998 H 0 0 0 0 0 0 -6.8289 5.7335 1.8154 H 0 0 0 0 0 0 -5.9358 7.1766 2.2956 H 0 0 0 0 0 0 -4.4369 2.1770 -1.0792 H 0 0 0 0 0 0 -2.3603 0.8198 -1.3520 H 0 0 0 0 0 0 -2.1596 4.8015 1.4930 H 0 0 0 0 0 0 3.9985 0.3103 -0.5451 H 0 0 0 0 0 0 3.7689 1.5495 0.7052 H 0 0 0 0 0 0 3.5173 -0.1652 1.0985 H 0 0 0 0 0 0 -4.5224 5.5491 -1.1586 H 0 0 0 0 0 0 -4.3326 5.7867 3.3258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00023803 > 2_R_19_4_1_3 > 4_S_18_2_6_5 > -22.8822 > 0.00015819 > 1 > 2_R_19_4_1_3 > 4_S_18_2_6_5 > 2_R_19_4_1_3 > 4_S_18_2_6_5 > ZINC00023803-40 $$$$ ZINC00026217 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.3312 -2.5250 -0.9845 C 0 0 0 0 0 0 6.6282 -1.7326 -0.3760 C 0 0 0 0 0 0 5.7498 -0.7699 0.3368 C 0 0 2 0 0 0 4.8796 -1.4115 1.4447 C 0 0 1 0 0 0 4.4336 -0.6257 2.0572 H 0 0 0 0 0 0 3.7725 -2.0790 0.6593 C 0 0 0 0 0 0 3.5692 -1.0763 -0.4867 C 0 0 2 0 0 0 3.3283 -1.5443 -1.4447 H 0 0 0 0 0 0 4.7491 -0.3232 -0.5828 O 0 0 0 0 0 0 2.4165 -0.1403 -0.1912 N 0 0 0 0 0 0 2.6008 1.2058 0.0958 C 0 0 0 0 0 0 1.5629 2.0419 0.3205 C 0 0 0 0 0 0 0.2402 1.4676 0.2376 C 0 0 0 0 0 0 0.0704 0.1967 -0.0475 N 0 0 0 0 0 0 1.1089 -0.6602 -0.2857 C 0 0 0 0 0 0 0.9133 -1.8399 -0.5639 O 0 0 0 0 0 0 -0.8571 2.2046 0.4437 N 0 0 0 0 0 0 5.5485 -2.3259 2.3018 O 0 0 0 0 0 0 6.5091 0.4673 0.8761 C 0 0 0 0 0 0 7.2988 1.1159 -0.1105 O 0 0 0 0 0 0 7.9529 -3.2082 -1.5167 H 0 0 0 0 0 0 2.8628 -2.2544 1.2335 H 0 0 0 0 0 0 4.1017 -3.0263 0.2303 H 0 0 0 0 0 0 3.5933 1.6272 0.1439 H 0 0 0 0 0 0 1.7525 3.0813 0.5444 H 0 0 0 0 0 0 -1.7484 1.7385 0.3598 H 0 0 0 0 0 0 -0.8052 3.1902 0.6427 H 0 0 0 0 0 0 4.9161 -2.7215 2.8837 H 0 0 0 0 0 0 5.8111 1.1893 1.3001 H 0 0 0 0 0 0 7.1674 0.1552 1.6888 H 0 0 0 0 0 0 7.8144 1.7916 0.3012 H 0 0 0 0 0 0 1 2 3 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00026217 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > 9.45508 > 0.000120154 > 1 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > 3_S_9_4_19_2 > 4_R_18_3_6_5 > 7_S_9_10_6_8 > ZINC00026217-41 $$$$ ZINC00028011 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1266 9.5233 1.4309 C 0 0 0 0 0 0 0.7770 8.1082 0.9676 C 0 0 0 0 0 0 1.9864 7.4224 0.6793 O 0 0 0 0 0 0 1.9109 6.1051 0.2749 C 0 0 0 0 0 0 0.7038 5.3934 0.0639 C 0 0 0 0 0 0 0.7209 4.0402 -0.3430 C 0 0 0 0 0 0 1.9656 3.4049 -0.5610 C 0 0 0 0 0 0 3.1694 4.1038 -0.3562 C 0 0 0 0 0 0 3.1351 5.4454 0.0592 C 0 0 0 0 0 0 4.2900 6.1357 0.2579 O 0 0 0 0 0 0 -0.5691 3.3427 -0.5762 C 0 0 0 0 0 0 -0.9047 2.1424 -0.3211 N 0 0 0 0 0 0 -0.1081 1.2992 0.4516 N 0 0 0 0 0 0 0.0953 0.0014 0.1717 C 0 0 0 0 0 0 0.8707 -0.5945 1.0566 N 0 0 0 0 0 0 1.1484 0.4160 1.9548 N 0 0 0 0 0 0 0.5647 1.5301 1.6117 N 0 0 0 0 0 0 -0.4648 -0.5979 -0.9412 N 0 0 0 0 0 0 1.7487 9.4987 2.3260 H 0 0 0 0 0 0 1.6727 10.0642 0.6578 H 0 0 0 0 0 0 0.2262 10.0914 1.6648 H 0 0 0 0 0 0 0.1464 8.1589 0.0787 H 0 0 0 0 0 0 0.2228 7.5917 1.7531 H 0 0 0 0 0 0 -0.2515 5.8709 0.2181 H 0 0 0 0 0 0 2.0093 2.3757 -0.8874 H 0 0 0 0 0 0 4.1181 3.6124 -0.5170 H 0 0 0 0 0 0 4.0716 7.0103 0.5506 H 0 0 0 0 0 0 -1.3248 3.9754 -1.0493 H 0 0 0 0 0 0 -1.1748 -0.0981 -1.4525 H 0 0 0 0 0 0 -0.4226 -1.5998 -1.0323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00028011 > -11.2515 > 0.000127694 > 1 > ZINC00028011-42 $$$$ ZINC00028012 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.2372 5.6377 -0.0222 C 0 0 0 0 0 0 -0.0667 4.1387 -0.0181 C 0 0 0 0 0 0 1.1658 3.4341 -0.0531 O 0 0 0 0 0 0 1.1311 2.0545 -0.0559 C 0 0 0 0 0 0 -0.0528 1.2764 -0.0262 C 0 0 0 0 0 0 0.0082 -0.1359 -0.0316 C 0 0 0 0 0 0 1.2714 -0.7701 -0.0673 C 0 0 0 0 0 0 2.4523 -0.0053 -0.0970 C 0 0 0 0 0 0 2.3753 1.3976 -0.0911 C 0 0 0 0 0 0 3.5080 2.1496 -0.1196 O 0 0 0 0 0 0 -1.2452 -0.9206 -0.0001 C 0 0 0 0 0 0 -1.3042 -2.1877 -0.0019 N 0 0 0 0 0 0 -2.5477 -2.8215 0.0298 N 0 0 0 0 0 0 -2.6978 -4.1570 0.0302 C 0 0 0 0 0 0 -3.9635 -4.5282 0.0633 N 0 0 0 0 0 0 -4.6393 -3.3258 0.0847 N 0 0 0 0 0 0 -3.8138 -2.3173 0.0652 N 0 0 0 0 0 0 -1.6107 -5.0107 -0.0013 N 0 0 0 0 0 0 0.8366 5.9176 0.8444 H 0 0 0 0 0 0 0.7893 5.9223 -0.9182 H 0 0 0 0 0 0 -0.6824 6.2226 0.0041 H 0 0 0 0 0 0 -0.6757 3.8859 -0.8875 H 0 0 0 0 0 0 -0.6282 3.8811 0.8814 H 0 0 0 0 0 0 -1.0222 1.7502 0.0011 H 0 0 0 0 0 0 1.3444 -1.8483 -0.0722 H 0 0 0 0 0 0 3.4165 -0.4920 -0.1242 H 0 0 0 0 0 0 3.2628 3.0654 -0.1105 H 0 0 0 0 0 0 -2.1628 -0.3251 0.0262 H 0 0 0 0 0 0 -0.6759 -4.6358 -0.0254 H 0 0 0 0 0 0 -1.7400 -6.0090 -0.0005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00028012 > -18.2695 > 0.000163251 > 1 > ZINC00028012-43 $$$$ ZINC00029136 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 3.3420 -4.9325 -2.9007 C 0 0 0 0 0 0 2.8397 -3.5895 -3.4506 C 0 0 0 0 0 0 2.6344 -2.5289 -2.3532 C 0 0 1 0 0 0 3.5655 -2.4371 -1.7906 H 0 0 0 0 0 0 2.2592 -1.1511 -2.9312 C 0 0 0 0 0 0 0.8960 -1.1714 -3.3257 O 0 0 0 0 0 0 1.5621 -2.9635 -1.4577 N 0 0 1 0 0 0 1.6361 -2.6384 0.2247 S 0 0 0 0 0 0 3.0012 -2.9508 0.6737 O 0 0 0 0 0 0 0.4696 -3.2908 0.8336 O 0 0 0 0 0 0 1.3876 -0.8678 0.3141 C 0 0 0 0 0 0 0.1961 -0.3122 -0.1868 C 0 0 0 0 0 0 0.0188 1.0850 -0.1759 C 0 0 0 0 0 0 1.0344 1.9289 0.3372 C 0 0 0 0 0 0 2.2113 1.3566 0.8686 C 0 0 0 0 0 0 2.3938 -0.0407 0.8484 C 0 0 0 0 0 0 0.9032 3.3412 0.3811 N 0 0 0 0 0 0 0.2521 4.1319 -0.4883 C 0 0 0 0 0 0 -0.3136 3.7283 -1.5013 O 0 0 0 0 0 0 0.2660 5.6226 -0.1801 C 0 0 0 0 0 0 2.6210 -5.3708 -2.2095 H 0 0 0 0 0 0 3.5043 -5.6487 -3.7060 H 0 0 0 0 0 0 4.2829 -4.8128 -2.3633 H 0 0 0 0 0 0 1.9096 -3.7433 -4.0000 H 0 0 0 0 0 0 3.5629 -3.2212 -4.1789 H 0 0 0 0 0 0 2.4106 -0.3611 -2.1952 H 0 0 0 0 0 0 2.8924 -0.9022 -3.7844 H 0 0 0 0 0 0 0.6775 -0.3324 -3.7080 H 0 0 0 0 0 0 0.6614 -2.6791 -1.8472 H 0 0 0 0 0 0 -0.5685 -0.9617 -0.5876 H 0 0 0 0 0 0 -0.9027 1.4949 -0.5649 H 0 0 0 0 0 0 2.9915 1.9818 1.2782 H 0 0 0 0 0 0 3.3008 -0.4835 1.2344 H 0 0 0 0 0 0 1.4107 3.8137 1.1121 H 0 0 0 0 0 0 -0.3254 6.1669 -0.9172 H 0 0 0 0 0 0 -0.1600 5.8159 0.8044 H 0 0 0 0 0 0 1.2839 6.0110 -0.2086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00029136 > 3_S_7_5_2_4 > -28.8318 > 7.62244e-05 > 1 > 3_S_7_5_2_4 > 7_S_8_3_29 > 3_S_7_5_2_4 > 7_S_8_3_29 > ZINC00029136-44 $$$$ ZINC00029137 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.5625 5.1658 -1.2198 C 0 0 0 0 0 0 0.5314 3.6308 -1.2064 C 0 0 0 0 0 0 1.3718 3.0143 -0.0721 C 0 0 2 0 0 0 2.3884 3.4059 -0.1422 H 0 0 0 0 0 0 1.4273 1.4774 -0.1387 C 0 0 0 0 0 0 0.1494 0.9651 0.2028 O 0 0 0 0 0 0 0.8005 3.3731 1.2235 N 0 0 2 0 0 0 1.8561 3.6091 2.5507 S 0 0 0 0 0 0 1.0167 3.7104 3.7514 O 0 0 0 0 0 0 2.9216 2.5999 2.4526 O 0 0 0 0 0 0 2.5599 5.2192 2.2045 C 0 0 0 0 0 0 3.9546 5.3733 2.0959 C 0 0 0 0 0 0 4.4952 6.6398 1.7959 C 0 0 0 0 0 0 3.6460 7.7498 1.5880 C 0 0 0 0 0 0 2.2438 7.5834 1.7118 C 0 0 0 0 0 0 1.7035 6.3186 2.0170 C 0 0 0 0 0 0 4.2596 8.9993 1.3031 N 0 0 0 0 0 0 3.7399 10.0649 0.6700 C 0 0 0 0 0 0 2.6094 10.1125 0.1936 O 0 0 0 0 0 0 4.6592 11.2705 0.5309 C 0 0 0 0 0 0 1.5834 5.5446 -1.2742 H 0 0 0 0 0 0 0.0147 5.5582 -2.0765 H 0 0 0 0 0 0 0.1003 5.5762 -0.3222 H 0 0 0 0 0 0 0.9043 3.2674 -2.1646 H 0 0 0 0 0 0 -0.5019 3.2873 -1.1369 H 0 0 0 0 0 0 2.1706 1.0782 0.5529 H 0 0 0 0 0 0 1.7130 1.1400 -1.1362 H 0 0 0 0 0 0 0.2003 0.0206 0.2309 H 0 0 0 0 0 0 0.1312 2.6363 1.4605 H 0 0 0 0 0 0 4.6001 4.5197 2.2436 H 0 0 0 0 0 0 5.5675 6.7449 1.7164 H 0 0 0 0 0 0 1.5647 8.4135 1.5821 H 0 0 0 0 0 0 0.6358 6.1791 2.1062 H 0 0 0 0 0 0 5.2290 9.0819 1.5630 H 0 0 0 0 0 0 5.5333 11.0191 -0.0695 H 0 0 0 0 0 0 4.1352 12.0910 0.0394 H 0 0 0 0 0 0 4.9887 11.6180 1.5100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00029137 > 3_R_7_5_2_4 > -29.5397 > 0.000113338 > 1 > 3_R_7_5_2_4 > 7_R_8_3_29 > 3_R_7_5_2_4 > 7_R_8_3_29 > ZINC00029137-45 $$$$ ZINC00029138 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -2.0092 0.0302 -0.0946 C 0 0 0 0 0 0 -2.2917 1.5230 0.0005 C 0 0 0 0 0 0 -3.3834 1.9062 0.4126 O 0 0 0 0 0 0 -1.2873 2.3386 -0.3625 N 0 0 0 0 0 0 -1.2759 3.7583 -0.3825 C 0 0 0 0 0 0 -0.0330 4.4079 -0.2147 C 0 0 0 0 0 0 0.0424 5.8148 -0.2328 C 0 0 0 0 0 0 -1.1254 6.5751 -0.4301 C 0 0 0 0 0 0 -2.3647 5.9395 -0.6344 C 0 0 0 0 0 0 -2.4406 4.5329 -0.6094 C 0 0 0 0 0 0 -1.0260 8.3648 -0.4247 S 0 0 0 0 0 0 0.2521 8.7478 -1.0416 O 0 0 0 0 0 0 -2.2973 8.9054 -0.9275 O 0 0 0 0 0 0 -0.9207 8.7682 1.2565 N 0 0 2 0 0 0 0.3476 8.5480 1.9637 C 0 0 0 0 0 0 -2.1348 8.7842 2.0944 C 0 0 0 0 0 0 -2.4538 7.4138 2.7211 C 0 0 0 0 0 0 -1.6849 7.2166 3.8910 O 0 0 0 0 0 0 -1.7332 -0.2450 -1.1125 H 0 0 0 0 0 0 -1.2014 -0.2514 0.5806 H 0 0 0 0 0 0 -2.8962 -0.5411 0.1814 H 0 0 0 0 0 0 -0.4168 1.8852 -0.5896 H 0 0 0 0 0 0 0.8706 3.8366 -0.0584 H 0 0 0 0 0 0 0.9873 6.3209 -0.0972 H 0 0 0 0 0 0 -3.2515 6.5330 -0.8040 H 0 0 0 0 0 0 -3.4005 4.0639 -0.7723 H 0 0 0 0 0 0 1.1847 8.9054 1.3631 H 0 0 0 0 0 0 0.3588 9.0872 2.9113 H 0 0 0 0 0 0 0.4936 7.4878 2.1687 H 0 0 0 0 0 0 -2.0403 9.5490 2.8664 H 0 0 0 0 0 0 -2.9764 9.0992 1.4764 H 0 0 0 0 0 0 -3.5062 7.3878 3.0075 H 0 0 0 0 0 0 -2.2999 6.5896 2.0281 H 0 0 0 0 0 0 -1.9456 6.4002 4.2916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00029138 > -15.2889 > 0.000105594 > 1 > 14_R_11_16_15 > 14_R_11_16_15 > ZINC00029138-46 $$$$ ZINC00030895 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -2.3451 -4.0589 -1.0984 C 0 0 0 0 0 0 -2.4034 -2.8434 -0.1662 C 0 0 0 0 0 0 -1.0144 -2.2309 0.0845 C 0 0 0 0 0 0 -1.0401 -0.9593 0.9612 C 0 0 1 0 0 0 -1.7883 -0.2787 0.5529 H 0 0 0 0 0 0 -1.4222 -1.2659 2.4214 C 0 0 0 0 0 0 0.3237 -0.2538 0.9156 C 0 0 0 0 0 0 1.3171 -0.8413 1.3366 O 0 0 0 0 0 0 0.3269 0.9939 0.4141 N 0 0 0 0 0 0 1.4078 1.9017 0.2378 C 0 0 0 0 0 0 1.0744 3.2438 -0.0537 C 0 0 0 0 0 0 2.0849 4.2050 -0.2549 C 0 0 0 0 0 0 3.4360 3.8253 -0.1676 C 0 0 0 0 0 0 3.7864 2.4916 0.1114 C 0 0 0 0 0 0 2.7749 1.5304 0.3106 C 0 0 0 0 0 0 4.7054 5.0585 -0.4398 S 0 0 0 0 0 0 4.3671 6.2821 0.2978 O 0 0 0 0 0 0 6.0227 4.4229 -0.3097 O 0 0 0 0 0 0 4.5210 5.4192 -2.0892 N 0 0 0 0 0 0 -3.3398 -4.4765 -1.2569 H 0 0 0 0 0 0 -1.9387 -3.7914 -2.0743 H 0 0 0 0 0 0 -1.7184 -4.8472 -0.6797 H 0 0 0 0 0 0 -2.8545 -3.1471 0.7787 H 0 0 0 0 0 0 -3.0663 -2.0928 -0.5983 H 0 0 0 0 0 0 -0.5595 -1.9938 -0.8791 H 0 0 0 0 0 0 -0.3616 -2.9766 0.5422 H 0 0 0 0 0 0 -0.7690 -2.0281 2.8489 H 0 0 0 0 0 0 -1.3391 -0.3771 3.0482 H 0 0 0 0 0 0 -2.4484 -1.6225 2.5020 H 0 0 0 0 0 0 -0.5819 1.3456 0.1616 H 0 0 0 0 0 0 0.0413 3.5527 -0.1204 H 0 0 0 0 0 0 1.8386 5.2342 -0.4734 H 0 0 0 0 0 0 4.8274 2.2091 0.1725 H 0 0 0 0 0 0 3.0787 0.5145 0.5136 H 0 0 0 0 0 0 4.9097 4.6517 -2.6322 H 0 0 0 0 0 0 5.0268 6.2814 -2.2792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00030895 > 4_R_7_3_6_5 > -18.4767 > 5.26824e-05 > 1 > 4_R_7_3_6_5 > 4_R_7_3_6_5 > ZINC00030895-47 $$$$ ZINC00030896 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 5.2434 -6.7449 0.1858 C 0 0 0 0 0 0 3.8079 -6.2684 -0.0637 C 0 0 0 0 0 0 3.7547 -4.8283 -0.6028 C 0 0 0 0 0 0 2.3218 -4.2856 -0.7980 C 0 0 2 0 0 0 1.7614 -4.4645 0.1206 H 0 0 0 0 0 0 1.5838 -4.9901 -1.9517 C 0 0 0 0 0 0 2.3566 -2.7705 -1.0484 C 0 0 0 0 0 0 2.9351 -2.3370 -2.0423 O 0 0 0 0 0 0 1.7169 -2.0047 -0.1477 N 0 0 0 0 0 0 1.5873 -0.5902 -0.1103 C 0 0 0 0 0 0 2.5024 0.2928 -0.7373 C 0 0 0 0 0 0 2.3248 1.6877 -0.6419 C 0 0 0 0 0 0 1.2371 2.2032 0.0870 C 0 0 0 0 0 0 0.3287 1.3381 0.7233 C 0 0 0 0 0 0 0.5083 -0.0564 0.6292 C 0 0 0 0 0 0 0.9859 3.9718 0.2094 S 0 0 0 0 0 0 0.6173 4.3198 1.5874 O 0 0 0 0 0 0 2.0808 4.6580 -0.4881 O 0 0 0 0 0 0 -0.4006 4.2132 -0.7411 N 0 0 0 0 0 0 5.8308 -6.7252 -0.7329 H 0 0 0 0 0 0 5.7485 -6.1156 0.9193 H 0 0 0 0 0 0 5.2544 -7.7678 0.5634 H 0 0 0 0 0 0 3.2420 -6.3365 0.8661 H 0 0 0 0 0 0 3.3293 -6.9495 -0.7677 H 0 0 0 0 0 0 4.2992 -4.7695 -1.5472 H 0 0 0 0 0 0 4.2940 -4.1779 0.0884 H 0 0 0 0 0 0 0.6134 -4.5298 -2.1418 H 0 0 0 0 0 0 2.1571 -4.9363 -2.8785 H 0 0 0 0 0 0 1.4042 -6.0417 -1.7311 H 0 0 0 0 0 0 1.2207 -2.5111 0.5672 H 0 0 0 0 0 0 3.3530 -0.0780 -1.2905 H 0 0 0 0 0 0 3.0209 2.3608 -1.1209 H 0 0 0 0 0 0 -0.4974 1.7564 1.2802 H 0 0 0 0 0 0 -0.1966 -0.7086 1.1240 H 0 0 0 0 0 0 -0.1392 4.1308 -1.7209 H 0 0 0 0 0 0 -0.7574 5.1456 -0.5449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00030896 > 4_S_7_3_6_5 > -18.6964 > 9.14121e-05 > 1 > 4_S_7_3_6_5 > 4_S_7_3_6_5 > ZINC00030896-48 $$$$ ZINC00031001 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.3059 9.3751 2.4046 C 0 0 0 0 0 0 0.2395 8.2865 2.2038 C 0 0 1 0 0 0 0.7376 7.3607 1.9110 H 0 0 0 0 0 0 -0.5606 8.0189 3.4852 C 0 0 0 0 0 0 -1.2757 9.1979 3.8256 O 0 0 0 0 0 0 -2.0801 9.0317 4.9803 C 0 0 0 0 0 0 -0.6955 8.6707 1.1456 N 0 0 2 0 0 0 -0.3928 8.2443 -0.4853 S 0 0 0 0 0 0 1.0409 8.4503 -0.7367 O 0 0 0 0 0 0 -1.4102 8.9238 -1.2973 O 0 0 0 0 0 0 -0.7209 6.4832 -0.5006 C 0 0 0 0 0 0 -1.8485 5.9793 0.1735 C 0 0 0 0 0 0 -2.0890 4.5912 0.1939 C 0 0 0 0 0 0 -1.1946 3.7014 -0.4522 C 0 0 0 0 0 0 -0.0732 4.2230 -1.1356 C 0 0 0 0 0 0 0.1699 5.6111 -1.1531 C 0 0 0 0 0 0 -1.3867 2.2940 -0.4867 N 0 0 0 0 0 0 -2.0641 1.5181 0.3767 C 0 0 0 0 0 0 -2.6245 1.9252 1.3906 O 0 0 0 0 0 0 -2.0940 0.0307 0.0537 C 0 0 0 0 0 0 2.0049 9.0937 3.1924 H 0 0 0 0 0 0 1.8880 9.5396 1.4976 H 0 0 0 0 0 0 0.8575 10.3274 2.6894 H 0 0 0 0 0 0 -1.2538 7.1906 3.3260 H 0 0 0 0 0 0 0.1084 7.7315 4.2981 H 0 0 0 0 0 0 -2.6028 9.9628 5.1997 H 0 0 0 0 0 0 -2.8297 8.2534 4.8310 H 0 0 0 0 0 0 -1.4748 8.7732 5.8502 H 0 0 0 0 0 0 -1.0318 9.6280 1.2335 H 0 0 0 0 0 0 -2.5227 6.6626 0.6692 H 0 0 0 0 0 0 -2.9690 4.2303 0.7062 H 0 0 0 0 0 0 0.6180 3.5650 -1.6420 H 0 0 0 0 0 0 1.0337 6.0145 -1.6616 H 0 0 0 0 0 0 -0.9088 1.8035 -1.2253 H 0 0 0 0 0 0 -2.6964 -0.5041 0.7889 H 0 0 0 0 0 0 -2.5306 -0.1406 -0.9302 H 0 0 0 0 0 0 -1.0873 -0.3864 0.0729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00031001 > 2_S_7_4_1_3 > -24.4291 > 0.000117331 > 1 > 2_S_7_4_1_3 > 7_R_8_2_29 > 2_S_7_4_1_3 > 7_R_8_2_29 > ZINC00031001-49 $$$$ ZINC00039895 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.5871 -0.9124 3.6296 C 0 0 0 0 0 0 -4.7160 -1.0557 2.1917 N 0 0 0 0 0 0 -5.5783 -1.8504 1.5249 C 0 0 0 0 0 0 -5.4929 -1.7966 0.1940 N 0 0 0 0 0 0 -4.4645 -0.8776 0.0034 C 0 0 0 0 0 0 -3.9932 -0.4220 1.1854 C 0 0 0 0 0 0 -2.9181 0.5620 1.2841 C 0 0 0 0 0 0 -2.5471 0.9884 2.3807 O 0 0 0 0 0 0 -2.3994 0.9506 0.0848 N 0 0 0 0 0 0 -2.8701 0.5399 -1.1441 C 0 0 0 0 0 0 -2.3932 0.9909 -2.1903 O 0 0 0 0 0 0 -3.8890 -0.3767 -1.1880 N 0 0 0 0 0 0 -4.3997 -0.8469 -2.4784 C 0 0 0 0 0 0 -1.3161 1.9574 0.1083 C 0 0 0 0 0 0 0.0579 1.2796 0.0881 C 0 0 0 0 0 0 0.1630 0.0634 0.2559 O 0 0 0 0 0 0 1.1197 2.0701 -0.1128 N 0 0 0 0 0 0 2.4038 1.5304 -0.1521 N 0 0 0 0 0 0 -4.7902 0.1196 3.9170 H 0 0 0 0 0 0 -5.2916 -1.5684 4.1417 H 0 0 0 0 0 0 -3.5736 -1.1737 3.9362 H 0 0 0 0 0 0 -6.2925 -2.4868 2.0279 H 0 0 0 0 0 0 -4.8114 -0.0149 -3.0510 H 0 0 0 0 0 0 -3.5972 -1.2972 -3.0643 H 0 0 0 0 0 0 -5.1855 -1.5946 -2.3713 H 0 0 0 0 0 0 -1.3679 2.6001 0.9886 H 0 0 0 0 0 0 -1.3872 2.6481 -0.7336 H 0 0 0 0 0 0 1.0096 3.0621 -0.2669 H 0 0 0 0 0 0 2.7332 1.3969 0.8026 H 0 0 0 0 0 0 2.3355 0.6003 -0.5670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00039895 > -39.9562 > 0.000108329 > 1 > ZINC00039895-50 $$$$ ZINC00039895 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.5523 -0.9190 3.6348 C 0 0 0 0 0 0 -4.6762 -1.0619 2.1781 N 0 0 0 0 0 0 -5.5181 -1.9386 1.5886 C 0 0 0 0 0 0 -4.4313 -0.8442 0.0045 C 0 0 0 0 0 0 -4.0000 -0.3879 1.1922 C 0 0 0 0 0 0 -2.9508 0.6747 1.2487 C 0 0 0 0 0 0 -2.5857 1.1284 2.3334 O 0 0 0 0 0 0 -2.4583 1.0553 0.0365 N 0 0 0 0 0 0 -2.9368 0.6280 -1.1799 C 0 0 0 0 0 0 -2.5013 1.0802 -2.2375 O 0 0 0 0 0 0 -3.9181 -0.3269 -1.2052 N 0 0 0 0 0 0 -4.4143 -0.8184 -2.4964 C 0 0 0 0 0 0 -1.3397 2.0262 0.0374 C 0 0 0 0 0 0 -0.0052 1.2715 0.0380 C 0 0 0 0 0 0 0.0022 0.0406 0.1219 O 0 0 0 0 0 0 1.1153 1.9974 -0.0548 N 0 0 0 0 0 0 2.3582 1.3687 -0.0834 N 0 0 0 0 0 0 -4.8048 0.1033 3.9221 H 0 0 0 0 0 0 -5.2208 -1.6110 4.1494 H 0 0 0 0 0 0 -3.5231 -1.1278 3.9331 H 0 0 0 0 0 0 -6.1838 -2.6210 2.0990 H 0 0 0 0 0 0 -4.8112 0.0050 -3.0940 H 0 0 0 0 0 0 -3.6027 -1.2751 -3.0671 H 0 0 0 0 0 0 -5.2052 -1.5608 -2.4010 H 0 0 0 0 0 0 -1.3650 2.6914 0.9026 H 0 0 0 0 0 0 -1.3704 2.6959 -0.8241 H 0 0 0 0 0 0 1.0905 3.0048 -0.1380 H 0 0 0 0 0 0 2.7683 1.3810 0.8493 H 0 0 0 0 0 0 2.2128 0.3906 -0.3380 H 0 0 0 0 0 0 -5.3743 -1.8093 0.2510 N 0 3 0 0 0 0 -5.8789 -2.3484 -0.4436 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 30 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00039895 > -9.25603 > 0.000131483 > 1 > ZINC00039895-51 $$$$ ZINC00040188 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.2185 2.1611 0.0431 C 0 0 0 0 0 0 0.0078 1.3596 0.0022 N 0 0 0 0 0 0 1.2116 1.9816 -0.0057 C 0 0 0 0 0 0 2.4218 1.3658 -0.0441 C 0 0 0 0 0 0 2.4254 -0.1213 -0.0807 C 0 0 0 0 0 0 3.4449 -0.8065 -0.1208 O 0 0 0 0 0 0 1.1865 -0.6643 -0.0676 N 0 0 0 0 0 0 1.1445 -1.6675 -0.0904 H 0 0 0 0 0 0 -0.0088 -0.0135 -0.0283 C 0 0 0 0 0 0 -1.0501 -0.6635 -0.0211 O 0 0 0 0 0 0 3.4461 2.3118 -0.0444 N 0 0 0 0 0 0 0.7868 4.0910 0.0270 H 0 0 0 0 0 0 2.7958 3.4757 -0.0039 C 0 0 0 0 0 0 1.4598 3.3429 0.0179 N 0 0 0 0 0 0 3.3894 4.7303 0.0089 N 0 0 0 0 0 0 2.7069 6.0201 0.1072 C 0 0 0 0 0 0 2.3374 6.3640 1.5596 C 0 0 0 0 0 0 3.4767 6.8490 2.2396 O 0 0 0 0 0 0 4.8348 4.9296 -0.0817 C 0 0 0 0 0 0 5.3504 4.7111 -1.5119 C 0 0 0 0 0 0 4.9820 5.8066 -2.3294 O 0 0 0 0 0 0 -2.1274 1.5569 0.0426 H 0 0 0 0 0 0 -1.2411 2.7742 0.9444 H 0 0 0 0 0 0 -1.2707 2.8191 -0.8248 H 0 0 0 0 0 0 3.2922 6.8250 -0.3424 H 0 0 0 0 0 0 1.7987 5.9661 -0.4930 H 0 0 0 0 0 0 1.5783 7.1472 1.5719 H 0 0 0 0 0 0 1.9210 5.5018 2.0824 H 0 0 0 0 0 0 3.2775 6.9325 3.1594 H 0 0 0 0 0 0 5.1452 5.9058 0.2949 H 0 0 0 0 0 0 5.3081 4.2012 0.5785 H 0 0 0 0 0 0 6.4386 4.6391 -1.5004 H 0 0 0 0 0 0 4.9750 3.7770 -1.9325 H 0 0 0 0 0 0 5.2639 5.6277 -3.2130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00040188 > -22.086 > 9.59033e-05 > 1 > ZINC00040188-52 $$$$ ZINC00040188 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.3165 2.0213 -0.1884 C 0 0 0 0 0 0 -0.0208 1.3480 -0.0632 N 0 0 0 0 0 0 1.1853 2.0899 -0.0069 C 0 0 0 0 0 0 2.3713 1.4650 0.1020 C 0 0 0 0 0 0 2.4411 -0.0189 0.1711 C 0 0 0 0 0 0 3.5170 -0.5983 0.2693 O 0 0 0 0 0 0 1.2375 -0.6163 0.1129 N 0 0 0 0 0 0 1.2341 -1.6234 0.1567 H 0 0 0 0 0 0 0.0226 -0.0200 0.0007 C 0 0 0 0 0 0 -0.9946 -0.7010 -0.0406 O 0 0 0 0 0 0 3.3582 2.4033 0.1313 N 0 0 0 0 0 0 4.3438 2.1837 0.2343 H 0 0 0 0 0 0 2.7785 3.6164 0.0402 C 0 0 0 0 0 0 3.4284 4.7907 0.0295 N 0 0 0 0 0 0 2.7649 6.0849 0.1955 C 0 0 0 0 0 0 2.4705 6.3977 1.6729 C 0 0 0 0 0 0 3.6948 6.4812 2.3703 O 0 0 0 0 0 0 4.8722 4.8812 -0.1927 C 0 0 0 0 0 0 5.2409 4.6283 -1.6645 C 0 0 0 0 0 0 4.5826 5.5838 -2.4735 O 0 0 0 0 0 0 -1.8319 1.6899 -1.0924 H 0 0 0 0 0 0 -1.9568 1.7759 0.6615 H 0 0 0 0 0 0 -1.2332 3.1058 -0.2363 H 0 0 0 0 0 0 3.3754 6.8811 -0.2353 H 0 0 0 0 0 0 1.8399 6.0975 -0.3807 H 0 0 0 0 0 0 1.9521 7.3551 1.7534 H 0 0 0 0 0 0 1.8310 5.6432 2.1332 H 0 0 0 0 0 0 3.5543 6.8759 3.2230 H 0 0 0 0 0 0 5.2472 5.8573 0.1198 H 0 0 0 0 0 0 5.3818 4.1611 0.4485 H 0 0 0 0 0 0 6.3198 4.7275 -1.7973 H 0 0 0 0 0 0 4.9704 3.6209 -1.9849 H 0 0 0 0 0 0 4.9859 5.5957 -3.3338 H 0 0 0 0 0 0 1.4398 3.4366 -0.0461 N 0 3 0 0 0 0 0.7501 4.1669 -0.1544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00040188 > -10.0617 > 5.73592e-05 > 1 > ZINC00040188-53 $$$$ ZINC00040710 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4477 -2.0347 0.1181 C 0 0 0 0 0 0 1.2521 -0.5362 0.0312 C 0 0 0 0 0 0 -0.0287 0.0341 0.1154 C 0 0 0 0 0 0 -0.0618 1.4416 0.0184 C 0 0 0 0 0 0 1.0512 2.1745 -0.1389 N 0 0 0 0 0 0 2.1994 1.5207 -0.2098 C 0 0 0 0 0 0 2.3602 0.2084 -0.1267 N 0 0 0 0 0 0 3.3662 2.2192 -0.3645 N 0 0 0 0 0 0 3.6305 3.9191 -0.4689 S 0 0 0 0 0 0 5.0402 4.0997 -0.0879 O 0 0 0 0 0 0 3.1517 4.3388 -1.7955 O 0 0 0 0 0 0 2.5964 4.6219 0.8160 C 0 0 0 0 0 0 1.4229 5.3220 0.4752 C 0 0 0 0 0 0 0.6118 5.8614 1.4935 C 0 0 0 0 0 0 0.9800 5.7014 2.8454 C 0 0 0 0 0 0 2.1579 5.0023 3.1815 C 0 0 0 0 0 0 2.9694 4.4618 2.1641 C 0 0 0 0 0 0 0.2093 6.2133 3.8119 N 0 0 0 0 0 0 -1.1266 -0.7835 0.2809 O 0 0 0 0 0 0 -2.4051 -0.1675 0.3568 C 0 0 0 0 0 0 0.8982 -2.5291 -0.6826 H 0 0 0 0 0 0 2.5000 -2.3066 0.0328 H 0 0 0 0 0 0 1.0717 -2.4053 1.0714 H 0 0 0 0 0 0 -0.9829 2.0022 0.0700 H 0 0 0 0 0 0 4.1828 1.6414 -0.4309 H 0 0 0 0 0 0 1.1481 5.4279 -0.5639 H 0 0 0 0 0 0 -0.2902 6.3913 1.2245 H 0 0 0 0 0 0 2.4484 4.8739 4.2140 H 0 0 0 0 0 0 3.8754 3.9261 2.4060 H 0 0 0 0 0 0 0.5292 6.2384 4.7696 H 0 0 0 0 0 0 -0.5503 6.8404 3.5884 H 0 0 0 0 0 0 -3.1676 -0.9362 0.4845 H 0 0 0 0 0 0 -2.4743 0.5081 1.2105 H 0 0 0 0 0 0 -2.6410 0.3797 -0.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00040710 > -112.603 > 0.000177392 > 1 > ZINC00040710-54 $$$$ ZINC00040710 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4605 -2.0645 0.3124 C 0 0 0 0 0 0 1.1782 -0.5904 0.1277 C 0 0 0 0 0 0 -0.1323 -0.1195 -0.0384 C 0 0 0 0 0 0 -0.2211 1.2790 -0.1910 C 0 0 0 0 0 0 0.8534 2.0748 -0.1783 N 0 0 0 0 0 0 2.0616 1.5370 -0.0356 C 0 0 0 0 0 0 2.2423 0.2237 0.1343 N 0 0 0 0 0 0 3.3249 3.7924 -0.5193 S 0 0 0 0 0 0 4.7252 4.2510 -0.4755 O 0 0 0 0 0 0 2.5684 4.1061 -1.7452 O 0 0 0 0 0 0 2.5329 4.6643 0.8481 C 0 0 0 0 0 0 1.2731 5.2691 0.6695 C 0 0 0 0 0 0 0.6586 5.9423 1.7454 C 0 0 0 0 0 0 1.3050 6.0088 2.9978 C 0 0 0 0 0 0 2.5705 5.4096 3.1709 C 0 0 0 0 0 0 3.1841 4.7357 2.0949 C 0 0 0 0 0 0 0.7107 6.6309 4.0276 N 0 0 0 0 0 0 -1.1936 -1.0027 -0.0386 O 0 0 0 0 0 0 -2.4925 -0.4589 -0.2222 C 0 0 0 0 0 0 1.1045 -2.6215 -0.5533 H 0 0 0 0 0 0 2.5287 -2.2491 0.4285 H 0 0 0 0 0 0 0.9466 -2.4323 1.1995 H 0 0 0 0 0 0 -1.1658 1.7843 -0.3215 H 0 0 0 0 0 0 0.7916 5.1930 -0.2948 H 0 0 0 0 0 0 -0.3082 6.3969 1.5945 H 0 0 0 0 0 0 3.0817 5.4546 4.1201 H 0 0 0 0 0 0 4.1503 4.2634 2.1998 H 0 0 0 0 0 0 1.0476 6.4063 4.9502 H 0 0 0 0 0 0 -0.2844 6.7737 3.9613 H 0 0 0 0 0 0 -3.2257 -1.2652 -0.2070 H 0 0 0 0 0 0 -2.7511 0.2363 0.5778 H 0 0 0 0 0 0 -2.5810 0.0484 -1.1840 H 0 0 0 0 0 0 3.1869 2.2706 0.0271 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 8 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC00040710 > -48.7551 > 0.000137024 > 1 > ZINC00040710-55 $$$$ ZINC00042415 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.3947 -6.1374 2.9640 C 0 0 0 0 0 0 -5.7766 -4.7181 2.5649 C 0 0 0 0 0 0 -6.9601 -4.4012 2.5219 O 0 0 0 0 0 0 -4.7649 -3.9043 2.2372 N 0 0 0 0 0 0 -4.8480 -2.5276 1.9169 C 0 0 0 0 0 0 -3.8427 -1.8657 1.1672 C 0 0 0 0 0 0 -4.1220 -0.5893 1.0862 N 0 0 0 0 0 0 -5.3266 -0.4383 1.7949 O 0 0 0 0 0 0 -5.7574 -1.6716 2.3118 N 0 0 0 0 0 0 -2.7329 -2.5094 0.5706 N 0 0 0 0 0 0 -1.5952 -1.9479 -0.0079 C 0 0 0 0 0 0 -0.8882 -2.6347 -0.9307 C 0 0 0 0 0 0 0.3324 -2.0833 -1.5435 C 0 0 0 0 0 0 1.0153 -2.7222 -2.3407 O 0 0 0 0 0 0 0.7406 -0.6549 -1.1758 C 0 0 0 0 0 0 0.3413 -0.2648 0.2676 C 0 0 0 0 0 0 -1.1628 -0.5642 0.4871 C 0 0 0 0 0 0 0.5917 1.2424 0.4639 C 0 0 0 0 0 0 1.1922 -1.0316 1.3057 C 0 0 0 0 0 0 -4.9358 -6.6636 2.1272 H 0 0 0 0 0 0 -4.6998 -6.1295 3.8038 H 0 0 0 0 0 0 -6.2820 -6.6948 3.2673 H 0 0 0 0 0 0 -3.8387 -4.2954 2.2405 H 0 0 0 0 0 0 -2.9046 -3.4795 0.3604 H 0 0 0 0 0 0 -1.1904 -3.6175 -1.2594 H 0 0 0 0 0 0 0.2612 0.0137 -1.8909 H 0 0 0 0 0 0 1.8160 -0.5468 -1.3187 H 0 0 0 0 0 0 -1.4181 -0.4337 1.5401 H 0 0 0 0 0 0 -1.7528 0.1687 -0.0664 H 0 0 0 0 0 0 1.6442 1.4933 0.3253 H 0 0 0 0 0 0 0.0191 1.8401 -0.2465 H 0 0 0 0 0 0 0.3065 1.5673 1.4654 H 0 0 0 0 0 0 0.9474 -0.7242 2.3231 H 0 0 0 0 0 0 1.0402 -2.1099 1.2532 H 0 0 0 0 0 0 2.2572 -0.8472 1.1587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00042415 > 0.554688 > 6.83894e-05 > 1 > ZINC00042415-56 $$$$ ZINC00046810 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.8516 3.6122 -0.2176 C 0 0 0 0 0 0 1.0444 2.1149 -0.0951 C 0 0 0 0 0 0 -0.0509 1.2807 0.2058 C 0 0 0 0 0 0 0.1303 -0.1111 0.3212 C 0 0 0 0 0 0 1.4057 -0.6826 0.1388 C 0 0 0 0 0 0 2.5024 0.1556 -0.1604 C 0 0 0 0 0 0 2.3218 1.5476 -0.2759 C 0 0 0 0 0 0 1.5403 -2.0160 0.2563 N 0 0 0 0 0 0 2.7755 -2.7911 0.2704 C 0 0 0 0 0 0 2.4440 -4.2681 0.0366 C 0 0 1 0 0 0 3.7305 -5.1499 0.0065 C 0 0 1 0 0 0 4.3491 -4.8692 0.8601 H 0 0 0 0 0 0 3.4042 -6.6583 0.0810 C 0 0 1 0 0 0 4.3132 -7.2008 0.3459 H 0 0 0 0 0 0 2.3231 -6.9757 1.1254 C 0 0 1 0 0 0 2.7568 -6.8932 2.1236 H 0 0 0 0 0 0 1.1402 -5.9994 1.0181 C 0 0 0 0 0 0 1.6195 -4.6607 1.0969 O 0 0 0 0 0 0 1.8823 -8.3105 0.9124 O 0 0 0 0 0 0 2.9853 -7.1812 -1.1703 O 0 0 0 0 0 0 4.4529 -4.9776 -1.1908 O 0 0 0 0 0 0 1.7665 -4.3017 -1.1946 O 0 0 0 0 0 0 1.0022 4.0912 0.7500 H 0 0 0 0 0 0 1.5612 4.0393 -0.9269 H 0 0 0 0 0 0 -0.1542 3.8487 -0.5660 H 0 0 0 0 0 0 -1.0348 1.7029 0.3491 H 0 0 0 0 0 0 -0.7226 -0.7330 0.5498 H 0 0 0 0 0 0 3.4920 -0.2500 -0.3044 H 0 0 0 0 0 0 3.1704 2.1756 -0.5043 H 0 0 0 0 0 0 0.7618 -2.5276 0.6566 H 0 0 0 0 0 0 3.4617 -2.4621 -0.5122 H 0 0 0 0 0 0 3.2819 -2.6813 1.2305 H 0 0 0 0 0 0 0.4411 -6.1655 1.8377 H 0 0 0 0 0 0 0.5792 -6.1561 0.0951 H 0 0 0 0 0 0 1.2376 -8.5236 1.5718 H 0 0 0 0 0 0 2.4790 -7.9514 -0.9262 H 0 0 0 0 0 0 3.9429 -5.4972 -1.8092 H 0 0 0 0 0 0 1.4625 -3.4089 -1.3123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00046810 > 10_S_18_22_11_9 > 11_R_21_10_13_12 > 13_R_20_11_15_14 > 15_R_19_13_17_16 > 14.0335 > 8.84738e-05 > 1 > 10_S_18_22_11_9 > 11_R_21_10_13_12 > 13_R_20_11_15_14 > 15_R_19_13_17_16 > 10_S_18_22_11_9 > 11_R_21_10_13_12 > 13_R_20_11_15_14 > 15_R_19_13_17_16 > ZINC00046810-57 $$$$ ZINC00050812 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -3.1965 3.1838 4.8380 C 0 0 0 0 0 0 -2.3643 2.7589 3.6456 C 0 0 0 0 0 0 -2.9032 1.8720 2.6885 C 0 0 0 0 0 0 -2.1265 1.4707 1.5831 C 0 0 0 0 0 0 -0.8119 1.9540 1.4424 C 0 0 0 0 0 0 -0.2680 2.8410 2.3914 C 0 0 0 0 0 0 -1.0460 3.2414 3.4964 C 0 0 0 0 0 0 0.1520 1.4642 0.0149 S 0 0 0 0 0 0 0.2765 0.0015 0.0037 O 0 0 0 0 0 0 1.3360 2.3306 -0.0769 O 0 0 0 0 0 0 -0.8716 1.8783 -1.2859 N 0 0 1 0 0 0 -1.0345 3.2906 -1.6180 C 0 0 0 0 0 0 -1.6527 3.4887 -2.9970 C 0 0 0 0 0 0 -1.5222 2.6131 -3.8530 O 0 0 0 0 0 0 -2.3246 4.6255 -3.2190 N 0 0 0 0 0 0 -2.9018 4.8709 -4.4639 N 0 0 0 0 0 0 -3.0467 2.4913 5.6668 H 0 0 0 0 0 0 -2.9187 4.1839 5.1721 H 0 0 0 0 0 0 -4.2581 3.1962 4.5892 H 0 0 0 0 0 0 -3.9096 1.4937 2.7986 H 0 0 0 0 0 0 -2.5237 0.7925 0.8414 H 0 0 0 0 0 0 0.7418 3.2051 2.2679 H 0 0 0 0 0 0 -0.6250 3.9164 4.2281 H 0 0 0 0 0 0 -0.5999 1.3616 -2.1246 H 0 0 0 0 0 0 -1.6404 3.7720 -0.8502 H 0 0 0 0 0 0 -0.0593 3.7794 -1.6215 H 0 0 0 0 0 0 -2.4095 5.3312 -2.5016 H 0 0 0 0 0 0 -2.3590 4.3607 -5.1624 H 0 0 0 0 0 0 -3.8400 4.4743 -4.4787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC00050812 > -26.4651 > 9.03529e-05 > 1 > 11_R_8_12_24 > 11_R_8_12_24 > ZINC00050812-58 $$$$ ZINC00056417 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 1.1497 3.6681 -0.0095 C 0 0 0 0 0 0 1.1029 2.1550 -0.0632 C 0 0 0 0 0 0 0.1742 1.4480 0.7303 C 0 0 0 0 0 0 0.1332 0.0401 0.6823 C 0 0 0 0 0 0 1.0258 -0.6589 -0.1527 C 0 0 0 0 0 0 1.9523 0.0421 -0.9502 C 0 0 0 0 0 0 1.9913 1.4500 -0.9033 C 0 0 0 0 0 0 0.9304 -2.4508 -0.2120 S 0 0 0 0 0 0 1.9470 -2.9881 0.7044 O 0 0 0 0 0 0 -0.4802 -2.8450 -0.0772 O 0 0 0 0 0 0 1.4247 -2.8488 -1.8183 N 0 0 0 0 0 0 2.7705 -3.3879 -2.0552 C 0 0 0 0 0 0 2.8117 -4.8932 -1.7470 C 0 0 0 0 0 0 2.3747 -5.6255 -2.8755 O 0 0 0 0 0 0 0.4294 -3.0458 -2.8866 C 0 0 0 0 0 0 -0.4033 -1.7782 -3.1350 C 0 0 0 0 0 0 0.4077 -0.7905 -3.7414 O 0 0 0 0 0 0 1.8406 3.9955 0.7679 H 0 0 0 0 0 0 1.4830 4.0825 -0.9615 H 0 0 0 0 0 0 0.1649 4.0817 0.2100 H 0 0 0 0 0 0 -0.5088 1.9796 1.3776 H 0 0 0 0 0 0 -0.5758 -0.5130 1.2813 H 0 0 0 0 0 0 2.6195 -0.4995 -1.6035 H 0 0 0 0 0 0 2.7036 1.9824 -1.5173 H 0 0 0 0 0 0 3.1019 -3.1730 -3.0720 H 0 0 0 0 0 0 3.4668 -2.8692 -1.3950 H 0 0 0 0 0 0 3.8357 -5.1944 -1.5225 H 0 0 0 0 0 0 2.2098 -5.1434 -0.8718 H 0 0 0 0 0 0 2.2973 -6.5349 -2.6292 H 0 0 0 0 0 0 0.9144 -3.3612 -3.8115 H 0 0 0 0 0 0 -0.2261 -3.8662 -2.5912 H 0 0 0 0 0 0 -1.2251 -2.0115 -3.8131 H 0 0 0 0 0 0 -0.8569 -1.3930 -2.2221 H 0 0 0 0 0 0 -0.0950 0.0057 -3.8234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC00056417 > -8.84103 > 0.000133999 > 1 > ZINC00056417-59 $$$$ ZINC00056457 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.0891 -0.1197 -0.3007 C 0 0 0 0 0 0 -2.3856 1.3730 -0.3467 C 0 0 0 0 0 0 -3.5517 1.7496 -0.4168 O 0 0 0 0 0 0 -1.3126 2.1826 -0.3172 N 0 0 0 0 0 0 -1.2460 3.6033 -0.3436 C 0 0 0 0 0 0 0.0199 4.1799 -0.5924 C 0 0 0 0 0 0 0.1771 5.5797 -0.6191 C 0 0 0 0 0 0 -0.9345 6.4105 -0.3866 C 0 0 0 0 0 0 -2.2006 5.8528 -0.1327 C 0 0 0 0 0 0 -2.3572 4.4526 -0.1072 C 0 0 0 0 0 0 -0.7460 8.1941 -0.4032 S 0 0 0 0 0 0 0.6013 8.5370 -0.8820 O 0 0 0 0 0 0 -1.9314 8.7905 -1.0361 O 0 0 0 0 0 0 -0.8329 8.6262 1.2500 N 0 0 0 0 0 0 -0.0164 8.1316 2.2604 C 0 0 0 0 0 0 0.7078 7.1498 2.1254 O 0 0 0 0 0 0 -0.0765 8.8941 3.5765 C 0 0 0 0 0 0 -3.0183 -0.6905 -0.3059 H 0 0 0 0 0 0 -1.5022 -0.4210 -1.1682 H 0 0 0 0 0 0 -1.5402 -0.3750 0.6056 H 0 0 0 0 0 0 -0.4239 1.7092 -0.3094 H 0 0 0 0 0 0 0.8853 3.5570 -0.7657 H 0 0 0 0 0 0 1.1455 6.0227 -0.8014 H 0 0 0 0 0 0 -3.0452 6.5031 0.0409 H 0 0 0 0 0 0 -3.3398 4.0577 0.1023 H 0 0 0 0 0 0 -1.3939 9.4627 1.3745 H 0 0 0 0 0 0 -1.0902 8.8906 3.9766 H 0 0 0 0 0 0 0.5817 8.4295 4.3112 H 0 0 0 0 0 0 0.2461 9.9255 3.4351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00056457 > -40.6899 > 0.00012164 > 1 > ZINC00056457-60 $$$$ ZINC00056658 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.6863 2.0126 -0.4555 C 0 0 0 0 0 0 2.3518 1.3905 -0.1095 C 0 0 0 0 0 0 1.1473 2.0843 -0.2953 C 0 0 0 0 0 0 -0.0289 1.4013 0.0491 C 0 0 0 0 0 0 0.0185 0.1552 0.5404 N 0 0 0 0 0 0 1.2101 -0.4091 0.6818 C 0 0 0 0 0 0 2.3785 0.1424 0.3807 N 0 0 0 0 0 0 1.2326 -1.8130 1.2401 C 0 0 0 0 0 0 -1.2139 2.0173 -0.0843 N 0 0 0 0 0 0 -2.8288 1.4142 0.0265 S 0 0 0 0 0 0 -3.6360 2.5956 0.3687 O 0 0 0 0 0 0 -3.0749 0.6751 -1.2215 O 0 0 0 0 0 0 -2.8290 0.2900 1.4244 C 0 0 0 0 0 0 -2.8864 -1.1010 1.2095 C 0 0 0 0 0 0 -2.8669 -1.9788 2.3115 C 0 0 0 0 0 0 -2.7937 -1.4617 3.6214 C 0 0 0 0 0 0 -2.7417 -0.0681 3.8319 C 0 0 0 0 0 0 -2.7611 0.8110 2.7306 C 0 0 0 0 0 0 -2.7719 -2.2960 4.6673 N 0 0 0 0 0 0 3.9172 1.8408 -1.5065 H 0 0 0 0 0 0 3.6721 3.0869 -0.2731 H 0 0 0 0 0 0 4.4844 1.5770 0.1465 H 0 0 0 0 0 0 1.1386 3.0886 -0.6897 H 0 0 0 0 0 0 1.0420 -2.5319 0.4442 H 0 0 0 0 0 0 2.2002 -2.0393 1.6879 H 0 0 0 0 0 0 0.4656 -1.9324 2.0057 H 0 0 0 0 0 0 -1.1773 2.9504 -0.4480 H 0 0 0 0 0 0 -2.9285 -1.4831 0.2004 H 0 0 0 0 0 0 -2.9029 -3.0442 2.1381 H 0 0 0 0 0 0 -2.6835 0.3379 4.8312 H 0 0 0 0 0 0 -2.7187 1.8801 2.8751 H 0 0 0 0 0 0 -2.8612 -1.9457 5.6104 H 0 0 0 0 0 0 -2.9580 -3.2813 4.5468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00056658 > -125.072 > 0.000156118 > 1 > ZINC00056658-61 $$$$ ZINC00056659 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.2537 1.4991 0.3998 C 0 0 0 0 0 0 -2.1692 1.8703 1.3741 C 0 0 0 0 0 0 -0.7589 1.8561 1.1710 C 0 0 0 0 0 0 -0.1020 2.2518 2.2463 N 0 0 0 0 0 0 -1.0748 2.5279 3.2102 O 0 0 0 0 0 0 -2.2946 2.2972 2.6667 C 0 0 0 0 0 0 -3.4162 2.5181 3.4449 N 0 0 0 0 0 0 -3.4173 3.0448 5.0784 S 0 0 0 0 0 0 -4.8139 3.4248 5.3361 O 0 0 0 0 0 0 -2.7640 1.9766 5.8481 O 0 0 0 0 0 0 -2.3984 4.5204 5.0729 C 0 0 0 0 0 0 -1.0707 4.4653 5.5392 C 0 0 0 0 0 0 -0.2761 5.6288 5.5206 C 0 0 0 0 0 0 -0.8138 6.8413 5.0416 C 0 0 0 0 0 0 -2.1455 6.8925 4.5801 C 0 0 0 0 0 0 -2.9400 5.7288 4.5948 C 0 0 0 0 0 0 -0.0591 7.9457 5.0255 N 0 0 0 0 0 0 0.0072 1.4700 -0.0591 C 0 0 0 0 0 0 -3.6256 0.4903 0.5803 H 0 0 0 0 0 0 -4.1068 2.1744 0.4678 H 0 0 0 0 0 0 -2.9050 1.5332 -0.6325 H 0 0 0 0 0 0 -4.3212 2.2769 3.0849 H 0 0 0 0 0 0 -0.6668 3.5291 5.8966 H 0 0 0 0 0 0 0.7435 5.5765 5.8737 H 0 0 0 0 0 0 -2.5672 7.8172 4.2141 H 0 0 0 0 0 0 -3.9620 5.7546 4.2469 H 0 0 0 0 0 0 -0.4063 8.8256 4.6720 H 0 0 0 0 0 0 0.9059 7.9325 5.3241 H 0 0 0 0 0 0 -0.3815 0.5465 -0.4874 H 0 0 0 0 0 0 1.0635 1.3121 0.1610 H 0 0 0 0 0 0 -0.0611 2.2480 -0.8188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00056659 > -45.6204 > 0.000112065 > 1 > ZINC00056659-62 $$$$ ZINC00057146 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0792 5.3848 0.0918 C 0 0 0 0 0 0 0.0221 3.9208 0.0560 N 0 0 0 0 0 0 -1.2391 3.2810 0.0813 C 0 0 0 0 0 0 -1.2769 1.9304 0.0460 C 0 0 0 0 0 0 -0.0712 1.1058 0.0043 C 0 0 0 0 0 0 -0.1562 -0.1274 0.0112 O 0 0 0 0 0 0 1.0960 1.8114 -0.0309 N 0 0 0 0 0 0 1.1801 3.1888 -0.0054 C 0 0 0 0 0 0 2.2754 3.7576 -0.0380 O 0 0 0 0 0 0 2.3685 1.0658 -0.0867 C 0 0 0 0 0 0 -2.6191 1.5516 0.0761 N 0 0 0 0 0 0 -3.2853 2.7226 0.1392 C 0 0 0 0 0 0 -2.5221 3.8168 0.1366 N 0 0 0 0 0 0 -3.2072 0.2191 0.0409 C 0 0 0 0 0 0 -3.3281 -0.4286 1.4351 C 0 0 1 0 0 0 -4.0172 0.1611 2.0434 H 0 0 0 0 0 0 -3.8302 -1.8778 1.3666 C 0 0 0 0 0 0 -3.7785 -2.3665 2.6849 O 0 0 0 0 0 0 -2.0774 -0.4589 2.1071 O 0 0 0 0 0 0 0.6547 5.7230 0.9545 H 0 0 0 0 0 0 0.5614 5.7692 -0.8079 H 0 0 0 0 0 0 -0.9080 5.8425 0.1572 H 0 0 0 0 0 0 2.9513 1.3717 -0.9572 H 0 0 0 0 0 0 2.9662 1.2750 0.8020 H 0 0 0 0 0 0 2.2596 -0.0177 -0.1489 H 0 0 0 0 0 0 -4.3641 2.7780 0.1788 H 0 0 0 0 0 0 -4.1968 0.2935 -0.4126 H 0 0 0 0 0 0 -2.6211 -0.4073 -0.6321 H 0 0 0 0 0 0 -4.8486 -1.9387 0.9802 H 0 0 0 0 0 0 -3.1916 -2.4904 0.7279 H 0 0 0 0 0 0 -3.0355 -1.9154 3.0781 H 0 0 0 0 0 0 -1.4073 -0.7417 1.4904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00057146 > 15_S_19_17_14_16 > 0.302406 > 0.000120214 > 1 > 15_S_19_17_14_16 > 15_S_19_17_14_16 > ZINC00057146-63 $$$$ ZINC00057146 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.1192 5.3600 0.1573 C 0 0 0 0 0 0 0.0256 3.8989 0.0491 N 0 0 0 0 0 0 -1.2332 3.2675 -0.0463 C 0 0 0 0 0 0 -1.3335 1.9333 -0.1593 C 0 0 0 0 0 0 -0.0997 1.0862 -0.1764 C 0 0 0 0 0 0 -0.1841 -0.1337 -0.3297 O 0 0 0 0 0 0 1.0697 1.7769 -0.0363 N 0 0 0 0 0 0 1.1686 3.1453 0.0761 C 0 0 0 0 0 0 2.2593 3.7023 0.1928 O 0 0 0 0 0 0 2.3361 1.0172 -0.0182 C 0 0 0 0 0 0 -2.6686 1.6097 -0.1648 N 0 0 0 0 0 0 -3.3820 2.7519 -0.0741 C 0 0 0 0 0 0 -3.2829 0.2695 -0.1404 C 0 0 0 0 0 0 -3.4459 -0.2696 1.3012 C 0 0 1 0 0 0 -4.4137 0.0401 1.7000 H 0 0 0 0 0 0 -3.3126 -1.7964 1.4232 C 0 0 0 0 0 0 -3.2596 -2.1063 2.8076 O 0 0 0 0 0 0 -2.4560 0.2492 2.1663 O 0 0 0 0 0 0 0.7944 5.7612 -0.6018 H 0 0 0 0 0 0 -0.8383 5.8634 0.0315 H 0 0 0 0 0 0 0.5184 5.6442 1.1331 H 0 0 0 0 0 0 2.9497 1.2812 -0.8813 H 0 0 0 0 0 0 2.9123 1.2502 0.8794 H 0 0 0 0 0 0 2.2180 -0.0676 -0.0325 H 0 0 0 0 0 0 -4.4587 2.8247 -0.0213 H 0 0 0 0 0 0 -4.2471 0.3040 -0.6503 H 0 0 0 0 0 0 -2.6569 -0.3972 -0.7345 H 0 0 0 0 0 0 -4.1552 -2.3035 0.9498 H 0 0 0 0 0 0 -2.3995 -2.1520 0.9407 H 0 0 0 0 0 0 -3.2139 -3.0485 2.9116 H 0 0 0 0 0 0 -2.4439 -0.4027 2.8697 H 0 0 0 0 0 0 -2.5056 3.7775 -0.0043 N 0 3 0 0 0 0 -2.7589 4.7527 0.1049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 12 32 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00057146 > 14_S_18_16_13_15 > 30.5172 > 0.00014619 > 1 > 14_S_18_16_13_15 > 14_S_18_16_13_15 > ZINC00057146-64 $$$$ ZINC00057160 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.7615 2.3833 -1.3717 C 0 0 0 0 0 0 1.2266 1.8625 -0.0331 C 0 0 0 0 0 0 2.0717 0.8693 0.4333 O 0 0 0 0 0 0 1.5129 -0.3663 0.0326 C 0 0 1 0 0 0 1.9202 -0.6748 -0.9311 H 0 0 0 0 0 0 1.6446 -1.4225 1.1477 C 0 0 1 0 0 0 2.2772 -1.0325 1.9472 H 0 0 0 0 0 0 0.3171 -1.6173 1.6324 O 0 0 0 0 0 0 -0.4255 -0.4825 1.3385 C 0 0 1 0 0 0 -0.3137 0.2839 2.1088 H 0 0 0 0 0 0 0.0384 -0.0537 -0.0504 C 0 0 1 0 0 0 -0.4709 -0.6298 -0.8239 H 0 0 0 0 0 0 -0.0398 1.3456 -0.2368 O 0 0 0 0 0 0 -1.8635 -0.8527 1.3280 N 0 0 0 0 0 0 -2.4415 -2.1024 1.2588 C 0 0 0 0 0 0 -3.7503 -2.1142 1.2474 N 0 0 0 0 0 0 -4.0872 -0.7688 1.3381 C 0 0 0 0 0 0 -2.9151 0.0298 1.3963 C 0 0 0 0 0 0 -2.8688 1.3879 1.4985 N 0 0 0 0 0 0 -4.0965 1.9167 1.5303 C 0 0 0 0 0 0 -5.2783 1.2903 1.4809 N 0 0 0 0 0 0 -5.3086 -0.0553 1.3860 C 0 0 0 0 0 0 -6.5007 -0.6554 1.3428 N 0 0 0 0 0 0 2.1802 -2.7719 0.6416 C 0 0 0 0 0 0 2.5775 -3.5746 1.7360 O 0 0 0 0 0 0 1.1352 2.9558 1.0324 C 0 0 0 0 0 0 1.1103 3.1727 -1.7481 H 0 0 0 0 0 0 2.7662 2.7856 -1.2401 H 0 0 0 0 0 0 1.7958 1.5796 -2.1067 H 0 0 0 0 0 0 -1.8539 -3.0102 1.2167 H 0 0 0 0 0 0 -4.1408 2.9944 1.6055 H 0 0 0 0 0 0 -7.3395 -0.1012 1.3859 H 0 0 0 0 0 0 -6.5228 -1.6625 1.2808 H 0 0 0 0 0 0 1.4318 -3.2885 0.0391 H 0 0 0 0 0 0 3.0556 -2.6141 0.0099 H 0 0 0 0 0 0 2.8428 -4.4255 1.4209 H 0 0 0 0 0 0 0.7503 2.5407 1.9636 H 0 0 0 0 0 0 2.1215 3.3817 1.2170 H 0 0 0 0 0 0 0.4620 3.7454 0.6979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC00057160 > 4_S_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 1.24679 > 4.98474e-05 > 1 > 4_S_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 4_S_3_11_6_5 > 6_S_8_4_24_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > ZINC00057160-65 $$$$ ZINC00057187 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.5717 -2.0382 -0.5389 C 0 0 0 0 0 0 -0.4856 -0.5652 -0.9024 C 0 0 0 0 0 0 -0.3778 -0.1935 -2.0696 O 0 0 0 0 0 0 -0.5301 0.2341 0.1711 O 0 0 0 0 0 0 -0.4829 1.6474 0.0083 C 0 0 1 0 0 0 -0.9281 1.9697 -0.9348 H 0 0 0 0 0 0 -1.2231 2.3108 1.1558 C 0 0 0 0 0 0 -0.4871 3.6525 1.3151 C 0 0 2 0 0 0 -1.0965 4.5293 1.0816 H 0 0 0 0 0 0 0.6239 3.5948 0.4707 O 0 0 0 0 0 0 0.9220 2.2378 0.1602 C 0 0 2 0 0 0 1.4296 1.7619 1.0017 H 0 0 0 0 0 0 1.7926 2.1961 -1.1051 C 0 0 0 0 0 0 3.1299 2.5192 -0.7695 O 0 0 0 0 0 0 -0.0211 3.8522 2.7408 N 0 0 0 0 0 0 1.3208 3.8677 3.1003 C 0 0 0 0 0 0 1.7203 4.0761 4.3744 C 0 0 0 0 0 0 0.6794 4.3001 5.3505 C 0 0 0 0 0 0 -0.5872 4.3056 5.0016 N 0 0 0 0 0 0 -1.0077 4.1005 3.7169 C 0 0 0 0 0 0 -2.1992 4.1293 3.4202 O 0 0 0 0 0 0 0.9642 4.5140 6.6401 N 0 0 0 0 0 0 0.2745 -2.3224 0.0858 H 0 0 0 0 0 0 -1.4930 -2.2381 0.0076 H 0 0 0 0 0 0 -0.5615 -2.6517 -1.4397 H 0 0 0 0 0 0 -2.2816 2.4698 0.9505 H 0 0 0 0 0 0 -1.1292 1.7265 2.0725 H 0 0 0 0 0 0 1.7943 1.1954 -1.5364 H 0 0 0 0 0 0 1.4087 2.8767 -1.8662 H 0 0 0 0 0 0 3.6371 2.5765 -1.5655 H 0 0 0 0 0 0 2.0929 3.7113 2.3616 H 0 0 0 0 0 0 2.7742 4.0698 4.6109 H 0 0 0 0 0 0 1.9127 4.5305 6.9774 H 0 0 0 0 0 0 0.1873 4.6680 7.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00057187 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > -24.4632 > 6.99832e-05 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > ZINC00057187-66 $$$$ ZINC00057191 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6088 3.7425 5.0366 C 0 0 0 0 0 0 0.2183 2.7266 4.2664 C 0 0 0 0 0 0 1.2415 2.2351 4.7393 O 0 0 0 0 0 0 -0.2897 2.4587 3.0567 O 0 0 0 0 0 0 0.3553 1.5164 2.2073 C 0 0 1 0 0 0 0.8660 0.7342 2.7721 H 0 0 0 0 0 0 -0.6771 0.8721 1.2958 C 0 0 0 0 0 0 0.1157 0.6052 0.0078 C 0 0 2 0 0 0 0.1505 -0.4424 -0.2977 H 0 0 0 0 0 0 1.3858 1.1434 0.2030 O 0 0 0 0 0 0 1.3187 2.1556 1.2011 C 0 0 2 0 0 0 0.8715 3.0627 0.7889 H 0 0 0 0 0 0 2.7353 2.4307 1.7279 C 0 0 0 0 0 0 3.4337 3.2321 0.7927 O 0 0 0 0 0 0 -0.5105 1.3148 -1.1446 N 0 0 0 0 0 0 -0.0010 2.3290 -1.9326 C 0 0 0 0 0 0 -0.7876 2.7398 -2.8951 N 0 0 0 0 0 0 -1.9058 1.9253 -2.7719 C 0 0 0 0 0 0 -1.7404 1.0238 -1.6886 C 0 0 0 0 0 0 -2.6317 0.0748 -1.2831 N 0 0 0 0 0 0 -3.7316 0.0848 -2.0445 C 0 0 0 0 0 0 -4.0210 0.8746 -3.0854 N 0 0 0 0 0 0 -3.1273 1.8069 -3.4766 C 0 0 0 0 0 0 -3.4394 2.5788 -4.5205 N 0 0 0 0 0 0 -1.6260 3.3760 5.1715 H 0 0 0 0 0 0 -0.1704 3.9217 6.0182 H 0 0 0 0 0 0 -0.6461 4.6869 4.4944 H 0 0 0 0 0 0 -1.5090 1.5480 1.0912 H 0 0 0 0 0 0 -1.0761 -0.0567 1.7030 H 0 0 0 0 0 0 2.6947 2.9793 2.6687 H 0 0 0 0 0 0 3.2710 1.4995 1.9171 H 0 0 0 0 0 0 4.3250 3.3410 1.0896 H 0 0 0 0 0 0 0.9805 2.7578 -1.7673 H 0 0 0 0 0 0 -4.4902 -0.6414 -1.7862 H 0 0 0 0 0 0 -4.3200 2.4520 -4.9906 H 0 0 0 0 0 0 -2.7674 3.2725 -4.8143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00057191 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > -4.59627 > 4.80035e-05 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_R_10_5_13_12 > ZINC00057191-67 $$$$ ZINC00057296 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.3064 3.3887 -5.5719 C 0 0 0 0 0 0 2.3134 2.3169 -5.6096 N 0 0 0 0 0 0 2.2373 1.5783 -6.8656 C 0 0 0 0 0 0 1.5468 2.0198 -4.5268 C 0 0 0 0 0 0 0.4580 1.0659 -4.6025 C 0 0 0 0 0 0 -0.2381 0.8345 -3.4687 C 0 0 0 0 0 0 0.0633 1.4490 -2.2637 N 0 0 0 0 0 0 1.0995 2.4100 -2.2290 C 0 0 0 0 0 0 1.3851 3.0338 -1.2141 O 0 0 0 0 0 0 1.8013 2.6193 -3.3804 N 0 0 0 0 0 0 -0.8237 1.1834 -1.0597 C 0 0 1 0 0 0 -1.4828 0.3681 -1.3567 H 0 0 0 0 0 0 -0.0912 0.8396 0.2510 C 0 0 0 0 0 0 -0.9293 1.5989 1.2622 C 0 0 2 0 0 0 -1.8097 1.0065 1.5165 H 0 0 0 0 0 0 -1.3518 2.8427 0.4669 C 0 0 1 0 0 0 -0.5239 3.5505 0.4057 H 0 0 0 0 0 0 -1.6278 2.2984 -0.8239 O 0 0 0 0 0 0 -2.6124 3.5217 1.0289 C 0 0 0 0 0 0 -2.8345 4.7755 0.4098 O 0 0 0 0 0 0 -0.2062 1.8972 2.4437 O 0 0 0 0 0 0 4.1539 3.0917 -4.9531 H 0 0 0 0 0 0 3.6785 3.6507 -6.5621 H 0 0 0 0 0 0 2.8753 4.2907 -5.1346 H 0 0 0 0 0 0 2.2876 0.5044 -6.6828 H 0 0 0 0 0 0 1.3019 1.8006 -7.3801 H 0 0 0 0 0 0 3.0576 1.8292 -7.5386 H 0 0 0 0 0 0 0.1732 0.5423 -5.5023 H 0 0 0 0 0 0 -1.0609 0.1375 -3.5257 H 0 0 0 0 0 0 -0.0839 -0.2374 0.4157 H 0 0 0 0 0 0 0.9389 1.1888 0.2465 H 0 0 0 0 0 0 -3.4873 2.8824 0.9097 H 0 0 0 0 0 0 -2.4801 3.6944 2.0981 H 0 0 0 0 0 0 -3.5604 5.2058 0.8330 H 0 0 0 0 0 0 0.2915 1.1394 2.7102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00057296 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 9.69436 > 8.86951e-05 > 1 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_R_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC00057296-68 $$$$ ZINC00057302 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.2128 4.4034 5.5053 C 0 0 0 0 0 0 -0.4070 4.0907 4.0558 C 0 0 0 0 0 0 0.4142 4.3483 2.9858 C 0 0 0 0 0 0 -0.1771 3.8855 1.8419 O 0 0 0 0 0 0 -1.3448 3.3476 2.2781 C 0 0 0 0 0 0 -1.5416 3.4413 3.5886 N 0 0 0 0 0 0 -2.1691 2.7744 1.3332 N 0 0 0 0 0 0 -1.6700 2.3602 -0.2569 S 0 0 0 0 0 0 -1.5154 3.6285 -0.9847 O 0 0 0 0 0 0 -2.6377 1.3440 -0.6958 O 0 0 0 0 0 0 -0.0720 1.5786 -0.0297 C 0 0 0 0 0 0 1.1055 2.2602 -0.3939 C 0 0 0 0 0 0 2.3575 1.6466 -0.1917 C 0 0 0 0 0 0 2.4255 0.3546 0.3694 C 0 0 0 0 0 0 1.2434 -0.3252 0.7291 C 0 0 0 0 0 0 -0.0095 0.2877 0.5286 C 0 0 0 0 0 0 3.6146 -0.2270 0.5622 N 0 0 0 0 0 0 1.7478 5.0012 2.8542 C 0 0 0 0 0 0 0.6032 3.8165 5.9267 H 0 0 0 0 0 0 0.0250 5.4570 5.6511 H 0 0 0 0 0 0 -1.1103 4.1853 6.0845 H 0 0 0 0 0 0 -3.0323 2.3806 1.6599 H 0 0 0 0 0 0 1.0404 3.2528 -0.8154 H 0 0 0 0 0 0 3.2568 2.1775 -0.4681 H 0 0 0 0 0 0 1.2852 -1.3151 1.1600 H 0 0 0 0 0 0 -0.9226 -0.2221 0.7983 H 0 0 0 0 0 0 3.6818 -1.1955 0.8413 H 0 0 0 0 0 0 4.4608 0.1823 0.1923 H 0 0 0 0 0 0 2.4069 4.4082 2.2196 H 0 0 0 0 0 0 1.6494 5.9911 2.4085 H 0 0 0 0 0 0 2.2276 5.1133 3.8265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00057302 > -46.5397 > 0.000137188 > 1 > ZINC00057302-69 $$$$ ZINC00057366 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.5256 -1.1657 1.2184 C 0 0 0 0 0 0 -4.2551 -0.6303 1.8800 C 0 0 0 0 0 0 -3.5819 -1.6945 2.4612 O 0 0 0 0 0 0 -2.2540 -1.6691 1.9679 C 0 0 1 0 0 0 -1.5103 -1.7708 2.7590 H 0 0 0 0 0 0 -2.0277 -2.6781 0.8385 C 0 0 1 0 0 0 -2.9393 -2.7834 0.2470 H 0 0 0 0 0 0 -1.0326 -2.0444 0.0471 O 0 0 0 0 0 0 -1.2733 -0.6680 0.0233 C 0 0 1 0 0 0 -1.7401 -0.3684 -0.9187 H 0 0 0 0 0 0 -2.1295 -0.3428 1.2605 C 0 0 1 0 0 0 -1.7050 0.4395 1.8915 H 0 0 0 0 0 0 -3.4659 -0.0598 0.8997 O 0 0 0 0 0 0 0.0537 0.0550 0.0727 N 0 0 0 0 0 0 1.2595 -0.6029 0.2746 C 0 0 0 0 0 0 2.4406 0.0540 0.2961 C 0 0 0 0 0 0 2.3893 1.4834 0.0946 C 0 0 0 0 0 0 1.2453 2.0989 -0.0999 N 0 0 0 0 0 0 0.0427 1.4490 -0.1308 C 0 0 0 0 0 0 -1.0063 2.0554 -0.3222 O 0 0 0 0 0 0 3.4984 2.2314 0.0975 N 0 0 0 0 0 0 -1.5288 -4.0435 1.3307 C 0 0 0 0 0 0 -1.6390 -5.0017 0.2955 O 0 0 0 0 0 0 -4.5490 0.4167 2.9618 C 0 0 0 0 0 0 -6.1656 -1.6367 1.9645 H 0 0 0 0 0 0 -6.0711 -0.3489 0.7452 H 0 0 0 0 0 0 -5.2684 -1.9030 0.4580 H 0 0 0 0 0 0 1.2858 -1.6723 0.4206 H 0 0 0 0 0 0 3.3559 -0.4963 0.4570 H 0 0 0 0 0 0 4.4120 1.8270 0.2222 H 0 0 0 0 0 0 3.3861 3.2226 -0.0565 H 0 0 0 0 0 0 -0.4996 -3.9787 1.6859 H 0 0 0 0 0 0 -2.1427 -4.3783 2.1683 H 0 0 0 0 0 0 -1.3126 -5.8328 0.6053 H 0 0 0 0 0 0 -3.6234 0.7619 3.4219 H 0 0 0 0 0 0 -5.0607 1.2721 2.5201 H 0 0 0 0 0 0 -5.1837 -0.0160 3.7352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00057366 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > -19.6372 > 5.64132e-05 > 1 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > ZINC00057366-70 $$$$ ZINC00057394 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8681 7.5666 -1.6473 C 0 0 0 0 0 0 3.0525 6.2836 -0.8679 C 0 0 0 0 0 0 2.1750 5.1861 -0.9873 C 0 0 0 0 0 0 2.5028 4.0591 -0.1864 C 0 0 0 0 0 0 3.5551 3.9526 0.6730 N 0 0 0 0 0 0 4.2927 5.0645 0.6675 C 0 0 0 0 0 0 4.1069 6.1900 -0.0278 N 0 0 0 0 0 0 1.5241 3.1261 -0.4541 N 0 0 0 0 0 0 0.7236 3.7160 -1.3625 C 0 0 0 0 0 0 1.0290 4.9618 -1.7348 N 0 0 0 0 0 0 1.4468 1.7525 0.1104 C 0 0 2 0 0 0 1.8544 1.8336 1.1205 H 0 0 0 0 0 0 2.1995 0.7341 -0.7732 C 0 0 1 0 0 0 2.9743 0.2609 -0.1676 H 0 0 0 0 0 0 1.0997 -0.2545 -1.1664 C 0 0 1 0 0 0 1.4706 -1.2808 -1.1615 H 0 0 0 0 0 0 0.0361 -0.0344 -0.0782 C 0 0 1 0 0 0 0.3640 -0.5427 0.8314 H 0 0 0 0 0 0 0.1066 1.3693 0.1293 O 0 0 0 0 0 0 -1.3991 -0.4590 -0.4352 C 0 0 0 0 0 0 -2.1439 -0.6811 0.7463 O 0 0 0 0 0 0 0.6100 0.0527 -2.4781 O 0 0 0 0 0 0 2.7466 1.2610 -1.9656 O 0 0 0 0 0 0 3.3661 7.4899 -2.6133 H 0 0 0 0 0 0 1.8086 7.7563 -1.8209 H 0 0 0 0 0 0 3.2852 8.4154 -1.1056 H 0 0 0 0 0 0 5.1535 5.0569 1.3207 H 0 0 0 0 0 0 -0.1303 3.1955 -1.7730 H 0 0 0 0 0 0 -1.8802 0.2969 -1.0578 H 0 0 0 0 0 0 -1.3907 -1.3913 -1.0005 H 0 0 0 0 0 0 -3.0662 -0.6754 0.5371 H 0 0 0 0 0 0 0.0703 -0.6639 -2.7789 H 0 0 0 0 0 0 2.0393 1.1161 -2.5930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00057394 > 11_S_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > -4.56273 > 9.6538e-05 > 1 > 11_S_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_8_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00057394-71 $$$$ ZINC00057398 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.2076 1.0652 0.1618 C 0 0 0 0 0 0 -0.5844 1.5993 1.3441 C 0 0 0 0 0 0 0.0134 1.9258 2.5060 C 0 0 0 0 0 0 -0.7381 2.4477 3.6704 C 0 0 0 0 0 0 -0.1821 2.7427 4.7252 O 0 0 0 0 0 0 -2.0888 2.5832 3.5035 O 0 0 0 0 0 0 -2.7400 2.2605 2.3322 C 0 0 0 0 0 0 -2.0405 1.7618 1.2114 C 0 0 0 0 0 0 -2.7526 1.4432 0.0348 C 0 0 0 0 0 0 -4.1481 1.6229 -0.0247 C 0 0 0 0 0 0 -4.8564 2.1273 1.0940 C 0 0 0 0 0 0 -4.1362 2.4369 2.2647 C 0 0 0 0 0 0 -6.2196 2.3379 1.1320 O 0 0 0 0 0 0 -6.9570 2.1834 -0.0419 C 0 0 2 0 0 0 -6.4914 2.7435 -0.8570 H 0 0 0 0 0 0 -8.3707 2.7432 0.2563 C 0 0 2 0 0 0 -8.7595 2.2633 1.1562 H 0 0 0 0 0 0 -9.2859 2.4606 -0.9534 C 0 0 1 0 0 0 -8.9680 3.0553 -1.8122 H 0 0 0 0 0 0 -9.2560 0.9714 -1.3053 C 0 0 2 0 0 0 -9.6675 0.3825 -0.4825 H 0 0 0 0 0 0 -7.8013 0.5501 -1.5505 C 0 0 0 0 0 0 -7.0494 0.8253 -0.3757 O 0 0 0 0 0 0 -10.0489 0.7690 -2.4628 O 0 0 0 0 0 0 -10.6398 2.7456 -0.6624 O 0 0 0 0 0 0 -8.3025 4.1461 0.4290 O 0 0 0 0 0 0 -0.1390 0.0683 -0.1125 H 0 0 0 0 0 0 1.2708 0.9953 0.3941 H 0 0 0 0 0 0 0.0983 1.7231 -0.7010 H 0 0 0 0 0 0 1.0805 1.8150 2.6269 H 0 0 0 0 0 0 -2.2414 1.0547 -0.8329 H 0 0 0 0 0 0 -4.6535 1.3534 -0.9394 H 0 0 0 0 0 0 -4.6634 2.8170 3.1274 H 0 0 0 0 0 0 -7.3713 1.0727 -2.4070 H 0 0 0 0 0 0 -7.7437 -0.5178 -1.7622 H 0 0 0 0 0 0 -10.1158 -0.1614 -2.6223 H 0 0 0 0 0 0 -11.1248 2.3991 -1.4006 H 0 0 0 0 0 0 -7.8153 4.3062 1.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC00057398 > 14_R_13_23_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_24_18_22_21 > 39.2106 > 0.000147054 > 1 > 14_R_13_23_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_24_18_22_21 > 14_R_13_23_16_15 > 16_S_26_14_18_17 > 18_R_25_16_20_19 > 20_S_24_18_22_21 > ZINC00057398-72 $$$$ ZINC00057494 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.3409 4.3491 2.5212 C 0 0 0 0 0 0 0.8859 4.1772 2.8953 C 0 0 0 0 0 0 0.3763 4.6224 4.1223 C 0 0 0 0 0 0 -0.9888 4.3936 4.3425 C 0 0 0 0 0 0 -1.7576 3.7762 3.4304 N 0 0 0 0 0 0 -1.1742 3.4048 2.2980 C 0 0 0 0 0 0 0.1046 3.5717 1.9898 N 0 0 0 0 0 0 -2.0035 2.7623 1.4183 N 0 0 0 0 0 0 -1.6915 2.1883 -0.1776 S 0 0 0 0 0 0 -1.6624 3.3727 -1.0506 O 0 0 0 0 0 0 -2.6865 1.1255 -0.3922 O 0 0 0 0 0 0 -0.0643 1.4382 -0.0980 C 0 0 0 0 0 0 1.0348 2.0706 -0.7112 C 0 0 0 0 0 0 2.3130 1.4835 -0.6287 C 0 0 0 0 0 0 2.4848 0.2666 0.0630 C 0 0 0 0 0 0 1.3804 -0.3654 0.6714 C 0 0 0 0 0 0 0.1014 0.2208 0.5894 C 0 0 0 0 0 0 3.6994 -0.2892 0.1431 N 0 0 0 0 0 0 -1.6657 4.8190 5.6264 C 0 0 0 0 0 0 2.7211 3.4422 2.0495 H 0 0 0 0 0 0 2.4507 5.1738 1.8173 H 0 0 0 0 0 0 2.9513 4.5579 3.3993 H 0 0 0 0 0 0 0.9994 5.1130 4.8561 H 0 0 0 0 0 0 -2.9526 2.6977 1.7323 H 0 0 0 0 0 0 0.8904 3.0089 -1.2259 H 0 0 0 0 0 0 3.1520 1.9789 -1.0947 H 0 0 0 0 0 0 1.5014 -1.2967 1.2051 H 0 0 0 0 0 0 -0.7538 -0.2495 1.0514 H 0 0 0 0 0 0 3.8078 -1.2325 0.4871 H 0 0 0 0 0 0 4.4569 0.0533 -0.4303 H 0 0 0 0 0 0 -1.6155 4.0148 6.3600 H 0 0 0 0 0 0 -1.1834 5.7020 6.0450 H 0 0 0 0 0 0 -2.7148 5.0579 5.4493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00057494 > -129.819 > 0.000170587 > 1 > ZINC00057494-73 $$$$ ZINC00058676 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.2306 4.1811 -3.1686 C 0 0 0 0 0 0 -0.0941 5.0945 -2.7381 C 0 0 0 0 0 0 -0.0831 6.4331 -3.1801 C 0 0 0 0 0 0 0.9542 7.3014 -2.7930 C 0 0 0 0 0 0 1.9973 6.8433 -1.9576 C 0 0 0 0 0 0 1.9819 5.5002 -1.5202 C 0 0 0 0 0 0 0.9443 4.6200 -1.9012 C 0 0 0 0 0 0 0.9156 3.3363 -1.4886 N 0 0 0 0 0 0 1.6932 2.8018 -0.3967 C 0 0 2 0 0 0 2.7521 2.9189 -0.6374 H 0 0 0 0 0 0 1.3238 1.2992 -0.2829 C 0 0 1 0 0 0 1.7422 0.7818 -1.1484 H 0 0 0 0 0 0 1.9077 0.6844 0.9977 C 0 0 1 0 0 0 2.9891 0.5779 0.8917 H 0 0 0 0 0 0 1.5897 1.5497 2.2169 C 0 0 2 0 0 0 0.5117 1.5811 2.3901 H 0 0 0 0 0 0 2.0920 2.9737 1.9482 C 0 0 0 0 0 0 1.4131 3.4681 0.8016 O 0 0 0 0 0 0 2.2243 0.9661 3.3415 O 0 0 0 0 0 0 1.3240 -0.5864 1.2264 O 0 0 0 0 0 0 -0.0744 1.0804 -0.3047 O 0 0 0 0 0 0 3.0859 7.7510 -1.5465 N 0 3 0 0 0 0 3.0455 8.9152 -1.9323 O 0 0 0 0 0 0 3.9839 7.3013 -0.8409 O 0 5 0 0 0 0 -1.7847 3.8296 -2.2975 H 0 0 0 0 0 0 -1.9308 4.6942 -3.8277 H 0 0 0 0 0 0 -0.8398 3.3146 -3.7030 H 0 0 0 0 0 0 -0.8727 6.8032 -3.8180 H 0 0 0 0 0 0 0.9471 8.3253 -3.1389 H 0 0 0 0 0 0 2.7770 5.1580 -0.8762 H 0 0 0 0 0 0 0.0333 2.8417 -1.5790 H 0 0 0 0 0 0 1.8683 3.6240 2.7940 H 0 0 0 0 0 0 3.1721 3.0010 1.7935 H 0 0 0 0 0 0 2.0058 1.4830 4.1039 H 0 0 0 0 0 0 1.5751 -0.8034 2.1180 H 0 0 0 0 0 0 -0.1652 0.2294 0.1148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00058676 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 3.30999 > 0.000109102 > 1 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC00058676-74 $$$$ ZINC00059323 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.4098 0.3557 -7.9795 C 0 0 0 0 0 0 -1.6920 0.8894 -6.7491 C 0 0 0 0 0 0 -1.2750 -0.0364 -5.7693 C 0 0 0 0 0 0 -0.5830 0.3919 -4.6228 C 0 0 0 0 0 0 -0.2920 1.7602 -4.4355 C 0 0 0 0 0 0 -0.7149 2.6851 -5.4088 C 0 0 0 0 0 0 -1.4184 2.2745 -6.5643 C 0 0 0 0 0 0 -1.8328 3.3097 -7.5336 N 0 3 0 0 0 0 -1.0879 4.2727 -7.6875 O 0 0 0 0 0 0 -2.9050 3.1832 -8.1154 O 0 5 0 0 0 0 0.3744 2.2225 -3.3565 N 0 0 0 0 0 0 0.8121 1.3854 -2.2569 C 0 0 1 0 0 0 1.3908 0.5492 -2.6571 H 0 0 0 0 0 0 1.6287 2.1822 -1.2551 C 0 0 0 0 0 0 1.5898 1.2585 -0.0483 C 0 0 2 0 0 0 2.4322 0.5662 -0.0913 H 0 0 0 0 0 0 0.2763 0.4546 -0.2401 C 0 0 2 0 0 0 0.5269 -0.6053 -0.3126 H 0 0 0 0 0 0 -0.2357 0.9018 -1.4975 O 0 0 0 0 0 0 -0.8122 0.6661 0.8292 C 0 0 0 0 0 0 -1.7821 -0.3655 0.7563 O 0 0 0 0 0 0 1.6799 2.0140 1.1488 O 0 0 0 0 0 0 -3.4713 0.6023 -7.9381 H 0 0 0 0 0 0 -1.9900 0.7812 -8.8916 H 0 0 0 0 0 0 -2.3223 -0.7285 -8.0541 H 0 0 0 0 0 0 -1.4843 -1.0897 -5.8882 H 0 0 0 0 0 0 -0.2952 -0.3466 -3.8890 H 0 0 0 0 0 0 -0.5031 3.7363 -5.2783 H 0 0 0 0 0 0 0.2605 3.2020 -3.1408 H 0 0 0 0 0 0 1.1152 3.1220 -1.0439 H 0 0 0 0 0 0 2.6323 2.3867 -1.6295 H 0 0 0 0 0 0 -0.3774 0.6302 1.8286 H 0 0 0 0 0 0 -1.2766 1.6461 0.7139 H 0 0 0 0 0 0 -2.5173 -0.1234 1.2976 H 0 0 0 0 0 0 2.5206 2.4462 1.1753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00059323 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_R_19_15_20_18 > 37.1023 > 6.20531e-05 > 1 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_R_19_15_20_18 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_R_19_15_20_18 > ZINC00059323-75 $$$$ ZINC00060875 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 1.6888 1.7166 0.0791 C 0 0 0 0 0 0 0.1903 1.3769 0.0824 C 0 0 0 0 0 0 -0.0497 -0.0698 -0.0451 N 0 0 0 0 0 0 0.1598 -0.8985 1.1527 C 0 0 0 0 0 0 -1.1554 -1.0597 1.9230 C 0 0 0 0 0 0 -0.2603 -0.8071 -1.6024 S 0 0 0 0 0 0 -0.8072 -2.1533 -1.3786 O 0 0 0 0 0 0 -0.9664 0.1604 -2.4557 O 0 0 0 0 0 0 1.4200 -0.9791 -2.2049 C 0 0 0 0 0 0 1.8793 -0.1541 -3.2501 C 0 0 0 0 0 0 3.2070 -0.2783 -3.7048 C 0 0 0 0 0 0 4.0672 -1.2297 -3.1186 C 0 0 0 0 0 0 3.6016 -2.0738 -2.0812 C 0 0 0 0 0 0 2.2731 -1.9353 -1.6232 C 0 0 0 0 0 0 4.5048 -3.0762 -1.4265 C 0 0 0 0 0 0 4.3939 -3.3449 -0.2311 O 0 0 0 0 0 0 5.3801 -3.6891 -2.2342 N 0 0 0 0 0 0 6.2571 -4.6504 -1.7334 N 0 0 0 0 0 0 2.2197 1.2325 0.8982 H 0 0 0 0 0 0 2.1672 1.4176 -0.8523 H 0 0 0 0 0 0 1.8354 2.7914 0.1871 H 0 0 0 0 0 0 -0.3126 1.9007 -0.7318 H 0 0 0 0 0 0 -0.2727 1.7366 1.0018 H 0 0 0 0 0 0 0.5302 -1.8812 0.8613 H 0 0 0 0 0 0 0.9224 -0.4586 1.7949 H 0 0 0 0 0 0 -1.9167 -1.5303 1.2994 H 0 0 0 0 0 0 -1.0161 -1.6863 2.8040 H 0 0 0 0 0 0 -1.5438 -0.0972 2.2559 H 0 0 0 0 0 0 1.2128 0.5746 -3.6890 H 0 0 0 0 0 0 3.5657 0.3625 -4.4980 H 0 0 0 0 0 0 5.0893 -1.2942 -3.4649 H 0 0 0 0 0 0 1.9006 -2.5638 -0.8274 H 0 0 0 0 0 0 5.4054 -3.4703 -3.2191 H 0 0 0 0 0 0 6.3733 -4.4718 -0.7348 H 0 0 0 0 0 0 5.8254 -5.5691 -1.8186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00060875 > -0.169224 > 6.58595e-05 > 1 > ZINC00060875-76 $$$$ ZINC00062838 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.3618 -4.8363 -1.2859 C 0 0 0 0 0 0 0.3657 -3.6784 -1.4121 C 0 0 0 0 0 0 -0.2417 -3.2749 -0.0613 C 0 0 0 0 0 0 -1.2361 -2.1561 -0.1788 C 0 0 0 0 0 0 -1.0799 -0.7904 -0.1701 C 0 0 0 0 0 0 -2.3436 -0.2083 -0.3055 N 0 0 0 0 0 0 -3.2386 -1.1332 -0.4119 N 0 0 0 0 0 0 -2.6080 -2.3291 -0.3338 N 0 0 0 0 0 0 -3.3590 -3.5291 -0.4298 C 0 0 0 0 0 0 -4.6752 -3.6990 0.1075 C 0 0 0 0 0 0 -5.1147 -4.9041 -0.1385 N 0 0 0 0 0 0 -4.0716 -5.5262 -0.8420 O 0 0 0 0 0 0 -2.9887 -4.6472 -1.0076 N 0 0 0 0 0 0 -5.4579 -2.7830 0.8271 N 0 0 0 0 0 0 0.1767 -0.0436 -0.0477 C 0 0 0 0 0 0 1.2942 -0.5548 0.0526 O 0 0 0 0 0 0 -0.0090 1.2913 -0.0550 O 0 0 0 0 0 0 1.1070 2.1567 0.0507 C 0 0 0 0 0 0 0.6222 3.6085 0.0142 C 0 0 0 0 0 0 2.1919 -4.5727 -0.6297 H 0 0 0 0 0 0 0.8818 -5.7277 -0.8807 H 0 0 0 0 0 0 1.7786 -5.0978 -2.2588 H 0 0 0 0 0 0 -0.4274 -3.9626 -2.1046 H 0 0 0 0 0 0 0.8687 -2.8186 -1.8570 H 0 0 0 0 0 0 0.5565 -2.9847 0.6226 H 0 0 0 0 0 0 -0.7080 -4.1423 0.4064 H 0 0 0 0 0 0 -5.1534 -1.8329 0.9856 H 0 0 0 0 0 0 -6.3921 -3.0290 1.1172 H 0 0 0 0 0 0 1.6409 1.9612 0.9819 H 0 0 0 0 0 0 1.7997 1.9703 -0.7714 H 0 0 0 0 0 0 0.0979 3.8223 -0.9175 H 0 0 0 0 0 0 -0.0612 3.8136 0.8385 H 0 0 0 0 0 0 1.4607 4.3002 0.0935 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00062838 > 27.5834 > 4.76063e-05 > 1 > ZINC00062838-77 $$$$ ZINC00068426 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 5.6647 3.4093 1.1640 C 0 0 0 0 0 0 4.4341 3.9618 1.7264 N 0 0 0 0 0 0 4.6056 5.2550 2.3851 C 0 0 0 0 0 0 3.2339 3.3334 1.6344 C 0 0 0 0 0 0 3.0405 2.2616 0.7306 C 0 0 0 0 0 0 1.7946 1.6118 0.6322 C 0 0 0 0 0 0 0.7090 2.0253 1.4286 C 0 0 0 0 0 0 0.8961 3.0822 2.3454 C 0 0 0 0 0 0 2.1424 3.7305 2.4429 C 0 0 0 0 0 0 -0.5846 1.3280 1.3065 C 0 0 0 0 0 0 -1.7353 1.8906 1.1558 N 0 0 0 0 0 0 -1.8118 3.2337 0.9771 N 0 0 0 0 0 0 -2.9603 3.9022 0.7943 C 0 0 0 0 0 0 -4.0699 3.3698 0.7822 O 0 0 0 0 0 0 -2.8543 5.4028 0.5565 C 0 0 0 0 0 0 -2.5810 5.6636 -0.8410 N 0 0 0 0 0 0 -3.2889 5.4119 -1.9493 C 0 0 0 0 0 0 -2.6610 5.8359 -3.0302 N 0 0 0 0 0 0 -1.4895 6.3780 -2.5280 N 0 0 0 0 0 0 -1.4374 6.2803 -1.2287 N 0 0 0 0 0 0 -4.5168 4.7796 -1.9242 N 0 0 0 0 0 0 5.6896 3.5551 0.0833 H 0 0 0 0 0 0 6.5545 3.8778 1.5865 H 0 0 0 0 0 0 5.7410 2.3408 1.3699 H 0 0 0 0 0 0 4.6155 5.1333 3.4690 H 0 0 0 0 0 0 5.5368 5.7426 2.0935 H 0 0 0 0 0 0 3.7955 5.9363 2.1213 H 0 0 0 0 0 0 3.8404 1.9262 0.0884 H 0 0 0 0 0 0 1.6762 0.8002 -0.0714 H 0 0 0 0 0 0 0.0879 3.3911 2.9930 H 0 0 0 0 0 0 2.2482 4.5271 3.1632 H 0 0 0 0 0 0 -0.5578 0.2380 1.3362 H 0 0 0 0 0 0 -0.9252 3.7174 0.9349 H 0 0 0 0 0 0 -3.7944 5.8873 0.8208 H 0 0 0 0 0 0 -2.0719 5.8391 1.1778 H 0 0 0 0 0 0 -4.7862 4.2487 -1.1020 H 0 0 0 0 0 0 -4.9100 4.4774 -2.8015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00068426 > -15.1455 > 0.000124122 > 1 > ZINC00068426-78 $$$$ ZINC00073524 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.6168 1.8900 0.2594 C 0 0 0 0 0 0 2.5090 0.8564 -0.0272 C 0 0 0 0 0 0 2.3131 -0.0310 1.2260 C 0 0 0 0 0 0 2.9465 -0.0340 -1.2078 C 0 0 0 0 0 0 1.2216 1.6163 -0.4327 C 0 0 0 0 0 0 1.2458 2.3456 -1.4220 O 0 0 0 0 0 0 0.1247 1.4203 0.3200 N 0 0 0 0 0 0 -1.1725 1.9831 0.1845 C 0 0 0 0 0 0 -2.2478 1.2846 0.7778 C 0 0 0 0 0 0 -3.5593 1.7937 0.6983 C 0 0 0 0 0 0 -3.7962 3.0113 0.0352 C 0 0 0 0 0 0 -2.7339 3.7262 -0.5486 C 0 0 0 0 0 0 -1.4228 3.2152 -0.4704 C 0 0 0 0 0 0 -5.4711 3.6362 -0.0645 S 0 0 0 0 0 0 -6.1342 3.4692 1.2349 O 0 0 0 0 0 0 -5.4563 4.9311 -0.7569 O 0 0 0 0 0 0 -6.2096 2.5413 -1.1321 N 0 0 0 0 0 0 3.3417 2.5526 1.0811 H 0 0 0 0 0 0 4.5562 1.4059 0.5270 H 0 0 0 0 0 0 3.8135 2.5188 -0.6109 H 0 0 0 0 0 0 1.5594 -0.8032 1.0651 H 0 0 0 0 0 0 3.2397 -0.5447 1.4851 H 0 0 0 0 0 0 2.0236 0.5557 2.0993 H 0 0 0 0 0 0 3.1329 0.5556 -2.1073 H 0 0 0 0 0 0 3.8648 -0.5760 -0.9811 H 0 0 0 0 0 0 2.1818 -0.7707 -1.4574 H 0 0 0 0 0 0 0.2412 0.7348 1.0481 H 0 0 0 0 0 0 -2.0800 0.3490 1.2913 H 0 0 0 0 0 0 -4.3898 1.2635 1.1420 H 0 0 0 0 0 0 -2.9255 4.6642 -1.0492 H 0 0 0 0 0 0 -0.6222 3.7894 -0.9136 H 0 0 0 0 0 0 -5.8816 2.7380 -2.0749 H 0 0 0 0 0 0 -7.2166 2.6734 -1.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00073524 > -20.9186 > 0.000113158 > 1 > ZINC00073524-79 $$$$ ZINC00073586 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.7256 5.7257 -1.0974 C 0 0 0 0 0 0 -0.8802 5.2440 0.0845 C 0 0 0 0 0 0 -1.0726 3.8511 0.2570 O 0 0 0 0 0 0 -0.4112 3.2170 1.2398 C 0 0 0 0 0 0 0.3645 3.7555 2.0310 O 0 0 0 0 0 0 -0.7270 1.7145 1.2864 C 0 0 1 0 0 0 -1.8086 1.6377 1.3906 H 0 0 0 0 0 0 -0.2530 1.0120 -0.0002 C 0 0 0 0 0 0 -0.0760 1.1354 2.4162 O 0 0 0 0 0 0 -0.5579 -0.0368 2.9561 C 0 0 0 0 0 0 -1.6985 -0.7357 2.4823 C 0 0 0 0 0 0 -2.1123 -1.9288 3.1087 C 0 0 0 0 0 0 -1.3899 -2.4304 4.2062 C 0 0 0 0 0 0 -0.2592 -1.7471 4.6893 C 0 0 0 0 0 0 0.1507 -0.5544 4.0609 C 0 0 0 0 0 0 -1.9428 -3.9381 4.9982 S 0 0 0 0 0 0 -2.1042 -4.9911 3.9880 O 0 0 0 0 0 0 -1.1468 -4.1561 6.2128 O 0 0 0 0 0 0 -3.5042 -3.5291 5.5279 N 0 0 0 0 0 0 -1.5969 6.7966 -1.2542 H 0 0 0 0 0 0 -1.4391 5.2161 -2.0176 H 0 0 0 0 0 0 -2.7854 5.5380 -0.9238 H 0 0 0 0 0 0 -1.1674 5.7734 0.9944 H 0 0 0 0 0 0 0.1751 5.4530 -0.0975 H 0 0 0 0 0 0 -0.4650 -0.0560 0.0225 H 0 0 0 0 0 0 0.8231 1.1289 -0.1322 H 0 0 0 0 0 0 -0.7442 1.4241 -0.8820 H 0 0 0 0 0 0 -2.2727 -0.3854 1.6390 H 0 0 0 0 0 0 -2.9784 -2.4697 2.7554 H 0 0 0 0 0 0 0.2882 -2.1388 5.5343 H 0 0 0 0 0 0 1.0195 -0.0267 4.4278 H 0 0 0 0 0 0 -3.9875 -4.3904 5.7728 H 0 0 0 0 0 0 -3.4206 -2.9238 6.3413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00073586 > 6_R_9_4_8_7 > -16.5374 > 7.00206e-05 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC00073586-80 $$$$ ZINC00074348 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1106 1.3293 0.2062 C 0 0 0 0 0 0 1.0603 2.0887 0.3980 C 0 0 0 0 0 0 0.9913 3.4872 0.5864 C 0 0 0 0 0 0 -0.2779 4.1071 0.5776 C 0 0 0 0 0 0 -1.4490 3.3477 0.3883 C 0 0 0 0 0 0 -1.3781 1.9493 0.2001 C 0 0 0 0 0 0 -2.5950 1.1325 -0.0017 C 0 0 0 0 0 0 -3.7771 1.5926 -0.0235 N 0 0 0 0 0 0 -4.8528 0.7252 -0.2227 N 0 0 0 0 0 0 -6.1335 1.1309 -0.2565 C 0 0 0 0 0 0 -6.9784 0.1376 -0.4571 N 0 0 0 0 0 0 -6.1492 -0.9606 -0.5534 N 0 0 0 0 0 0 -4.8976 -0.6234 -0.4166 N 0 0 0 0 0 0 -6.4798 2.4594 -0.0929 N 0 0 0 0 0 0 2.1141 4.2200 0.7684 N 0 0 0 0 0 0 3.3075 3.7456 1.4727 C 0 0 0 0 0 0 4.5677 3.9128 0.6036 C 0 0 0 0 0 0 4.7021 5.2766 0.2161 O 0 0 0 0 0 0 3.5856 5.7152 -0.5522 C 0 0 0 0 0 0 2.2869 5.5861 0.2694 C 0 0 0 0 0 0 -0.0244 0.2622 0.0594 H 0 0 0 0 0 0 2.0134 1.5825 0.3761 H 0 0 0 0 0 0 -0.3700 5.1711 0.7357 H 0 0 0 0 0 0 -2.4056 3.8499 0.3925 H 0 0 0 0 0 0 -2.4153 0.0618 -0.1376 H 0 0 0 0 0 0 -5.7637 3.1510 0.0611 H 0 0 0 0 0 0 -7.4444 2.7463 -0.1158 H 0 0 0 0 0 0 3.4214 4.3313 2.3859 H 0 0 0 0 0 0 3.2079 2.7101 1.7966 H 0 0 0 0 0 0 4.5202 3.2715 -0.2781 H 0 0 0 0 0 0 5.4533 3.6163 1.1658 H 0 0 0 0 0 0 3.5169 5.1349 -1.4738 H 0 0 0 0 0 0 3.7427 6.7538 -0.8439 H 0 0 0 0 0 0 1.4474 5.8881 -0.3572 H 0 0 0 0 0 0 2.3132 6.2729 1.1165 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00074348 > 13.5499 > 8.02424e-05 > 1 > ZINC00074348-81 $$$$ ZINC00075248 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 3.1184 0.6132 1.2775 C 0 0 0 0 0 0 2.7768 1.3131 -0.0434 C 0 0 0 0 0 0 1.3767 1.9133 -0.0358 C 0 0 0 0 0 0 0.3322 1.1740 -0.6312 C 0 0 0 0 0 0 -0.9786 1.6808 -0.6336 C 0 0 0 0 0 0 -1.2689 2.9166 -0.0325 C 0 0 0 0 0 0 -0.2405 3.6692 0.5720 C 0 0 0 0 0 0 1.0919 3.1751 0.5569 C 0 0 0 0 0 0 2.1129 3.9218 1.1949 N 0 0 0 0 0 0 3.0158 4.6895 0.5677 C 0 0 0 0 0 0 3.1158 4.7652 -0.6537 O 0 0 0 0 0 0 3.9626 5.4839 1.4557 C 0 0 0 0 0 0 -0.6003 5.0099 1.1980 C 0 0 0 0 0 0 -0.4986 6.1604 0.1896 C 0 0 0 0 0 0 -2.3102 0.7348 -1.3672 S 0 0 0 0 0 0 -3.0051 1.5536 -2.3682 O 0 0 0 0 0 0 -1.8169 -0.6114 -1.6860 O 0 0 0 0 0 0 -3.3888 0.5389 -0.0689 N 0 0 0 0 0 0 3.0886 1.3101 2.1148 H 0 0 0 0 0 0 2.4158 -0.1938 1.4870 H 0 0 0 0 0 0 4.1189 0.1819 1.2396 H 0 0 0 0 0 0 2.8537 0.5960 -0.8617 H 0 0 0 0 0 0 3.5169 2.0794 -0.2700 H 0 0 0 0 0 0 0.5267 0.2151 -1.0892 H 0 0 0 0 0 0 -2.2874 3.2767 -0.0495 H 0 0 0 0 0 0 2.0778 3.9720 2.1997 H 0 0 0 0 0 0 4.5352 4.8165 2.0994 H 0 0 0 0 0 0 4.6649 6.0526 0.8453 H 0 0 0 0 0 0 3.4064 6.1861 2.0763 H 0 0 0 0 0 0 -1.6185 4.9583 1.5857 H 0 0 0 0 0 0 0.0308 5.2121 2.0630 H 0 0 0 0 0 0 -0.7617 7.1118 0.6518 H 0 0 0 0 0 0 0.5130 6.2510 -0.2077 H 0 0 0 0 0 0 -1.1704 6.0032 -0.6549 H 0 0 0 0 0 0 -4.2835 0.2395 -0.4499 H 0 0 0 0 0 0 -3.0118 -0.1685 0.5572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00075248 > -25.4252 > 0.000107982 > 1 > ZINC00075248-82 $$$$ ZINC00082193 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2663 3.6503 -2.3119 C 0 0 0 0 0 0 0.6684 3.9934 -0.9437 C 0 0 1 0 0 0 -0.3970 3.7605 -0.9643 H 0 0 0 0 0 0 1.3639 3.2231 0.1937 C 0 0 0 0 0 0 0.8513 3.5740 1.5221 N 0 0 0 0 0 0 -0.5845 3.6484 1.8160 C 0 0 2 0 0 0 -1.0227 4.4787 1.2605 H 0 0 0 0 0 0 -0.5345 4.0274 3.2768 C 0 0 0 0 0 0 0.7326 4.1411 3.6908 C 0 0 0 0 0 0 1.6198 3.8491 2.5946 C 0 0 0 0 0 0 2.8484 3.8342 2.6439 O 0 0 0 0 0 0 1.1973 4.4675 4.9055 O 0 0 0 0 0 0 -1.7538 4.2276 4.0916 C 0 0 0 0 0 0 -1.7783 4.1130 5.3151 O 0 0 0 0 0 0 -3.0548 4.5876 3.3837 C 0 0 0 0 0 0 -1.3281 2.3482 1.5226 C 0 0 0 0 0 0 -0.9048 1.1289 2.0973 C 0 0 0 0 0 0 -1.5950 -0.0664 1.8182 C 0 0 0 0 0 0 -2.7119 -0.0499 0.9602 C 0 0 0 0 0 0 -3.1368 1.1613 0.3842 C 0 0 0 0 0 0 -2.4483 2.3570 0.6642 C 0 0 0 0 0 0 -3.3885 -1.1992 0.6809 O 0 0 0 0 0 0 0.8314 5.3791 -0.7243 O 0 0 0 0 0 0 1.1666 2.5849 -2.5230 H 0 0 0 0 0 0 0.7644 4.1891 -3.1160 H 0 0 0 0 0 0 2.3283 3.8961 -2.3559 H 0 0 0 0 0 0 1.2333 2.1498 0.0511 H 0 0 0 0 0 0 2.4395 3.4053 0.1472 H 0 0 0 0 0 0 2.1436 4.4446 4.8389 H 0 0 0 0 0 0 -3.5151 3.6930 2.9656 H 0 0 0 0 0 0 -3.7534 5.0329 4.0919 H 0 0 0 0 0 0 -2.8750 5.3038 2.5830 H 0 0 0 0 0 0 -0.0503 1.1035 2.7585 H 0 0 0 0 0 0 -1.2581 -0.9884 2.2688 H 0 0 0 0 0 0 -3.9946 1.1713 -0.2728 H 0 0 0 0 0 0 -2.7888 3.2784 0.2148 H 0 0 0 0 0 0 -3.0557 -1.9577 1.1351 H 0 0 0 0 0 0 0.4889 5.8552 -1.4668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00082193 > 2_S_23_4_1_3 > 6_S_5_8_16_7 > 8.74853 > 6.12623e-05 > 1 > 2_S_23_4_1_3 > 6_S_5_8_16_7 > 2_S_23_4_1_3 > 6_S_5_8_16_7 > ZINC00082193-83 $$$$ ZINC00082204 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.9922 1.5506 -1.1663 C 0 0 0 0 0 0 -0.0605 1.1882 -0.0051 C 0 0 2 0 0 0 0.1483 0.1203 -0.0513 H 0 0 0 0 0 0 -0.6709 1.5754 1.3570 C 0 0 0 0 0 0 0.1142 1.0862 2.4934 N 0 0 0 0 0 0 -0.1429 -0.2230 3.1053 C 0 0 2 0 0 0 -1.1617 -0.2369 3.4952 H 0 0 0 0 0 0 0.8206 -0.1654 4.2681 C 0 0 0 0 0 0 1.4795 0.9992 4.2735 C 0 0 0 0 0 0 1.0334 1.8079 3.1683 C 0 0 0 0 0 0 1.3881 2.9614 2.9362 O 0 0 0 0 0 0 2.3992 1.4449 5.1411 O 0 0 0 0 0 0 0.9666 -1.2730 5.2420 C 0 0 0 0 0 0 1.9257 -1.3887 6.0014 O 0 0 0 0 0 0 -0.1272 -2.3326 5.3161 C 0 0 0 0 0 0 0.0800 -1.3963 2.1559 C 0 0 0 0 0 0 1.3679 -1.6780 1.6472 C 0 0 0 0 0 0 1.5597 -2.7536 0.7597 C 0 0 0 0 0 0 0.4691 -3.5543 0.3745 C 0 0 0 0 0 0 -0.8175 -3.2789 0.8779 C 0 0 0 0 0 0 -1.0109 -2.2021 1.7649 C 0 0 0 0 0 0 0.6687 -4.5907 -0.4875 O 0 0 0 0 0 0 1.1411 1.9006 -0.1921 O 0 0 0 0 0 0 -1.2059 2.6203 -1.1853 H 0 0 0 0 0 0 -0.5554 1.2804 -2.1280 H 0 0 0 0 0 0 -1.9436 1.0246 -1.0821 H 0 0 0 0 0 0 -0.7904 2.6589 1.4220 H 0 0 0 0 0 0 -1.6749 1.1581 1.4374 H 0 0 0 0 0 0 2.6474 2.3092 4.8367 H 0 0 0 0 0 0 -0.0428 -3.0202 4.4749 H 0 0 0 0 0 0 -0.0286 -2.9066 6.2375 H 0 0 0 0 0 0 -1.1142 -1.8724 5.3028 H 0 0 0 0 0 0 2.2153 -1.0681 1.9278 H 0 0 0 0 0 0 2.5465 -2.9648 0.3731 H 0 0 0 0 0 0 -1.6631 -3.8855 0.5890 H 0 0 0 0 0 0 -2.0034 -1.9990 2.1402 H 0 0 0 0 0 0 -0.1063 -5.1004 -0.6647 H 0 0 0 0 0 0 1.5662 1.5981 -0.9807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00082204 > 2_R_23_4_1_3 > 6_S_5_8_16_7 > 10.2504 > 8.08122e-05 > 1 > 2_R_23_4_1_3 > 6_S_5_8_16_7 > 2_R_23_4_1_3 > 6_S_5_8_16_7 > ZINC00082204-84 $$$$ ZINC00082220 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.1264 1.3776 -1.1817 C 0 0 0 0 0 0 1.4253 1.7741 0.1210 C 0 0 2 0 0 0 1.5311 2.8516 0.2568 H 0 0 0 0 0 0 2.0001 1.0351 1.3415 C 0 0 0 0 0 0 1.2961 1.3997 2.5715 N 0 0 0 0 0 0 1.5246 2.6820 3.2424 C 0 0 1 0 0 0 1.2143 3.4922 2.5809 H 0 0 0 0 0 0 0.5247 2.5666 4.3692 C 0 0 0 0 0 0 -0.1412 1.4078 4.2937 C 0 0 0 0 0 0 0.3326 0.6618 3.1564 C 0 0 0 0 0 0 -0.0681 -0.4404 2.7852 O 0 0 0 0 0 0 -1.1111 0.9388 5.0920 O 0 0 0 0 0 0 0.3545 3.6213 5.3937 C 0 0 0 0 0 0 -0.1035 3.4098 6.5144 O 0 0 0 0 0 0 0.7763 5.0455 5.0519 C 0 0 0 0 0 0 2.9701 2.8766 3.6890 C 0 0 0 0 0 0 3.5797 1.9653 4.5802 C 0 0 0 0 0 0 4.9161 2.1515 4.9832 C 0 0 0 0 0 0 5.6523 3.2480 4.4936 C 0 0 0 0 0 0 5.0512 4.1553 3.6022 C 0 0 0 0 0 0 3.7146 3.9712 3.2001 C 0 0 0 0 0 0 6.9463 3.4398 4.8752 O 0 0 0 0 0 0 0.0502 1.4827 -0.0096 O 0 0 0 0 0 0 1.7047 1.9150 -2.0322 H 0 0 0 0 0 0 3.1899 1.6151 -1.1408 H 0 0 0 0 0 0 2.0329 0.3100 -1.3830 H 0 0 0 0 0 0 1.9575 -0.0452 1.1898 H 0 0 0 0 0 0 3.0582 1.2746 1.4536 H 0 0 0 0 0 0 -1.3585 0.0935 4.7394 H 0 0 0 0 0 0 0.4618 5.3105 4.0432 H 0 0 0 0 0 0 0.3196 5.7477 5.7493 H 0 0 0 0 0 0 1.8589 5.1456 5.1253 H 0 0 0 0 0 0 3.0252 1.1207 4.9638 H 0 0 0 0 0 0 5.3644 1.4470 5.6683 H 0 0 0 0 0 0 5.6185 4.9952 3.2273 H 0 0 0 0 0 0 3.2691 4.6773 2.5144 H 0 0 0 0 0 0 7.2603 2.8010 5.4962 H 0 0 0 0 0 0 -0.0762 0.5434 0.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00082220 > 2_R_23_4_1_3 > 6_R_5_8_16_7 > 7.40837 > 0.000125682 > 1 > 2_R_23_4_1_3 > 6_R_5_8_16_7 > 2_R_23_4_1_3 > 6_R_5_8_16_7 > ZINC00082220-85 $$$$ ZINC00083612 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 3.0390 -4.5156 -2.6943 C 0 0 0 0 0 0 2.7149 -3.1289 -2.1150 C 0 0 0 0 0 0 2.7219 -2.0257 -3.1911 C 0 0 0 0 0 0 1.4401 -3.1684 -1.3618 N 0 0 2 0 0 0 0.1931 -3.3378 -2.1382 C 0 0 0 0 0 0 -0.6368 -4.5225 -1.6171 C 0 0 0 0 0 0 -1.6560 -4.0472 -0.7700 O 0 0 0 0 0 0 1.3775 -2.4624 0.2289 S 0 0 0 0 0 0 2.6577 -2.7513 0.8909 O 0 0 0 0 0 0 0.1100 -2.8679 0.8548 O 0 0 0 0 0 0 1.2972 -0.7057 -0.1174 C 0 0 0 0 0 0 0.0535 -0.1074 -0.3973 C 0 0 0 0 0 0 -0.0092 1.2708 -0.6832 C 0 0 0 0 0 0 1.1701 2.0441 -0.6830 C 0 0 0 0 0 0 2.4125 1.4421 -0.3951 C 0 0 0 0 0 0 2.4767 0.0640 -0.1090 C 0 0 0 0 0 0 1.1102 3.3519 -0.9570 N 0 0 0 0 0 0 2.3226 -4.8284 -3.4533 H 0 0 0 0 0 0 4.0268 -4.5221 -3.1559 H 0 0 0 0 0 0 3.0437 -5.2724 -1.9088 H 0 0 0 0 0 0 3.5160 -2.8938 -1.4126 H 0 0 0 0 0 0 2.4587 -1.0544 -2.7734 H 0 0 0 0 0 0 3.7155 -1.9270 -3.6293 H 0 0 0 0 0 0 2.0338 -2.2316 -4.0102 H 0 0 0 0 0 0 -0.3795 -2.4100 -2.1489 H 0 0 0 0 0 0 0.4306 -3.5481 -3.1796 H 0 0 0 0 0 0 -1.1166 -5.0356 -2.4515 H 0 0 0 0 0 0 -0.0192 -5.2606 -1.1022 H 0 0 0 0 0 0 -1.2176 -3.6759 -0.0033 H 0 0 0 0 0 0 -0.8437 -0.7091 -0.3905 H 0 0 0 0 0 0 -0.9662 1.7227 -0.9003 H 0 0 0 0 0 0 3.3214 2.0262 -0.3910 H 0 0 0 0 0 0 3.4224 -0.4080 0.1135 H 0 0 0 0 0 0 0.2215 3.8270 -1.0285 H 0 0 0 0 0 0 1.9146 3.9483 -0.8242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC00083612 > -19.2207 > 5.89203e-05 > 1 > 4_S_8_2_5 > 4_S_8_2_5 > ZINC00083612-86 $$$$ ZINC00084368 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.1586 2.1933 1.4042 C 0 0 0 0 0 0 3.6963 1.8240 -0.0112 C 0 0 0 0 0 0 2.4254 1.0966 -0.0004 N 0 0 0 0 0 0 2.6070 -0.3566 -0.0013 C 0 0 0 0 0 0 2.5753 -0.9386 -1.4203 C 0 0 0 0 0 0 1.2026 1.7032 0.0062 C 0 0 0 0 0 0 1.0811 3.1040 0.1610 C 0 0 0 0 0 0 -0.1795 3.7301 0.1697 C 0 0 0 0 0 0 -1.3689 2.9851 0.0248 C 0 0 0 0 0 0 -1.2601 1.5779 -0.1371 C 0 0 0 0 0 0 0.0064 0.9589 -0.1422 C 0 0 0 0 0 0 -2.3569 0.7763 -0.3003 O 0 0 0 0 0 0 -2.6569 3.7277 0.0513 C 0 0 0 0 0 0 -3.8153 3.2042 0.0393 N 0 0 0 0 0 0 -4.9434 4.0291 0.0510 N 0 0 0 0 0 0 -6.2002 3.5697 0.1825 C 0 0 0 0 0 0 -7.1001 4.5337 0.1571 N 0 0 0 0 0 0 -6.3348 5.6702 0.0000 N 0 0 0 0 0 0 -5.0655 5.3817 -0.0627 N 0 0 0 0 0 0 -6.4750 2.2228 0.3359 N 0 0 0 0 0 0 4.3072 1.3018 2.0138 H 0 0 0 0 0 0 5.1050 2.7331 1.3727 H 0 0 0 0 0 0 3.4332 2.8258 1.9153 H 0 0 0 0 0 0 4.4651 1.2164 -0.4915 H 0 0 0 0 0 0 3.6186 2.7152 -0.6347 H 0 0 0 0 0 0 3.5586 -0.6106 0.4687 H 0 0 0 0 0 0 1.8529 -0.8340 0.6253 H 0 0 0 0 0 0 2.7121 -2.0198 -1.3970 H 0 0 0 0 0 0 1.6279 -0.7363 -1.9195 H 0 0 0 0 0 0 3.3703 -0.5181 -2.0363 H 0 0 0 0 0 0 1.9504 3.7304 0.2854 H 0 0 0 0 0 0 -0.2201 4.8025 0.2951 H 0 0 0 0 0 0 0.0317 -0.1109 -0.2748 H 0 0 0 0 0 0 -3.1609 1.2785 -0.3250 H 0 0 0 0 0 0 -2.5520 4.8163 0.0888 H 0 0 0 0 0 0 -5.7295 1.5587 0.4617 H 0 0 0 0 0 0 -7.4202 1.9234 0.5138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00084368 > -1.5716 > 9.52194e-05 > 1 > ZINC00084368-87 $$$$ ZINC00088444 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.7807 -7.6676 -0.0002 C 0 0 0 0 0 0 -5.7539 -6.6866 -0.0007 O 0 0 0 0 0 0 -6.1171 -5.3573 0.0079 C 0 0 0 0 0 0 -5.0684 -4.4189 0.0071 C 0 0 0 0 0 0 -5.3343 -3.0334 0.0155 C 0 0 0 0 0 0 -6.6723 -2.5892 0.0248 C 0 0 0 0 0 0 -7.7410 -3.5046 0.0259 C 0 0 0 0 0 0 -7.4566 -4.8933 0.0174 C 0 0 0 0 0 0 -9.0112 -2.9703 0.0353 O 0 0 0 0 0 0 -10.1187 -3.8590 0.0367 C 0 0 0 0 0 0 -4.2466 -2.0585 0.0146 C 0 0 0 0 0 0 -4.3402 -0.7297 0.0220 N 0 0 0 0 0 0 -3.0218 -0.3741 0.0167 C 0 0 0 0 0 0 -2.1437 -1.3709 0.0067 N 0 0 0 0 0 0 -2.9634 -2.5091 0.0052 O 0 0 0 0 0 0 -2.5867 1.0386 0.0216 C 0 0 0 0 0 0 -1.2686 1.5973 0.0173 C 0 0 0 0 0 0 -1.3271 2.9028 0.0244 N 0 0 0 0 0 0 -2.6992 3.1975 0.0336 O 0 0 0 0 0 0 -3.4620 2.0181 0.0316 N 0 0 0 0 0 0 -0.0275 0.9412 0.0069 N 0 0 0 0 0 0 -7.4013 -7.5951 0.8940 H 0 0 0 0 0 0 -7.4108 -7.5861 -0.8869 H 0 0 0 0 0 0 -6.3296 -8.6598 -0.0076 H 0 0 0 0 0 0 -4.0490 -4.7774 -0.0002 H 0 0 0 0 0 0 -6.8845 -1.5290 0.0313 H 0 0 0 0 0 0 -8.2668 -5.6030 0.0181 H 0 0 0 0 0 0 -10.1293 -4.4845 -0.8570 H 0 0 0 0 0 0 -10.1199 -4.4935 0.9240 H 0 0 0 0 0 0 -11.0428 -3.2812 0.0445 H 0 0 0 0 0 0 0.0329 -0.0690 0.0013 H 0 0 0 0 0 0 0.8342 1.4655 0.0049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00088444 > 46.8511 > 0.000170345 > 1 > ZINC00088444-88 $$$$ ZINC00089343 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -9.7852 -5.3621 0.0245 C 0 0 0 0 0 0 -8.4310 -5.7871 0.0136 O 0 0 0 0 0 0 -7.4390 -4.8286 0.0137 C 0 0 0 0 0 0 -7.6960 -3.4355 0.0239 C 0 0 0 0 0 0 -6.6337 -2.5133 0.0233 C 0 0 0 0 0 0 -5.2980 -2.9628 0.0125 C 0 0 0 0 0 0 -5.0391 -4.3505 0.0023 C 0 0 0 0 0 0 -6.1016 -5.2885 0.0028 C 0 0 0 0 0 0 -5.9116 -6.6551 -0.0068 O 0 0 0 0 0 0 -4.5845 -7.1589 -0.0180 C 0 0 0 0 0 0 -4.2048 -1.9912 0.0120 C 0 0 0 0 0 0 -4.2946 -0.6623 0.0206 N 0 0 0 0 0 0 -2.9749 -0.3106 0.0150 C 0 0 0 0 0 0 -2.0999 -1.3104 0.0038 N 0 0 0 0 0 0 -2.9231 -2.4460 0.0017 O 0 0 0 0 0 0 -2.5361 1.1010 0.0211 C 0 0 0 0 0 0 -1.2169 1.6569 0.0169 C 0 0 0 0 0 0 -1.2729 2.9625 0.0251 N 0 0 0 0 0 0 -2.6445 3.2600 0.0348 O 0 0 0 0 0 0 -3.4096 2.0822 0.0321 N 0 0 0 0 0 0 0.0228 0.9984 0.0057 N 0 0 0 0 0 0 -10.0147 -4.7834 0.9202 H 0 0 0 0 0 0 -10.0255 -4.7722 -0.8610 H 0 0 0 0 0 0 -10.4353 -6.2370 0.0229 H 0 0 0 0 0 0 -8.7023 -3.0462 0.0323 H 0 0 0 0 0 0 -6.8451 -1.4529 0.0311 H 0 0 0 0 0 0 -4.0124 -4.6810 -0.0059 H 0 0 0 0 0 0 -4.0437 -6.8399 -0.9100 H 0 0 0 0 0 0 -4.0330 -6.8510 0.8713 H 0 0 0 0 0 0 -4.6151 -8.2484 -0.0247 H 0 0 0 0 0 0 0.0823 -0.0118 -0.0007 H 0 0 0 0 0 0 0.8853 1.5217 0.0040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00089343 > 53.6871 > 0.000144858 > 1 > ZINC00089343-89 $$$$ ZINC00089355 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.6399 -0.2789 0.0631 C 0 0 0 0 0 0 4.6628 1.0655 -0.3911 O 0 0 0 0 0 0 3.4733 1.7648 -0.4398 C 0 0 0 0 0 0 2.2098 1.1950 -0.1480 C 0 0 0 0 0 0 1.0339 1.9698 -0.2193 C 0 0 0 0 0 0 1.1219 3.3256 -0.6032 C 0 0 0 0 0 0 2.3739 3.9188 -0.8956 C 0 0 0 0 0 0 3.5402 3.1247 -0.8150 C 0 0 0 0 0 0 4.7633 3.6813 -1.0849 O 0 0 0 0 0 0 5.0688 3.7119 -2.4683 C 0 0 0 0 0 0 2.5293 5.2399 -1.2662 O 0 0 0 0 0 0 1.3910 6.0874 -1.2294 C 0 0 0 0 0 0 -0.1505 1.3773 0.0484 N 0 0 0 0 0 0 -1.2993 1.7461 0.7116 C 0 0 0 0 0 0 -1.4117 2.9960 1.1256 N 0 0 0 0 0 0 -2.5572 3.2090 1.7590 C 0 0 0 0 0 0 -3.5311 2.3376 1.9945 N 0 0 0 0 0 0 -3.2457 1.1526 1.5056 C 0 0 0 0 0 0 -2.1637 0.7584 0.8640 N 0 0 0 0 0 0 -4.1968 0.2012 1.6972 N 0 0 0 0 0 0 4.2405 -0.3516 1.0756 H 0 0 0 0 0 0 4.0570 -0.9149 -0.6042 H 0 0 0 0 0 0 5.6578 -0.6681 0.0824 H 0 0 0 0 0 0 2.1289 0.1586 0.1390 H 0 0 0 0 0 0 0.2132 3.9021 -0.6715 H 0 0 0 0 0 0 5.0709 2.7068 -2.8925 H 0 0 0 0 0 0 4.3559 4.3237 -3.0226 H 0 0 0 0 0 0 6.0606 4.1394 -2.6132 H 0 0 0 0 0 0 0.9432 6.1130 -0.2349 H 0 0 0 0 0 0 1.6923 7.1041 -1.4810 H 0 0 0 0 0 0 0.6402 5.7770 -1.9571 H 0 0 0 0 0 0 -0.1649 0.3859 -0.1231 H 0 0 0 0 0 0 -2.7165 4.2113 2.1282 H 0 0 0 0 0 0 -3.9330 -0.7566 1.5390 H 0 0 0 0 0 0 -4.9263 0.4072 2.3591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC00089355 > -177.94 > 0.000159379 > 1 > ZINC00089355-90 $$$$ ZINC00090240 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.2010 7.6025 0.9463 C 0 0 0 0 0 0 -2.0794 6.5977 1.2327 C 0 0 0 0 0 0 -1.0776 6.4896 0.0707 C 0 0 0 0 0 0 0.0393 5.4917 0.3509 C 0 0 0 0 0 0 1.2718 5.9080 0.7009 C 0 0 0 0 0 0 2.3799 4.9718 0.9929 C 0 0 0 0 0 0 3.4993 5.3657 1.3098 O 0 0 0 0 0 0 2.0851 3.6413 0.8930 O 0 0 0 0 0 0 0.8435 3.1695 0.5263 C 0 0 0 0 0 0 -0.2264 4.0457 0.2375 C 0 0 0 0 0 0 -1.4735 3.5067 -0.1498 C 0 0 0 0 0 0 -1.6552 2.1132 -0.2383 C 0 0 0 0 0 0 -0.5873 1.2314 0.0566 C 0 0 0 0 0 0 0.6547 1.7762 0.4358 C 0 0 0 0 0 0 -0.6751 -0.1421 -0.0033 O 0 0 0 0 0 0 -1.9228 -0.7217 -0.3850 C 0 0 0 0 0 0 -1.8096 -2.2489 -0.3863 C 0 0 0 0 0 0 -2.7685 -2.9403 -0.7279 O 0 0 0 0 0 0 -0.6408 -2.7794 -0.0032 N 0 0 0 0 0 0 -0.4574 -4.1613 0.0390 N 0 0 0 0 0 0 -2.8021 8.6026 0.7733 H 0 0 0 0 0 0 -3.7759 7.3138 0.0658 H 0 0 0 0 0 0 -3.8924 7.6637 1.7874 H 0 0 0 0 0 0 -2.5204 5.6245 1.4488 H 0 0 0 0 0 0 -1.5525 6.8973 2.1399 H 0 0 0 0 0 0 -0.6340 7.4746 -0.0831 H 0 0 0 0 0 0 -1.5708 6.2431 -0.8701 H 0 0 0 0 0 0 1.4912 6.9613 0.7905 H 0 0 0 0 0 0 -2.3075 4.1505 -0.3837 H 0 0 0 0 0 0 -2.6269 1.7493 -0.5362 H 0 0 0 0 0 0 1.4796 1.1160 0.6600 H 0 0 0 0 0 0 -2.7110 -0.4354 0.3129 H 0 0 0 0 0 0 -2.2092 -0.3959 -1.3860 H 0 0 0 0 0 0 0.1120 -2.1640 0.2769 H 0 0 0 0 0 0 -1.3787 -4.5915 0.1317 H 0 0 0 0 0 0 -0.0738 -4.4726 -0.8516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00090240 > 15.0573 > 6.5837e-05 > 1 > ZINC00090240-91 $$$$ ZINC00090700 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -5.6284 4.3491 1.1150 C 0 0 0 0 0 0 -4.9752 3.8573 -0.0457 O 0 0 0 0 0 0 -3.7345 3.2704 0.0909 C 0 0 0 0 0 0 -3.0804 3.0958 1.3317 C 0 0 0 0 0 0 -1.7994 2.5058 1.3956 C 0 0 0 0 0 0 -1.1585 2.0766 0.2051 C 0 0 0 0 0 0 -1.8160 2.2211 -1.0397 C 0 0 0 0 0 0 -3.0929 2.8376 -1.0899 C 0 0 0 0 0 0 -3.7289 3.0344 -2.2877 O 0 0 0 0 0 0 -3.3779 4.2619 -2.9048 C 0 0 0 0 0 0 -1.1774 1.7706 -2.1746 O 0 0 0 0 0 0 -1.9371 0.9440 -3.0471 C 0 0 0 0 0 0 0.1624 1.4282 0.2556 N 0 3 0 0 0 0 0.2289 0.3343 0.8098 O 0 0 0 0 0 0 1.1091 2.0062 -0.2669 O 0 5 0 0 0 0 -1.1109 2.3906 2.7214 C 0 0 0 0 0 0 0.0409 2.7871 2.8798 O 0 0 0 0 0 0 -1.8321 1.8257 3.6989 N 0 0 0 0 0 0 -1.2930 1.6698 4.9746 N 0 0 0 0 0 0 -6.5827 4.7912 0.8288 H 0 0 0 0 0 0 -5.8372 3.5481 1.8253 H 0 0 0 0 0 0 -5.0402 5.1260 1.6054 H 0 0 0 0 0 0 -3.5356 3.4378 2.2489 H 0 0 0 0 0 0 -3.6467 5.1120 -2.2761 H 0 0 0 0 0 0 -2.3085 4.3075 -3.1163 H 0 0 0 0 0 0 -3.9114 4.3616 -3.8499 H 0 0 0 0 0 0 -2.6972 0.3661 -2.5186 H 0 0 0 0 0 0 -2.4191 1.5348 -3.8259 H 0 0 0 0 0 0 -1.2703 0.2375 -3.5412 H 0 0 0 0 0 0 -2.7658 1.4852 3.5213 H 0 0 0 0 0 0 -0.8547 0.7522 5.0391 H 0 0 0 0 0 0 -0.5459 2.3581 5.0809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00090700 > 18.9031 > 6.61796e-05 > 1 > ZINC00090700-92 $$$$ ZINC00092092 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.5538 -4.5400 0.1830 C 0 0 0 0 0 0 3.0570 -3.0899 0.1255 C 0 0 0 0 0 0 4.2082 -2.0772 -0.0378 C 0 0 0 0 0 0 3.7495 -0.6406 -0.0973 C 0 0 0 0 0 0 2.5241 -0.2580 -0.0230 N 0 0 0 0 0 0 2.4556 1.0988 -0.1040 N 0 0 0 0 0 0 3.6805 1.6337 -0.2647 C 0 0 0 0 0 0 3.9910 2.8127 -0.4323 O 0 0 0 0 0 0 4.6831 0.5081 -0.2532 C 0 0 0 0 0 0 1.2208 1.8184 -0.0633 C 0 0 0 0 0 0 0.0360 1.1731 -0.4944 C 0 0 0 0 0 0 -1.2032 1.8429 -0.4533 C 0 0 0 0 0 0 -1.2670 3.1611 0.0322 C 0 0 0 0 0 0 -0.1034 3.8165 0.4749 C 0 0 0 0 0 0 1.1352 3.1449 0.4319 C 0 0 0 0 0 0 -2.8464 4.0042 0.0616 S 0 0 0 0 0 0 -3.8350 3.1689 0.7547 O 0 0 0 0 0 0 -2.6290 5.4067 0.4386 O 0 0 0 0 0 0 -3.2889 4.0225 -1.5784 N 0 0 0 0 0 0 4.2294 -4.6944 1.0249 H 0 0 0 0 0 0 2.7188 -5.2318 0.2987 H 0 0 0 0 0 0 4.0852 -4.8136 -0.7291 H 0 0 0 0 0 0 2.4956 -2.8710 1.0355 H 0 0 0 0 0 0 2.3526 -2.9889 -0.7021 H 0 0 0 0 0 0 4.7666 -2.3076 -0.9457 H 0 0 0 0 0 0 4.9091 -2.1900 0.7900 H 0 0 0 0 0 0 5.2372 0.4632 -1.1903 H 0 0 0 0 0 0 5.3693 0.5977 0.5883 H 0 0 0 0 0 0 0.0716 0.1591 -0.8658 H 0 0 0 0 0 0 -2.1087 1.3566 -0.7865 H 0 0 0 0 0 0 -0.1647 4.8280 0.8496 H 0 0 0 0 0 0 2.0133 3.6622 0.7903 H 0 0 0 0 0 0 -4.2758 4.2633 -1.6344 H 0 0 0 0 0 0 -2.7235 4.7194 -2.0577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00092092 > 0.18053 > 5.4489e-05 > 1 > ZINC00092092-93 $$$$ ZINC00093090 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.2532 1.4740 0.2124 C 0 0 0 0 0 0 -0.1346 1.0571 0.1709 N 0 0 0 0 0 0 -1.3011 1.7870 0.0660 C 0 0 0 0 0 0 -1.3448 3.1175 0.0068 N 0 0 0 0 0 0 -2.7105 3.3707 -0.0170 C 0 0 0 0 0 0 -3.4183 2.2144 0.0158 C 0 0 0 0 0 0 -2.5019 1.1625 0.0324 N 0 0 0 0 0 0 -2.7607 -0.2756 -0.0126 C 0 0 0 0 0 0 -2.5630 -0.9700 1.3449 C 0 0 1 0 0 0 -3.0096 -0.3737 2.1433 H 0 0 0 0 0 0 -3.1468 -2.3898 1.3914 C 0 0 0 0 0 0 -2.6869 -3.0166 2.5805 O 0 0 0 0 0 0 -1.1894 -1.1485 1.6132 O 0 0 0 0 0 0 -4.8811 2.1980 0.0244 C 0 0 0 0 0 0 -5.5445 1.1648 0.0858 O 0 0 0 0 0 0 -5.4340 3.4238 -0.0285 N 0 0 0 0 0 0 -6.4384 3.4680 -0.0292 H 0 0 0 0 0 0 -4.7853 4.6169 -0.0724 C 0 0 0 0 0 0 -5.4383 5.6578 -0.1177 O 0 0 0 0 0 0 -3.4163 4.6033 -0.0620 N 0 0 0 0 0 0 -2.6690 5.8610 -0.1007 C 0 0 0 0 0 0 1.5194 1.9915 -0.7097 H 0 0 0 0 0 0 1.4154 2.1572 1.0467 H 0 0 0 0 0 0 1.9105 0.6130 0.3336 H 0 0 0 0 0 0 -0.3104 0.1159 0.5344 H 0 0 0 0 0 0 -3.7712 -0.4483 -0.3757 H 0 0 0 0 0 0 -2.1089 -0.7200 -0.7662 H 0 0 0 0 0 0 -4.2379 -2.3574 1.3770 H 0 0 0 0 0 0 -2.8250 -2.9746 0.5274 H 0 0 0 0 0 0 -3.0948 -3.8686 2.6536 H 0 0 0 0 0 0 -1.1946 -1.8449 2.2700 H 0 0 0 0 0 0 -2.9046 6.4159 -1.0096 H 0 0 0 0 0 0 -2.9289 6.4852 0.7551 H 0 0 0 0 0 0 -1.5902 5.7050 -0.0794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00093090 > 9_S_13_11_8_10 > -54.1345 > 0.000141001 > 1 > 9_S_13_11_8_10 > 9_S_13_11_8_10 > ZINC00093090-94 $$$$ ZINC00093090 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2315 1.5277 0.0381 C 0 0 0 0 0 0 -0.1116 0.9680 0.0148 N 0 0 0 0 0 0 -1.2527 1.6513 -0.0216 C 0 0 0 0 0 0 -2.6832 3.3148 -0.0176 C 0 0 0 0 0 0 -3.3796 2.1585 -0.0285 C 0 0 0 0 0 0 -2.4909 1.1148 -0.0528 N 0 0 0 0 0 0 -2.7681 -0.3372 -0.0802 C 0 0 0 0 0 0 -2.8761 -0.9340 1.3332 C 0 0 1 0 0 0 -3.7233 -0.4930 1.8623 H 0 0 0 0 0 0 -3.0039 -2.4652 1.3679 C 0 0 0 0 0 0 -2.8134 -2.8734 2.7140 O 0 0 0 0 0 0 -1.7043 -0.6437 2.0575 O 0 0 0 0 0 0 -4.8705 2.1928 0.0031 C 0 0 0 0 0 0 -5.5500 1.1718 0.0113 O 0 0 0 0 0 0 -5.3880 3.4344 0.0259 N 0 0 0 0 0 0 -6.3939 3.5005 0.0471 H 0 0 0 0 0 0 -4.7151 4.6110 0.0301 C 0 0 0 0 0 0 -5.3331 5.6671 0.0530 O 0 0 0 0 0 0 -3.3476 4.5700 0.0084 N 0 0 0 0 0 0 -2.5869 5.8239 0.0180 C 0 0 0 0 0 0 1.4204 2.1423 -0.8433 H 0 0 0 0 0 0 1.3904 2.1317 0.9328 H 0 0 0 0 0 0 1.9699 0.7239 0.0466 H 0 0 0 0 0 0 -0.1646 -0.0086 0.2977 H 0 0 0 0 0 0 -3.6876 -0.5103 -0.6401 H 0 0 0 0 0 0 -1.9762 -0.8295 -0.6471 H 0 0 0 0 0 0 -3.9844 -2.7824 1.0077 H 0 0 0 0 0 0 -2.2509 -2.9415 0.7371 H 0 0 0 0 0 0 -2.9605 -3.8086 2.7784 H 0 0 0 0 0 0 -1.7199 -1.3063 2.7503 H 0 0 0 0 0 0 -2.8634 6.4468 -0.8353 H 0 0 0 0 0 0 -2.8031 6.3947 0.9235 H 0 0 0 0 0 0 -1.5091 5.6721 -0.0249 H 0 0 0 0 0 0 -1.3527 2.9924 -0.0250 N 0 3 0 0 0 0 -0.5632 3.6222 -0.0003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 6 1 0 0 0 3 34 2 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00093090 > 8_S_12_10_7_9 > -34.8669 > 0.000111193 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC00093090-95 $$$$ ZINC00093095 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7742 -2.2829 -0.0007 C 0 0 0 0 0 0 3.0650 -1.0217 0.1111 N 0 0 0 0 0 0 2.9186 -0.1713 1.1936 C 0 0 0 0 0 0 3.4621 -0.4023 2.3879 N 0 0 0 0 0 0 3.0341 0.6904 3.1324 C 0 0 0 0 0 0 2.2736 1.5177 2.3763 C 0 0 0 0 0 0 2.2016 0.9734 1.0950 N 0 0 0 0 0 0 1.5175 1.5124 -0.0770 C 0 0 0 0 0 0 0.0438 1.0712 -0.1703 C 0 0 2 0 0 0 0.0014 -0.0156 -0.2695 H 0 0 0 0 0 0 -0.6859 1.7163 -1.3568 C 0 0 0 0 0 0 -2.0281 1.3092 -1.2504 O 0 0 0 0 0 0 -0.6814 1.4276 0.9973 O 0 0 0 0 0 0 1.6672 2.7323 2.9159 C 0 0 0 0 0 0 0.9393 3.4676 2.2472 O 0 0 0 0 0 0 1.9679 2.9564 4.2083 N 0 0 0 0 0 0 1.5789 3.7819 4.6307 H 0 0 0 0 0 0 2.7320 2.1776 5.0194 C 0 0 0 0 0 0 2.9163 2.5195 6.1858 O 0 0 0 0 0 0 3.2688 1.0331 4.4914 N 0 0 0 0 0 0 4.0918 0.1551 5.3239 C 0 0 0 0 0 0 3.3634 -3.0091 0.7018 H 0 0 0 0 0 0 3.6934 -2.6893 -1.0089 H 0 0 0 0 0 0 4.8299 -2.1440 0.2359 H 0 0 0 0 0 0 2.5861 -0.7456 -0.7302 H 0 0 0 0 0 0 2.0557 1.2028 -0.9731 H 0 0 0 0 0 0 1.5963 2.5994 -0.0609 H 0 0 0 0 0 0 -0.6324 2.8054 -1.3125 H 0 0 0 0 0 0 -0.2698 1.3985 -2.3138 H 0 0 0 0 0 0 -2.1818 1.2365 -0.3115 H 0 0 0 0 0 0 -0.4355 2.3126 1.2521 H 0 0 0 0 0 0 4.9675 0.6907 5.6925 H 0 0 0 0 0 0 3.5223 -0.1969 6.1850 H 0 0 0 0 0 0 4.4447 -0.7220 4.7811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00093095 > 9_R_13_11_8_10 > -50.8279 > 8.7677e-05 > 1 > 9_R_13_11_8_10 > 9_R_13_11_8_10 > ZINC00093095-96 $$$$ ZINC00093095 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7970 -2.2869 0.1070 C 0 0 0 0 0 0 3.1395 -0.9888 0.0530 N 0 0 0 0 0 0 3.0046 -0.1350 1.0686 C 0 0 0 0 0 0 3.1113 0.7507 3.0751 C 0 0 0 0 0 0 2.4452 1.6056 2.2719 C 0 0 0 0 0 0 2.3660 1.0495 1.0196 N 0 0 0 0 0 0 1.6195 1.5487 -0.1506 C 0 0 0 0 0 0 0.1752 1.0034 -0.1639 C 0 0 2 0 0 0 0.1695 -0.0173 -0.5513 H 0 0 0 0 0 0 -0.8168 1.8587 -0.9683 C 0 0 0 0 0 0 -2.1191 1.3680 -0.6892 O 0 0 0 0 0 0 -0.3578 0.9585 1.1436 O 0 0 0 0 0 0 1.8872 2.8708 2.8381 C 0 0 0 0 0 0 1.3162 3.7141 2.1538 O 0 0 0 0 0 0 2.0973 3.0138 4.1594 N 0 0 0 0 0 0 1.7202 3.8480 4.5807 H 0 0 0 0 0 0 2.7581 2.1711 4.9890 C 0 0 0 0 0 0 2.8638 2.4424 6.1782 O 0 0 0 0 0 0 3.2972 1.0329 4.4544 N 0 0 0 0 0 0 4.0259 0.1008 5.3207 C 0 0 0 0 0 0 3.3064 -2.9480 0.8233 H 0 0 0 0 0 0 3.7550 -2.7700 -0.8709 H 0 0 0 0 0 0 4.8482 -2.1869 0.3818 H 0 0 0 0 0 0 2.7396 -0.7645 -0.8503 H 0 0 0 0 0 0 2.1502 1.2812 -1.0653 H 0 0 0 0 0 0 1.6202 2.6380 -0.1131 H 0 0 0 0 0 0 -0.7588 2.9096 -0.6767 H 0 0 0 0 0 0 -0.6077 1.8008 -2.0379 H 0 0 0 0 0 0 -2.7500 1.8530 -1.2061 H 0 0 0 0 0 0 -1.3019 0.9592 0.9761 H 0 0 0 0 0 0 4.8062 0.6217 5.8800 H 0 0 0 0 0 0 3.3480 -0.3509 6.0476 H 0 0 0 0 0 0 4.5093 -0.7051 4.7698 H 0 0 0 0 0 0 3.4708 -0.3307 2.3154 N 0 3 0 0 0 0 3.9643 -1.1578 2.6196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 6 1 0 0 0 3 34 2 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00093095 > 8_R_12_10_7_9 > -34.8748 > 0.000171718 > 1 > 8_R_12_10_7_9 > 8_R_12_10_7_9 > ZINC00093095-97 $$$$ ZINC00093236 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.1042 5.4750 4.9210 C 0 0 0 0 0 0 -5.6989 4.8800 4.7960 C 0 0 0 0 0 0 -5.7485 3.7364 3.9596 O 0 0 0 0 0 0 -4.6136 3.0524 3.7102 C 0 0 0 0 0 0 -3.5130 3.3597 4.1708 O 0 0 0 0 0 0 -4.8516 1.8910 2.8173 C 0 0 0 0 0 0 -6.0516 1.5190 2.2817 C 0 0 0 0 0 0 -5.8165 0.3929 1.5112 N 0 0 0 0 0 0 -4.5105 0.0269 1.5467 N 0 0 0 0 0 0 -3.9357 0.9228 2.3220 C 0 0 0 0 0 0 -2.6285 0.8624 2.5693 N 0 0 0 0 0 0 -6.7909 -0.3870 0.7539 C 0 0 1 0 0 0 -7.7063 0.2055 0.7438 H 0 0 0 0 0 0 -6.3774 -0.6111 -0.7207 C 0 0 0 0 0 0 -5.5482 -1.8985 -0.9381 C 0 0 0 0 0 0 -6.1085 -3.0384 -0.0313 C 0 0 2 0 0 0 -5.5628 -3.9738 -0.1637 H 0 0 0 0 0 0 -7.4619 -3.2160 -0.3102 O 0 0 0 0 0 0 -8.1806 -2.5598 0.7207 C 0 0 0 0 0 0 -7.1107 -1.7385 1.4412 C 0 0 1 0 0 0 -7.3573 -1.5903 2.4932 H 0 0 0 0 0 0 -6.0187 -2.6186 1.2903 O 0 0 0 0 0 0 -4.2032 -1.6622 -0.6362 O 0 0 0 0 0 0 -5.6515 -2.2420 -2.2956 O 0 0 0 0 0 0 -7.4924 5.7723 3.9466 H 0 0 0 0 0 0 -7.0948 6.3579 5.5602 H 0 0 0 0 0 0 -7.7979 4.7551 5.3558 H 0 0 0 0 0 0 -5.0138 5.6174 4.3749 H 0 0 0 0 0 0 -5.3183 4.6027 5.7803 H 0 0 0 0 0 0 -7.0329 1.9578 2.3840 H 0 0 0 0 0 0 -2.1704 1.5599 3.1404 H 0 0 0 0 0 0 -2.0531 0.1532 2.1412 H 0 0 0 0 0 0 -7.2972 -0.7045 -1.2998 H 0 0 0 0 0 0 -5.8666 0.2609 -1.1305 H 0 0 0 0 0 0 -8.5956 -3.3145 1.3898 H 0 0 0 0 0 0 -9.0018 -1.9566 0.3323 H 0 0 0 0 0 0 -4.1969 -1.2068 0.2091 H 0 0 0 0 0 0 -5.1739 -3.0467 -2.4157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00093236 > 12_S_8_20_14_13 > 16_R_22_18_15_17 > 20_S_22_19_12_21 > -7.42316 > 0.000111221 > 1 > 12_S_8_20_14_13 > 16_R_22_18_15_17 > 20_S_22_19_12_21 > 12_S_8_20_14_13 > 16_R_22_18_15_17 > 20_S_22_19_12_21 > ZINC00093236-98 $$$$ ZINC00094165 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.7429 2.6481 -2.6085 C 0 0 0 0 0 0 2.2824 2.3671 -3.8875 C 0 0 0 0 0 0 3.2814 1.3816 -3.9496 C 0 0 0 0 0 0 3.7318 0.7123 -2.8291 C 0 0 0 0 0 0 3.2205 0.9684 -1.5482 C 0 0 0 0 0 0 2.2074 1.9522 -1.4603 C 0 0 0 0 0 0 1.4811 2.3109 0.1331 S 0 0 0 0 0 0 1.0793 3.7236 0.1417 O 0 0 0 0 0 0 2.3386 1.7523 1.1879 O 0 0 0 0 0 0 0.0300 1.3926 0.1033 N 0 0 2 0 0 0 0.0610 -0.0709 0.1577 C 0 0 0 0 0 0 0.0993 -0.6847 -1.2575 C 0 0 0 0 0 0 -1.0856 -1.6506 -1.3351 C 0 0 0 0 0 0 -2.0923 -1.1100 -0.3234 C 0 0 0 0 0 0 -1.2218 -0.5957 0.8218 C 0 0 0 0 0 0 4.7109 -0.1814 -3.2709 N 0 0 0 0 0 0 5.2346 -0.8084 -2.6811 H 0 0 0 0 0 0 4.8602 -0.0706 -4.6003 C 0 0 0 0 0 0 5.6337 -0.7129 -5.2959 O 0 0 0 0 0 0 4.0036 0.8699 -5.0291 N 0 0 0 0 0 0 3.9030 1.1647 -5.9870 H 0 0 0 0 0 0 0.9737 3.3986 -2.4945 H 0 0 0 0 0 0 1.9408 2.8884 -4.7702 H 0 0 0 0 0 0 3.5680 0.4457 -0.6689 H 0 0 0 0 0 0 -0.6694 1.7946 -0.5166 H 0 0 0 0 0 0 0.9253 -0.3872 0.7456 H 0 0 0 0 0 0 -0.0124 0.0809 -2.0264 H 0 0 0 0 0 0 1.0417 -1.1985 -1.4532 H 0 0 0 0 0 0 -0.7657 -2.6490 -1.0328 H 0 0 0 0 0 0 -1.5002 -1.7280 -2.3410 H 0 0 0 0 0 0 -2.8103 -1.8641 0.0014 H 0 0 0 0 0 0 -2.6529 -0.2830 -0.7614 H 0 0 0 0 0 0 -0.9691 -1.4284 1.4804 H 0 0 0 0 0 0 -1.7320 0.1483 1.4361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00094165 > -5.15444 > 0.000109702 > 1 > 10_S_7_11_25 > 10_S_7_11_25 > ZINC00094165-99 $$$$ ZINC00096115 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 8.6391 2.9558 1.6994 C 0 0 0 0 0 0 8.4343 1.5781 1.4197 O 0 0 0 0 0 0 7.1411 1.0912 1.4145 C 0 0 0 0 0 0 5.9984 1.9298 1.4879 C 0 0 0 0 0 0 4.7000 1.3829 1.4662 C 0 0 0 0 0 0 4.5108 -0.0119 1.3547 C 0 0 0 0 0 0 5.6394 -0.8544 1.3051 C 0 0 0 0 0 0 6.9384 -0.3098 1.3279 C 0 0 0 0 0 0 8.3282 -1.4497 1.2250 S 0 0 0 0 0 0 9.1411 -1.3230 2.4415 O 0 0 0 0 0 0 7.8541 -2.7643 0.7706 O 0 0 0 0 0 0 9.2703 -0.8174 -0.0408 N 0 0 0 0 0 0 3.1335 -0.6140 1.3674 C 0 0 0 0 0 0 2.8808 -1.4618 2.2219 O 0 0 0 0 0 0 2.2222 -0.1853 0.4555 N 0 0 0 0 0 0 0.8050 -0.5781 0.5511 C 0 0 0 0 0 0 0.3683 -1.3912 -0.6797 C 0 0 0 0 0 0 0.6542 -0.6252 -1.9768 C 0 0 0 0 0 0 2.1235 -0.1893 -2.0299 C 0 0 0 0 0 0 2.5336 0.5862 -0.7638 C 0 0 0 0 0 0 9.7091 3.1555 1.7559 H 0 0 0 0 0 0 8.2284 3.5880 0.9111 H 0 0 0 0 0 0 8.2014 3.2396 2.6576 H 0 0 0 0 0 0 6.0889 3.0025 1.5629 H 0 0 0 0 0 0 3.8439 2.0394 1.5375 H 0 0 0 0 0 0 5.5129 -1.9269 1.2495 H 0 0 0 0 0 0 9.6198 0.0884 0.2691 H 0 0 0 0 0 0 10.0394 -1.4606 -0.2095 H 0 0 0 0 0 0 0.2035 0.3284 0.6269 H 0 0 0 0 0 0 0.5860 -1.1483 1.4559 H 0 0 0 0 0 0 -0.6939 -1.6297 -0.6127 H 0 0 0 0 0 0 0.8971 -2.3458 -0.6906 H 0 0 0 0 0 0 0.4119 -1.2440 -2.8418 H 0 0 0 0 0 0 0.0091 0.2527 -2.0331 H 0 0 0 0 0 0 2.7591 -1.0700 -2.1362 H 0 0 0 0 0 0 2.2983 0.4221 -2.9161 H 0 0 0 0 0 0 1.9981 1.5353 -0.7179 H 0 0 0 0 0 0 3.5881 0.8393 -0.8617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00096115 > 28.1667 > 9.77205e-05 > 1 > ZINC00096115-100 $$$$ ZINC00103479 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.4666 -0.5500 -0.5134 C 0 0 0 0 0 0 2.5268 0.8496 -0.2829 O 0 0 0 0 0 0 1.3538 1.5399 -0.0577 C 0 0 0 0 0 0 0.1118 0.8879 0.1586 C 0 0 0 0 0 0 -1.0574 1.6271 0.4255 C 0 0 0 0 0 0 -1.0150 3.0366 0.4757 C 0 0 0 0 0 0 0.2139 3.6921 0.2669 C 0 0 0 0 0 0 1.3875 2.9577 0.0022 C 0 0 0 0 0 0 2.9055 3.9033 -0.2577 S 0 0 0 0 0 0 3.8015 3.1734 -1.1665 O 0 0 0 0 0 0 2.5328 5.2927 -0.5654 O 0 0 0 0 0 0 3.6614 3.9322 1.2994 N 0 0 0 0 0 0 3.0766 4.7664 2.3635 C 0 0 0 0 0 0 2.2566 3.9116 3.3467 C 0 0 0 0 0 0 3.0557 2.8481 3.8503 O 0 0 0 0 0 0 3.4864 1.9689 2.8186 C 0 0 0 0 0 0 4.3484 2.7244 1.7889 C 0 0 0 0 0 0 -2.2363 3.8416 0.7985 C 0 0 0 0 0 0 -2.1734 4.8758 1.4499 O 0 0 0 0 0 0 -3.3793 3.4050 0.2870 N 0 0 0 0 0 0 1.8033 -0.7916 -1.3451 H 0 0 0 0 0 0 3.4618 -0.9122 -0.7712 H 0 0 0 0 0 0 2.1426 -1.0868 0.3790 H 0 0 0 0 0 0 0.0308 -0.1881 0.1435 H 0 0 0 0 0 0 -1.9819 1.1004 0.6143 H 0 0 0 0 0 0 0.2607 4.7712 0.3154 H 0 0 0 0 0 0 3.8872 5.2603 2.8999 H 0 0 0 0 0 0 2.4622 5.5597 1.9362 H 0 0 0 0 0 0 1.3582 3.5138 2.8739 H 0 0 0 0 0 0 1.9219 4.5260 4.1828 H 0 0 0 0 0 0 2.6211 1.5026 2.3500 H 0 0 0 0 0 0 4.0671 1.1616 3.2652 H 0 0 0 0 0 0 4.6178 2.0730 0.9566 H 0 0 0 0 0 0 5.2853 3.0289 2.2557 H 0 0 0 0 0 0 -3.3918 2.5916 -0.3040 H 0 0 0 0 0 0 -4.2079 3.9499 0.4631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00103479 > -13.39 > 0.000148188 > 1 > ZINC00103479-101 $$$$ ZINC00113916 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.6414 -6.3226 0.1827 C 0 0 0 0 0 0 -4.5316 -4.8200 0.0251 C 0 0 0 0 0 0 -5.6527 -4.0010 0.2659 C 0 0 0 0 0 0 -5.5534 -2.6046 0.1135 C 0 0 0 0 0 0 -4.3320 -2.0100 -0.2701 C 0 0 0 0 0 0 -3.2147 -2.8392 -0.5309 C 0 0 0 0 0 0 -3.3143 -4.2364 -0.3794 C 0 0 0 0 0 0 -4.2522 -0.5195 -0.4328 C 0 0 0 0 0 0 -5.2111 0.1162 -0.8614 O 0 0 0 0 0 0 -3.0885 0.0178 -0.0463 N 0 0 0 0 0 0 -2.7422 1.3890 -0.0102 C 0 0 0 0 0 0 -1.3988 1.8365 0.0197 C 0 0 0 0 0 0 -1.3602 3.1423 0.1091 N 0 0 0 0 0 0 -2.7100 3.5332 0.1466 O 0 0 0 0 0 0 -3.5556 2.4126 0.0698 N 0 0 0 0 0 0 -0.2902 0.9681 -0.1241 N 0 0 0 0 0 0 0.9017 1.1031 0.4709 C 0 0 0 0 0 0 1.1394 1.9186 1.3548 O 0 0 0 0 0 0 1.9822 0.1163 0.0485 C 0 0 0 0 0 0 -4.9664 -6.7760 -0.7540 H 0 0 0 0 0 0 -3.6816 -6.7583 0.4613 H 0 0 0 0 0 0 -5.3642 -6.5804 0.9575 H 0 0 0 0 0 0 -6.5953 -4.4384 0.5632 H 0 0 0 0 0 0 -6.4208 -1.9836 0.2930 H 0 0 0 0 0 0 -2.2782 -2.4206 -0.8661 H 0 0 0 0 0 0 -2.4563 -4.8612 -0.5837 H 0 0 0 0 0 0 -2.4024 -0.6295 0.2987 H 0 0 0 0 0 0 -0.4019 0.2058 -0.7695 H 0 0 0 0 0 0 1.7101 -0.8998 0.3334 H 0 0 0 0 0 0 2.1408 0.1541 -1.0292 H 0 0 0 0 0 0 2.9268 0.3621 0.5356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00113916 > -27.9607 > 0.000143356 > 1 > ZINC00113916-102 $$$$ ZINC00115314 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.4155 -9.9344 1.2713 C 0 0 0 0 0 0 -4.7528 -9.1330 -0.0014 C 0 0 0 0 0 0 -6.2818 -8.9191 -0.0304 C 0 0 0 0 0 0 -4.3716 -9.9614 -1.2441 C 0 0 0 0 0 0 -3.9625 -7.8119 -0.0018 C 0 0 0 0 0 0 -2.5498 -7.8436 0.0231 C 0 0 0 0 0 0 -1.7966 -6.6535 0.0236 C 0 0 0 0 0 0 -2.4256 -5.3882 -0.0008 C 0 0 0 0 0 0 -3.8382 -5.3600 -0.0257 C 0 0 0 0 0 0 -4.5968 -6.5471 -0.0263 C 0 0 0 0 0 0 -1.6364 -4.1342 -0.0004 C 0 0 0 0 0 0 -2.2378 -2.9151 -0.0246 N 0 0 0 0 0 0 -1.1764 -2.1051 -0.0138 C 0 0 0 0 0 0 0.0089 -2.7773 0.0135 O 0 0 0 0 0 0 -0.3093 -4.1427 0.0221 N 0 0 0 0 0 0 -1.1204 -0.6035 -0.0304 C 0 0 0 0 0 0 -2.1380 0.0920 -0.0604 O 0 0 0 0 0 0 0.1160 -0.0811 -0.0103 N 0 0 0 0 0 0 0.3220 1.3028 -0.0070 N 0 0 0 0 0 0 -4.6567 -9.3639 2.1691 H 0 0 0 0 0 0 -4.9771 -10.8680 1.3156 H 0 0 0 0 0 0 -3.3587 -10.1951 1.3260 H 0 0 0 0 0 0 -6.5965 -8.3803 -0.9250 H 0 0 0 0 0 0 -6.8149 -9.8704 -0.0295 H 0 0 0 0 0 0 -6.6273 -8.3614 0.8410 H 0 0 0 0 0 0 -3.3137 -10.2228 -1.2562 H 0 0 0 0 0 0 -4.9317 -10.8960 -1.2879 H 0 0 0 0 0 0 -4.5811 -9.4105 -2.1618 H 0 0 0 0 0 0 -2.0264 -8.7878 0.0424 H 0 0 0 0 0 0 -0.7182 -6.7162 0.0431 H 0 0 0 0 0 0 -4.3518 -4.4093 -0.0446 H 0 0 0 0 0 0 -5.6713 -6.4530 -0.0459 H 0 0 0 0 0 0 0.9113 -0.7060 0.0265 H 0 0 0 0 0 0 0.4380 1.6282 -0.9655 H 0 0 0 0 0 0 -0.5222 1.7463 0.3590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00115314 > 41.0698 > 7.97225e-05 > 1 > ZINC00115314-103 $$$$ ZINC00115943 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 2.8228 -1.7256 -2.9015 C 0 0 0 0 0 0 2.3442 -2.3604 -1.6063 C 0 0 0 0 0 0 2.8623 -3.3800 -1.1582 O 0 0 0 0 0 0 1.3305 -1.6898 -1.0483 O 0 0 0 0 0 0 0.7745 -2.1681 0.1762 C 0 0 0 0 0 0 -0.3684 -1.2565 0.6344 C 0 0 0 0 0 0 -0.8968 -1.4606 1.7247 O 0 0 0 0 0 0 -0.7160 -0.2617 -0.2021 N 0 0 0 0 0 0 -1.7188 0.7344 -0.0620 C 0 0 0 0 0 0 -1.6019 1.8878 -0.8695 C 0 0 0 0 0 0 -2.5678 2.9112 -0.7961 C 0 0 0 0 0 0 -3.6612 2.7771 0.0783 C 0 0 0 0 0 0 -3.7984 1.6293 0.8806 C 0 0 0 0 0 0 -2.8308 0.6070 0.8082 C 0 0 0 0 0 0 -4.8725 4.0929 0.1644 S 0 0 0 0 0 0 -5.2125 4.5346 -1.1939 O 0 0 0 0 0 0 -5.9116 3.7204 1.1327 O 0 0 0 0 0 0 -3.9936 5.3568 0.8816 N 0 0 0 0 0 0 2.0149 -1.7001 -3.6320 H 0 0 0 0 0 0 3.1668 -0.7078 -2.7200 H 0 0 0 0 0 0 3.6491 -2.3009 -3.3192 H 0 0 0 0 0 0 1.5366 -2.1970 0.9572 H 0 0 0 0 0 0 0.3867 -3.1809 0.0520 H 0 0 0 0 0 0 -0.1270 -0.2054 -1.0201 H 0 0 0 0 0 0 -0.7685 2.0034 -1.5473 H 0 0 0 0 0 0 -2.4843 3.8000 -1.4050 H 0 0 0 0 0 0 -4.6458 1.5334 1.5440 H 0 0 0 0 0 0 -2.9685 -0.2693 1.4244 H 0 0 0 0 0 0 -3.8826 5.1519 1.8720 H 0 0 0 0 0 0 -4.5206 6.2177 0.7533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00115943 > -37.7696 > 5.98505e-05 > 1 > ZINC00115943-104 $$$$ ZINC00116764 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.5927 9.2370 1.0460 C 0 0 0 0 0 0 1.1344 9.2570 0.5769 C 0 0 2 0 0 0 1.0984 8.9560 -0.4719 H 0 0 0 0 0 0 0.4782 10.6464 0.7459 C 0 0 2 0 0 0 0.6014 11.0012 1.7709 H 0 0 0 0 0 0 -1.0065 10.5408 0.3974 C 0 0 1 0 0 0 -1.1378 10.2702 -0.6528 H 0 0 0 0 0 0 -1.6457 9.4788 1.2942 C 0 0 2 0 0 0 -1.5334 9.7300 2.3513 H 0 0 0 0 0 0 -0.9272 8.1477 1.0113 C 0 0 1 0 0 0 -1.0102 7.8754 -0.0440 H 0 0 0 0 0 0 0.4171 8.2920 1.3539 O 0 0 0 0 0 0 -1.5697 7.1121 1.7999 N 0 0 0 0 0 0 -1.3156 5.7941 1.6649 C 0 0 0 0 0 0 -1.9423 4.8994 2.5553 C 0 0 0 0 0 0 -1.7141 3.5131 2.4567 C 0 0 0 0 0 0 -0.8509 2.9919 1.4674 C 0 0 0 0 0 0 -0.2197 3.8909 0.5760 C 0 0 0 0 0 0 -0.4501 5.2775 0.6736 C 0 0 0 0 0 0 -0.6314 1.5181 1.3950 C 0 0 0 0 0 0 -1.1749 0.7145 2.1506 O 0 0 0 0 0 0 0.3180 0.9912 0.3246 C 0 0 0 0 0 0 -3.0131 9.3777 0.9629 O 0 0 0 0 0 0 -1.6512 11.7744 0.6399 O 0 0 0 0 0 0 1.0118 11.5960 -0.1466 O 0 0 0 0 0 0 3.0298 8.2471 0.9180 H 0 0 0 0 0 0 3.1943 9.9449 0.4751 H 0 0 0 0 0 0 2.6715 9.5048 2.0996 H 0 0 0 0 0 0 -1.8929 7.4039 2.7120 H 0 0 0 0 0 0 -2.6096 5.2631 3.3230 H 0 0 0 0 0 0 -2.2077 2.8460 3.1503 H 0 0 0 0 0 0 0.4523 3.5385 -0.1921 H 0 0 0 0 0 0 0.0630 5.9306 -0.0161 H 0 0 0 0 0 0 0.3897 -0.0943 0.3899 H 0 0 0 0 0 0 1.3145 1.4098 0.4617 H 0 0 0 0 0 0 -0.0467 1.2521 -0.6683 H 0 0 0 0 0 0 -3.2363 8.4626 1.0856 H 0 0 0 0 0 0 -2.5738 11.5482 0.7018 H 0 0 0 0 0 0 0.3732 12.3012 -0.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00116764 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 6.75609 > 7.61946e-05 > 1 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > ZINC00116764-105 $$$$ ZINC00116788 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.5871 1.8398 0.1212 C 0 0 0 0 0 0 0.0998 1.4607 0.0491 C 0 0 0 0 0 0 -0.0989 0.0035 -0.0263 N 0 0 0 0 0 0 0.0805 -0.7715 1.2110 C 0 0 0 0 0 0 -1.2676 -0.9729 1.9123 C 0 0 0 0 0 0 -0.2740 -0.8037 -1.5521 S 0 0 0 0 0 0 -0.8375 -2.1341 -1.2815 O 0 0 0 0 0 0 -0.9398 0.1280 -2.4741 O 0 0 0 0 0 0 1.4191 -1.0172 -2.0906 C 0 0 0 0 0 0 2.1894 -2.0751 -1.5660 C 0 0 0 0 0 0 3.5259 -2.2447 -1.9821 C 0 0 0 0 0 0 4.0781 -1.3528 -2.9240 C 0 0 0 0 0 0 3.2975 -0.2980 -3.4537 C 0 0 0 0 0 0 1.9623 -0.1289 -3.0401 C 0 0 0 0 0 0 3.8809 0.5801 -4.3998 N 0 0 0 0 0 0 3.3275 1.3270 -4.7868 H 0 0 0 0 0 0 5.1498 0.4872 -4.8349 C 0 0 0 0 0 0 5.6112 1.2811 -5.6510 O 0 0 0 0 0 0 6.0182 -0.6862 -4.2449 C 0 0 0 0 0 0 7.1890 -0.8511 -4.5791 O 0 0 0 0 0 0 5.4181 -1.4969 -3.3557 N 0 0 0 0 0 0 5.9769 -2.2477 -2.9856 H 0 0 0 0 0 0 2.0735 1.4228 1.0025 H 0 0 0 0 0 0 2.1339 1.4989 -0.7561 H 0 0 0 0 0 0 1.7005 2.9231 0.1720 H 0 0 0 0 0 0 -0.3648 1.9368 -0.8154 H 0 0 0 0 0 0 -0.4274 1.8479 0.9218 H 0 0 0 0 0 0 0.5184 -1.7414 0.9741 H 0 0 0 0 0 0 0.7787 -0.2698 1.8805 H 0 0 0 0 0 0 -1.7216 -0.0198 2.1841 H 0 0 0 0 0 0 -1.9688 -1.5045 1.2675 H 0 0 0 0 0 0 -1.1493 -1.5579 2.8244 H 0 0 0 0 0 0 1.7443 -2.7524 -0.8515 H 0 0 0 0 0 0 4.1125 -3.0572 -1.5777 H 0 0 0 0 0 0 1.3486 0.6694 -3.4320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC00116788 > 2.74364 > 6.67809e-05 > 1 > ZINC00116788-106 $$$$ ZINC00118623 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 6.3957 10.0059 -1.7767 C 0 0 0 0 0 0 6.4647 8.5315 -2.1590 C 0 0 0 0 0 0 7.4333 8.1335 -2.8041 O 0 0 0 0 0 0 5.3445 7.6471 -1.7257 C 0 0 0 0 0 0 5.3852 6.2727 -2.0506 C 0 0 0 0 0 0 4.3450 5.4080 -1.6574 C 0 0 0 0 0 0 3.2403 5.9034 -0.9292 C 0 0 0 0 0 0 3.1971 7.2735 -0.6031 C 0 0 0 0 0 0 4.2368 8.1396 -0.9960 C 0 0 0 0 0 0 2.2187 5.1189 -0.5342 N 0 0 0 0 0 0 2.2093 3.6774 -0.6020 C 0 0 2 0 0 0 2.3959 3.3816 -1.6366 H 0 0 0 0 0 0 0.7981 3.2161 -0.1510 C 0 0 1 0 0 0 0.0855 3.4999 -0.9277 H 0 0 0 0 0 0 0.7534 1.6925 0.0373 C 0 0 1 0 0 0 0.7857 1.2026 -0.9379 H 0 0 0 0 0 0 1.9222 1.2122 0.8972 C 0 0 2 0 0 0 1.8451 1.6223 1.9066 H 0 0 0 0 0 0 3.2289 1.7012 0.2601 C 0 0 0 0 0 0 3.1943 3.1214 0.2222 O 0 0 0 0 0 0 1.8612 -0.2020 0.9643 O 0 0 0 0 0 0 -0.4373 1.3281 0.7138 O 0 0 0 0 0 0 0.3779 3.8407 1.0471 O 0 0 0 0 0 0 6.3604 10.1157 -0.6934 H 0 0 0 0 0 0 7.2768 10.5298 -2.1466 H 0 0 0 0 0 0 5.5117 10.4699 -2.2129 H 0 0 0 0 0 0 6.2227 5.8712 -2.6041 H 0 0 0 0 0 0 4.4183 4.3627 -1.9155 H 0 0 0 0 0 0 2.3611 7.6733 -0.0477 H 0 0 0 0 0 0 4.1625 9.1819 -0.7252 H 0 0 0 0 0 0 1.6076 5.4576 0.2027 H 0 0 0 0 0 0 3.3670 1.2963 -0.7439 H 0 0 0 0 0 0 4.0857 1.3887 0.8573 H 0 0 0 0 0 0 2.5627 -0.4998 1.5259 H 0 0 0 0 0 0 -0.2935 0.4237 0.9713 H 0 0 0 0 0 0 -0.2857 3.2440 1.3805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00118623 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 12.5382 > 7.19339e-05 > 1 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC00118623-107 $$$$ ZINC00125232 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 7.4057 1.2278 0.3353 C 0 0 0 0 0 0 6.1558 1.7639 -0.0615 O 0 0 0 0 0 0 5.0398 1.0817 0.2144 C 0 0 0 0 0 0 4.9903 -0.0014 0.7988 O 0 0 0 0 0 0 3.7869 1.7955 -0.2816 C 0 0 0 0 0 0 2.4872 1.0410 0.0596 C 0 0 0 0 0 0 1.2377 1.8543 -0.2677 C 0 0 0 0 0 0 1.3169 2.8269 -1.0151 O 0 0 0 0 0 0 0.0966 1.4161 0.2910 N 0 0 0 0 0 0 -1.2142 1.9550 0.1856 C 0 0 0 0 0 0 -2.2956 1.0890 0.4631 C 0 0 0 0 0 0 -3.6222 1.5595 0.3953 C 0 0 0 0 0 0 -3.8697 2.9034 0.0620 C 0 0 0 0 0 0 -2.8034 3.7821 -0.2041 C 0 0 0 0 0 0 -1.4770 3.3102 -0.1381 C 0 0 0 0 0 0 -5.5626 3.4791 -0.0306 S 0 0 0 0 0 0 -6.3098 2.9911 1.1353 O 0 0 0 0 0 0 -5.5630 4.8998 -0.4019 O 0 0 0 0 0 0 -6.1639 2.6409 -1.3797 N 0 0 0 0 0 0 7.4484 1.1018 1.4180 H 0 0 0 0 0 0 7.5797 0.2589 -0.1346 H 0 0 0 0 0 0 8.2102 1.9003 0.0381 H 0 0 0 0 0 0 3.8659 1.9332 -1.3602 H 0 0 0 0 0 0 3.7659 2.7922 0.1600 H 0 0 0 0 0 0 2.4719 0.7933 1.1222 H 0 0 0 0 0 0 2.4489 0.1000 -0.4901 H 0 0 0 0 0 0 0.1775 0.5589 0.8141 H 0 0 0 0 0 0 -2.1207 0.0547 0.7220 H 0 0 0 0 0 0 -4.4564 0.9035 0.5985 H 0 0 0 0 0 0 -3.0042 4.8142 -0.4528 H 0 0 0 0 0 0 -0.6759 4.0084 -0.3323 H 0 0 0 0 0 0 -7.1783 2.7200 -1.3718 H 0 0 0 0 0 0 -5.7802 3.0652 -2.2211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00125232 > -45.3353 > 6.57462e-05 > 1 > ZINC00125232-108 $$$$ ZINC00130863 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.5099 -0.2655 0.1454 C 0 0 0 0 0 0 2.4240 1.1510 0.1363 O 0 0 0 0 0 0 1.1744 1.7352 0.1025 C 0 0 0 0 0 0 -0.0360 0.9982 0.1235 C 0 0 0 0 0 0 -1.2777 1.6580 0.0889 C 0 0 0 0 0 0 -1.3290 3.0636 0.0358 C 0 0 0 0 0 0 -0.1295 3.8031 0.0102 C 0 0 0 0 0 0 1.1271 3.1475 0.0422 C 0 0 0 0 0 0 2.3351 3.8139 0.0211 O 0 0 0 0 0 0 2.3298 5.2214 -0.1609 C 0 0 0 0 0 0 -2.6654 3.7794 0.0024 C 0 0 0 0 0 0 -3.0882 4.1409 -1.4279 C 0 0 0 0 0 0 -4.3721 4.8282 -1.4719 N 0 0 0 0 0 0 -4.9227 5.2535 -2.6634 C 0 0 0 0 0 0 -6.1404 5.8676 -2.6537 N 0 0 0 0 0 0 -6.9139 5.5002 -2.1222 H 0 0 0 0 0 0 -6.3627 6.1217 -3.9730 N 0 0 0 0 0 0 -7.1767 6.6202 -4.2970 H 0 0 0 0 0 0 -5.3262 5.6953 -4.6920 C 0 0 0 0 0 0 -5.2575 5.8077 -5.9070 O 0 0 0 0 0 0 -4.4012 5.1318 -3.8305 N 0 0 0 0 0 0 3.5591 -0.5607 0.1496 H 0 0 0 0 0 0 2.0458 -0.6872 1.0378 H 0 0 0 0 0 0 2.0496 -0.6989 -0.7435 H 0 0 0 0 0 0 -0.0385 -0.0796 0.1650 H 0 0 0 0 0 0 -2.1882 1.0763 0.1014 H 0 0 0 0 0 0 -0.1940 4.8789 -0.0360 H 0 0 0 0 0 0 1.8363 5.5021 -1.0924 H 0 0 0 0 0 0 1.8462 5.7290 0.6745 H 0 0 0 0 0 0 3.3579 5.5797 -0.2125 H 0 0 0 0 0 0 -3.4196 3.1449 0.4700 H 0 0 0 0 0 0 -2.5927 4.6791 0.6150 H 0 0 0 0 0 0 -2.3316 4.7757 -1.8933 H 0 0 0 0 0 0 -3.1491 3.2385 -2.0392 H 0 0 0 0 0 0 -4.7516 5.0927 -0.5778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC00130863 > -27.253 > 0.000129444 > 1 > ZINC00130863-109 $$$$ ZINC00134232 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -1.9490 -0.0276 -0.1958 C 0 0 0 0 0 0 -2.2087 1.4605 -0.0062 C 0 0 0 0 0 0 -3.2497 1.8261 0.5320 O 0 0 0 0 0 0 -1.2403 2.2864 -0.4383 N 0 0 0 0 0 0 -1.2020 3.7066 -0.4022 C 0 0 0 0 0 0 0.0676 4.3244 -0.4523 C 0 0 0 0 0 0 0.1797 5.7290 -0.4348 C 0 0 0 0 0 0 -0.9834 6.5204 -0.3794 C 0 0 0 0 0 0 -2.2550 5.9201 -0.3459 C 0 0 0 0 0 0 -2.3655 4.5155 -0.3615 C 0 0 0 0 0 0 -0.8514 8.3060 -0.3302 S 0 0 0 0 0 0 0.5587 8.6870 -0.4931 O 0 0 0 0 0 0 -1.8933 8.8803 -1.1915 O 0 0 0 0 0 0 -1.2897 8.6741 1.2821 N 0 0 1 0 0 0 -0.4655 8.1576 2.3004 N 0 0 0 0 0 0 0.5234 8.9152 2.8971 C 0 0 0 0 0 0 1.3456 8.4868 3.6991 O 0 0 0 0 0 0 0.4485 10.1922 2.4799 O 0 0 0 0 0 0 1.4143 11.1208 2.9415 C 0 0 0 0 0 0 -2.8041 -0.6082 0.1523 H 0 0 0 0 0 0 -1.7892 -0.2593 -1.2488 H 0 0 0 0 0 0 -1.0736 -0.3400 0.3734 H 0 0 0 0 0 0 -0.4100 1.8327 -0.7840 H 0 0 0 0 0 0 0.9682 3.7288 -0.4947 H 0 0 0 0 0 0 1.1507 6.2028 -0.4631 H 0 0 0 0 0 0 -3.1385 6.5414 -0.3120 H 0 0 0 0 0 0 -3.3538 4.0790 -0.3487 H 0 0 0 0 0 0 -1.2740 9.6909 1.3717 H 0 0 0 0 0 0 -0.5047 7.1702 2.5041 H 0 0 0 0 0 0 1.3798 11.2093 4.0281 H 0 0 0 0 0 0 2.4187 10.8109 2.6499 H 0 0 0 0 0 0 1.2223 12.1036 2.5117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00134232 > -41.9237 > 8.41822e-05 > 1 > 14_R_11_15_28 > 14_R_11_15_28 > ZINC00134232-110 $$$$ ZINC00134422 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.5194 3.2112 -1.2842 C 0 0 0 0 0 0 5.6431 3.6047 -0.5235 C 0 0 0 0 0 0 5.6560 3.5989 0.8606 C 0 0 0 0 0 0 4.5465 3.1966 1.6374 C 0 0 0 0 0 0 3.4227 2.8018 0.8774 C 0 0 0 0 0 0 3.4100 2.8099 -0.5067 C 0 0 0 0 0 0 2.0691 2.3371 -0.9319 C 0 0 0 0 0 0 1.6955 2.2180 -2.0991 O 0 0 0 0 0 0 1.3720 2.0819 0.2004 N 0 0 0 0 0 0 2.0891 2.3256 1.3253 C 0 0 0 0 0 0 1.7372 2.2206 2.5000 O 0 0 0 0 0 0 0.0131 1.5324 0.2055 C 0 0 0 0 0 0 -0.0089 0.0810 -0.3022 C 0 0 0 0 0 0 0.8957 -0.6914 0.4607 O 0 0 0 0 0 0 6.9978 4.0709 1.2884 C 0 0 0 0 0 0 7.3714 4.1642 2.4573 O 0 0 0 0 0 0 7.6939 4.3259 0.1529 N 0 0 0 0 0 0 6.9758 4.0819 -0.9688 C 0 0 0 0 0 0 7.3276 4.2127 -2.1415 O 0 0 0 0 0 0 9.0527 4.8754 0.1382 C 0 0 0 0 0 0 9.0654 6.3318 -0.3553 C 0 0 0 0 0 0 8.1753 7.0965 0.4320 O 0 0 0 0 0 0 4.5093 3.2166 -2.3657 H 0 0 0 0 0 0 4.5566 3.1912 2.7191 H 0 0 0 0 0 0 -0.6283 2.1542 -0.4209 H 0 0 0 0 0 0 -0.4132 1.5747 1.2097 H 0 0 0 0 0 0 -1.0134 -0.3339 -0.2054 H 0 0 0 0 0 0 0.2580 0.0225 -1.3590 H 0 0 0 0 0 0 0.8134 -1.6006 0.2100 H 0 0 0 0 0 0 9.4976 4.8231 1.1339 H 0 0 0 0 0 0 9.6822 4.2599 -0.5061 H 0 0 0 0 0 0 10.0717 6.7458 -0.2731 H 0 0 0 0 0 0 8.7790 6.4008 -1.4063 H 0 0 0 0 0 0 8.2531 8.0082 0.1888 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00134422 > 30.3591 > 0.000120653 > 1 > ZINC00134422-111 $$$$ ZINC00135497 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5921 6.6604 -2.7048 C 0 0 0 0 0 0 -1.3808 6.2328 -2.1306 C 0 0 0 0 0 0 -0.1865 6.2495 -2.8874 C 0 0 0 0 0 0 -0.2278 6.6975 -4.2233 C 0 0 0 0 0 0 -1.4383 7.1316 -4.8117 C 0 0 0 0 0 0 -2.6214 7.1094 -4.0384 C 0 0 0 0 0 0 -1.4631 7.6011 -6.2107 N 0 3 0 0 0 0 -0.4085 7.6092 -6.8380 O 0 0 0 0 0 0 -2.5363 7.9652 -6.6806 O 0 5 0 0 0 0 1.0006 5.8514 -2.3843 N 0 0 0 0 0 0 1.1572 5.2155 -1.0879 C 0 0 2 0 0 0 0.6891 5.8395 -0.3229 H 0 0 0 0 0 0 2.6479 4.9945 -0.7631 C 0 0 1 0 0 0 2.9477 5.7371 -0.0211 H 0 0 0 0 0 0 2.6835 3.5821 -0.1674 C 0 0 1 0 0 0 3.1987 3.5530 0.7935 H 0 0 0 0 0 0 1.2011 3.2042 -0.0199 C 0 0 1 0 0 0 0.8480 3.5719 0.9458 H 0 0 0 0 0 0 0.5764 3.9601 -1.0496 O 0 0 0 0 0 0 0.8820 1.7072 -0.1650 C 0 0 0 0 0 0 -0.3657 1.4120 0.4390 O 0 0 0 0 0 0 3.3813 2.7623 -1.0838 O 0 0 0 0 0 0 3.4883 5.1094 -1.9160 O 0 0 0 0 0 0 -3.5011 6.6374 -2.1212 H 0 0 0 0 0 0 -1.3942 5.8778 -1.1108 H 0 0 0 0 0 0 0.6779 6.7147 -4.8118 H 0 0 0 0 0 0 -3.5578 7.4342 -4.4699 H 0 0 0 0 0 0 1.6749 5.5138 -3.0596 H 0 0 0 0 0 0 1.6478 1.1118 0.3338 H 0 0 0 0 0 0 0.8841 1.4159 -1.2162 H 0 0 0 0 0 0 -0.6155 0.5346 0.1919 H 0 0 0 0 0 0 3.6383 3.3991 -1.7541 H 0 0 0 0 0 0 3.4386 6.0144 -2.1925 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00135497 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 22.5847 > 5.9522e-05 > 1 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00135497-112 $$$$ ZINC00135642 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.9041 -1.3011 8.8832 C 0 0 0 0 0 0 -4.3979 -0.0376 8.1826 C 0 0 1 0 0 0 -3.4866 0.3103 8.6733 H 0 0 0 0 0 0 -4.1263 -0.2678 6.6903 C 0 0 0 0 0 0 -3.7607 0.9877 6.0703 N 0 0 0 0 0 0 -3.0379 1.3520 4.9568 C 0 0 0 0 0 0 -2.4436 0.4258 4.1883 N 0 0 0 0 0 0 -2.4469 -0.5767 4.2991 H 0 0 0 0 0 0 -1.8188 1.1289 3.1803 C 0 0 0 0 0 0 -2.0706 2.4352 3.3975 C 0 0 0 0 0 0 -2.8556 2.6053 4.5403 N 0 0 0 0 0 0 -1.5297 3.3712 2.4845 N 0 0 0 0 0 0 -0.7755 2.9521 1.4160 C 0 0 0 0 0 0 -0.3065 3.7757 0.6243 O 0 0 0 0 0 0 -0.5523 1.5985 1.2455 N 0 0 0 0 0 0 -1.0320 0.6250 2.0733 C 0 0 0 0 0 0 -0.8492 -0.5879 1.9490 O 0 0 0 0 0 0 0.2629 1.1940 0.0845 C 0 0 0 0 0 0 -1.7860 4.7981 2.6942 C 0 0 0 0 0 0 -5.3852 0.9702 8.2856 O 0 0 0 0 0 0 -5.0936 -1.1220 9.9418 H 0 0 0 0 0 0 -5.8309 -1.6602 8.4337 H 0 0 0 0 0 0 -4.1703 -2.1048 8.8139 H 0 0 0 0 0 0 -5.0141 -0.6612 6.1929 H 0 0 0 0 0 0 -3.3255 -0.9956 6.5561 H 0 0 0 0 0 0 -4.2242 1.7547 6.5478 H 0 0 0 0 0 0 0.4102 0.1174 -0.0120 H 0 0 0 0 0 0 1.2545 1.6456 0.1428 H 0 0 0 0 0 0 -0.2029 1.5340 -0.8419 H 0 0 0 0 0 0 -0.8477 5.3392 2.8220 H 0 0 0 0 0 0 -2.3077 5.2219 1.8352 H 0 0 0 0 0 0 -2.3978 4.9862 3.5767 H 0 0 0 0 0 0 -5.5199 1.1783 9.1986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00135642 > 2_S_20_4_1_3 > -39.8097 > 0.000104625 > 1 > 2_S_20_4_1_3 > 2_S_20_4_1_3 > ZINC00135642-113 $$$$ ZINC00137425 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.5108 0.9395 -4.7122 C 0 0 0 0 0 0 4.2625 0.2934 -4.5184 O 0 0 0 0 0 0 3.5097 0.6230 -3.4098 C 0 0 0 0 0 0 3.9382 1.5326 -2.4127 C 0 0 0 0 0 0 3.1282 1.8311 -1.2951 C 0 0 0 0 0 0 1.8502 1.2235 -1.1826 C 0 0 0 0 0 0 1.4323 0.3078 -2.1691 C 0 0 0 0 0 0 2.2501 -0.0014 -3.2824 C 0 0 0 0 0 0 1.8867 -0.8881 -4.2753 O 0 0 0 0 0 0 0.6550 -1.5816 -4.1462 C 0 0 0 0 0 0 0.8972 1.5092 -0.0282 C 0 0 0 0 0 0 1.1585 0.7072 1.1013 O 0 0 0 0 0 0 3.6693 2.7950 -0.2430 C 0 0 0 0 0 0 4.1824 2.0318 0.9795 C 0 0 0 0 0 0 3.4936 1.9732 1.9989 O 0 0 0 0 0 0 5.3725 1.4258 0.8773 N 0 0 0 0 0 0 5.8929 0.7075 1.9515 N 0 0 0 0 0 0 5.3927 2.0209 -4.7917 H 0 0 0 0 0 0 6.2087 0.7072 -3.9069 H 0 0 0 0 0 0 5.9548 0.5878 -5.6434 H 0 0 0 0 0 0 4.9008 2.0121 -2.4905 H 0 0 0 0 0 0 0.4653 -0.1544 -2.0469 H 0 0 0 0 0 0 0.5358 -2.2608 -4.9902 H 0 0 0 0 0 0 0.6276 -2.1808 -3.2350 H 0 0 0 0 0 0 -0.1920 -0.8944 -4.1549 H 0 0 0 0 0 0 -0.1271 1.3147 -0.3488 H 0 0 0 0 0 0 0.9189 2.5608 0.2546 H 0 0 0 0 0 0 1.9380 1.0461 1.5377 H 0 0 0 0 0 0 4.4811 3.3938 -0.6569 H 0 0 0 0 0 0 2.9050 3.5097 0.0599 H 0 0 0 0 0 0 5.8974 1.4538 0.0149 H 0 0 0 0 0 0 5.4438 1.0515 2.8015 H 0 0 0 0 0 0 5.6305 -0.2723 1.8546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00137425 > 12.2265 > 5.09598e-05 > 1 > ZINC00137425-114 $$$$ ZINC00142119 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6574 1.5054 2.8500 C 0 0 0 0 0 0 -1.8214 1.0542 1.8087 C 0 0 0 0 0 0 -0.8516 1.9208 1.2700 C 0 0 0 0 0 0 -0.6973 3.2254 1.7774 C 0 0 0 0 0 0 -1.5329 3.6734 2.8211 C 0 0 0 0 0 0 -2.5130 2.8115 3.3697 C 0 0 0 0 0 0 -3.4259 3.2766 4.4662 C 0 0 0 0 0 0 -4.5784 2.8757 4.5645 O 0 0 0 0 0 0 -2.8936 4.0926 5.3663 N 0 0 0 0 0 0 0.2067 1.3541 -0.0610 S 0 0 0 0 0 0 0.2791 -0.1129 -0.0027 O 0 0 0 0 0 0 1.4324 2.1662 -0.0536 O 0 0 0 0 0 0 -0.6667 1.7641 -1.4965 N 0 0 0 0 0 0 -1.8507 0.9713 -1.8721 C 0 0 0 0 0 0 -3.1520 1.7128 -1.5115 C 0 0 0 0 0 0 -3.1426 3.0209 -2.0694 O 0 0 0 0 0 0 -2.0740 3.8102 -1.5632 C 0 0 0 0 0 0 -0.7226 3.1705 -1.9314 C 0 0 0 0 0 0 -3.4124 0.8465 3.2573 H 0 0 0 0 0 0 -1.9217 0.0525 1.4162 H 0 0 0 0 0 0 0.0566 3.8747 1.3559 H 0 0 0 0 0 0 -1.4234 4.6844 3.1858 H 0 0 0 0 0 0 -1.9232 4.3485 5.3047 H 0 0 0 0 0 0 -3.4779 4.3913 6.1301 H 0 0 0 0 0 0 -1.8202 0.7960 -2.9478 H 0 0 0 0 0 0 -1.8209 -0.0113 -1.4000 H 0 0 0 0 0 0 -3.2918 1.7710 -0.4322 H 0 0 0 0 0 0 -4.0105 1.1691 -1.9066 H 0 0 0 0 0 0 -2.1779 3.9287 -0.4846 H 0 0 0 0 0 0 -2.1414 4.8094 -1.9940 H 0 0 0 0 0 0 0.1047 3.7382 -1.5044 H 0 0 0 0 0 0 -0.5901 3.2015 -3.0133 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00142119 > -26.2519 > 7.87548e-05 > 1 > ZINC00142119-115 $$$$ ZINC00142548 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.1108 3.7124 -2.7404 C 0 0 0 0 0 0 -1.4223 3.4426 -1.4099 C 0 0 0 0 0 0 -1.4386 4.2713 -0.5046 O 0 0 0 0 0 0 -0.7914 2.2082 -1.3076 N 0 0 0 0 0 0 0.3214 1.7556 -0.0893 S 0 0 0 0 0 0 0.5404 0.3123 -0.2629 O 0 0 0 0 0 0 1.4547 2.6902 -0.1535 O 0 0 0 0 0 0 -0.5847 2.0245 1.4351 C 0 0 0 0 0 0 -0.2758 3.1242 2.2568 C 0 0 0 0 0 0 -1.0019 3.3326 3.4460 C 0 0 0 0 0 0 -2.0303 2.4409 3.8254 C 0 0 0 0 0 0 -2.3344 1.3393 2.9856 C 0 0 0 0 0 0 -1.6094 1.1308 1.7954 C 0 0 0 0 0 0 -2.7264 2.7342 5.0304 N 0 0 0 0 0 0 -3.5292 1.9497 5.7701 C 0 0 0 0 0 0 -3.7892 0.7769 5.5080 O 0 0 0 0 0 0 -4.0814 2.6338 6.9786 C 0 0 0 0 0 0 -4.2704 1.7987 8.2292 C 0 0 0 0 0 0 -5.4727 2.2380 7.4314 C 0 0 0 0 0 0 -2.8771 2.9625 -2.9354 H 0 0 0 0 0 0 -2.5887 4.6923 -2.7252 H 0 0 0 0 0 0 -1.3863 3.7001 -3.5545 H 0 0 0 0 0 0 -0.7585 1.5566 -2.0849 H 0 0 0 0 0 0 0.5061 3.8085 1.9608 H 0 0 0 0 0 0 -0.7566 4.1857 4.0616 H 0 0 0 0 0 0 -3.1233 0.6428 3.2269 H 0 0 0 0 0 0 -1.8335 0.2897 1.1560 H 0 0 0 0 0 0 -2.5661 3.6522 5.4111 H 0 0 0 0 0 0 -3.7999 3.6750 7.1255 H 0 0 0 0 0 0 -4.0038 0.7433 8.1896 H 0 0 0 0 0 0 -4.0813 2.2853 9.1836 H 0 0 0 0 0 0 -6.1027 3.0239 7.8422 H 0 0 0 0 0 0 -6.0016 1.4729 6.8643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00142548 > -33.4996 > 9.22981e-05 > 1 > ZINC00142548-116 $$$$ ZINC00142557 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.2880 1.0867 3.1542 C 0 0 0 0 0 0 -1.5909 0.8416 1.9539 C 0 0 0 0 0 0 -0.8892 1.8884 1.3285 C 0 0 0 0 0 0 -0.8833 3.1783 1.8887 C 0 0 0 0 0 0 -1.5788 3.4220 3.0897 C 0 0 0 0 0 0 -2.2797 2.3797 3.7375 C 0 0 0 0 0 0 -2.9661 2.7138 4.9380 N 0 0 0 0 0 0 -3.4848 1.9110 5.8835 C 0 0 0 0 0 0 -3.4331 0.6831 5.8587 O 0 0 0 0 0 0 -4.1347 2.6549 7.0051 C 0 0 0 0 0 0 -4.0242 2.0602 8.3948 C 0 0 0 0 0 0 -5.3416 2.0148 7.6618 C 0 0 0 0 0 0 -0.0109 1.6022 -0.2054 S 0 0 0 0 0 0 -0.1772 0.1960 -0.5943 O 0 0 0 0 0 0 1.3155 2.2278 -0.1355 O 0 0 0 0 0 0 -0.9159 2.5066 -1.3224 N 0 0 0 0 0 0 -2.8243 0.2641 3.6029 H 0 0 0 0 0 0 -1.5930 -0.1449 1.5133 H 0 0 0 0 0 0 -0.3405 3.9682 1.3896 H 0 0 0 0 0 0 -1.5608 4.4174 3.5090 H 0 0 0 0 0 0 -3.0427 3.6979 5.1354 H 0 0 0 0 0 0 -4.1361 3.7414 6.9387 H 0 0 0 0 0 0 -3.4861 1.1203 8.5123 H 0 0 0 0 0 0 -3.9220 2.7554 9.2252 H 0 0 0 0 0 0 -6.1367 2.6792 7.9929 H 0 0 0 0 0 0 -5.6749 1.0448 7.2949 H 0 0 0 0 0 0 -1.7767 2.0026 -1.5228 H 0 0 0 0 0 0 -0.3582 2.6081 -2.1674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00142557 > -18.9252 > 8.57159e-05 > 1 > ZINC00142557-117 $$$$ ZINC00142713 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -6.4306 -5.3621 0.8432 C 0 0 0 0 0 0 -7.2376 -4.8811 -0.3773 C 0 0 0 0 0 0 -8.6288 -5.5351 -0.3905 C 0 0 0 0 0 0 -7.3528 -3.3401 -0.4487 C 0 0 0 0 0 0 -6.0173 -2.6284 -0.6942 C 0 0 0 0 0 0 -5.3274 -2.9573 -1.6562 O 0 0 0 0 0 0 -5.7004 -1.6499 0.1716 N 0 0 0 0 0 0 -4.5356 -0.8365 0.2132 C 0 0 0 0 0 0 -3.2963 -1.2197 -0.3522 C 0 0 0 0 0 0 -2.1754 -0.3731 -0.2493 C 0 0 0 0 0 0 -2.2709 0.8698 0.4117 C 0 0 0 0 0 0 -3.5019 1.2399 1.0006 C 0 0 0 0 0 0 -4.6227 0.3918 0.9019 C 0 0 0 0 0 0 -1.0601 1.7516 0.5191 C 0 0 0 0 0 0 0.0725 1.2788 0.6071 O 0 0 0 0 0 0 -1.2940 3.0688 0.4482 N 0 0 0 0 0 0 -0.2444 3.9838 0.5198 N 0 0 0 0 0 0 -6.8900 -5.0423 1.7789 H 0 0 0 0 0 0 -6.3630 -6.4505 0.8632 H 0 0 0 0 0 0 -5.4087 -4.9812 0.8251 H 0 0 0 0 0 0 -6.7136 -5.2222 -1.2728 H 0 0 0 0 0 0 -9.1898 -5.2515 -1.2817 H 0 0 0 0 0 0 -8.5522 -6.6231 -0.3896 H 0 0 0 0 0 0 -9.2167 -5.2432 0.4803 H 0 0 0 0 0 0 -7.8269 -2.9605 0.4569 H 0 0 0 0 0 0 -8.0086 -3.0635 -1.2750 H 0 0 0 0 0 0 -6.4031 -1.4422 0.8615 H 0 0 0 0 0 0 -3.1788 -2.1657 -0.8605 H 0 0 0 0 0 0 -1.2336 -0.6820 -0.6818 H 0 0 0 0 0 0 -3.5943 2.1681 1.5455 H 0 0 0 0 0 0 -5.5521 0.6967 1.3604 H 0 0 0 0 0 0 -2.2353 3.4107 0.3254 H 0 0 0 0 0 0 0.5173 3.5378 1.0332 H 0 0 0 0 0 0 0.1032 4.1606 -0.4213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC00142713 > 14.5493 > 8.60877e-05 > 1 > ZINC00142713-118 $$$$ ZINC00145631 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.5164 -2.2105 1.0923 C 0 0 0 0 0 0 -4.4983 -1.2494 1.5251 N 0 0 0 0 0 0 -3.8759 -0.4253 0.5583 C 0 0 0 0 0 0 -2.9388 0.4566 0.9714 C 0 0 0 0 0 0 -2.5237 0.5735 2.3668 C 0 0 0 0 0 0 -1.6193 1.3529 2.6837 O 0 0 0 0 0 0 -3.1950 -0.2440 3.2281 N 0 0 0 0 0 0 -4.1667 -1.1495 2.8520 C 0 0 0 0 0 0 -4.7275 -1.8615 3.6901 O 0 0 0 0 0 0 -2.8579 -0.1827 4.6636 C 0 0 0 0 0 0 -2.4963 1.1505 -0.1557 N 0 0 0 0 0 0 -3.1915 0.5994 -1.1716 C 0 0 0 0 0 0 -4.0567 -0.3539 -0.8190 N 0 0 0 0 0 0 -1.5142 2.2195 -0.2644 C 0 0 0 0 0 0 -0.0991 1.6627 -0.4040 C 0 0 0 0 0 0 0.3818 1.4784 -1.5207 O 0 0 0 0 0 0 0.5635 1.3858 0.7266 N 0 0 0 0 0 0 1.8623 0.8836 0.6802 N 0 0 0 0 0 0 -5.2333 -3.2236 1.3813 H 0 0 0 0 0 0 -6.4766 -1.9826 1.5568 H 0 0 0 0 0 0 -5.6645 -2.2081 0.0123 H 0 0 0 0 0 0 -3.7520 0.0146 5.2576 H 0 0 0 0 0 0 -2.4454 -1.1373 4.9940 H 0 0 0 0 0 0 -2.1328 0.5880 4.9284 H 0 0 0 0 0 0 -3.0678 0.9122 -2.1992 H 0 0 0 0 0 0 -1.5887 2.8838 0.5965 H 0 0 0 0 0 0 -1.7454 2.8230 -1.1432 H 0 0 0 0 0 0 0.1220 1.5304 1.6311 H 0 0 0 0 0 0 1.8283 -0.1337 0.7101 H 0 0 0 0 0 0 2.2608 1.1417 -0.2238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00145631 > -1.20483 > 0.000114148 > 1 > ZINC00145631-119 $$$$ ZINC00145631 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.6278 -2.2343 1.0648 C 0 0 0 0 0 0 -4.6387 -1.2795 1.5811 N 0 0 0 0 0 0 -3.8946 -0.4698 0.6957 C 0 0 0 0 0 0 -2.9866 0.4098 1.1545 C 0 0 0 0 0 0 -2.7345 0.5235 2.6245 C 0 0 0 0 0 0 -1.8785 1.3051 3.0394 O 0 0 0 0 0 0 -3.5056 -0.2876 3.4054 N 0 0 0 0 0 0 -4.4425 -1.1787 2.9325 C 0 0 0 0 0 0 -5.1012 -1.8820 3.6963 O 0 0 0 0 0 0 -3.3284 -0.2271 4.8703 C 0 0 0 0 0 0 -2.4193 1.0378 0.0707 N 0 0 0 0 0 0 -2.9767 0.5237 -1.0498 C 0 0 0 0 0 0 -1.3502 2.0595 0.0146 C 0 0 0 0 0 0 -0.0298 1.4528 -0.4699 C 0 0 0 0 0 0 -0.0365 0.7453 -1.4785 O 0 0 0 0 0 0 1.0733 1.6925 0.2487 N 0 0 0 0 0 0 2.2883 1.1206 -0.1221 N 0 0 0 0 0 0 -5.3686 -3.2524 1.3636 H 0 0 0 0 0 0 -6.6184 -2.0174 1.4704 H 0 0 0 0 0 0 -5.7128 -2.2250 -0.0209 H 0 0 0 0 0 0 -4.2727 0.0149 5.3617 H 0 0 0 0 0 0 -2.9971 -1.1939 5.2539 H 0 0 0 0 0 0 -2.6027 0.5122 5.2135 H 0 0 0 0 0 0 -2.7022 0.7827 -2.0650 H 0 0 0 0 0 0 -1.2341 2.5362 0.9873 H 0 0 0 0 0 0 -1.6564 2.8412 -0.6825 H 0 0 0 0 0 0 1.0481 2.2587 1.0870 H 0 0 0 0 0 0 2.1055 0.4308 -0.8526 H 0 0 0 0 0 0 2.8969 1.8344 -0.5208 H 0 0 0 0 0 0 -3.8865 -0.3996 -0.6735 N 0 3 0 0 0 0 -4.4402 -0.9602 -1.3120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 24 1 0 0 0 12 30 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00145631 > 36.8682 > 9.23148e-05 > 1 > ZINC00145631-120 $$$$ ZINC00145677 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.6587 -3.2740 -1.5876 C 0 0 0 0 0 0 1.6051 -2.1021 -1.3582 C 0 0 0 0 0 0 1.2774 -0.7881 -1.3700 C 0 0 0 0 0 0 -0.0473 -0.2525 -1.6545 C 0 0 0 0 0 0 -0.8773 -0.7606 -2.4043 O 0 0 0 0 0 0 -0.2195 0.9270 -1.0309 N 0 0 0 0 0 0 -1.3445 1.7983 -1.0259 C 0 0 0 0 0 0 -1.1394 3.1052 -0.5285 C 0 0 0 0 0 0 -2.2044 4.0265 -0.4759 C 0 0 0 0 0 0 -3.4823 3.6415 -0.9187 C 0 0 0 0 0 0 -3.7074 2.3410 -1.4060 C 0 0 0 0 0 0 -2.6421 1.4195 -1.4564 C 0 0 0 0 0 0 -4.8255 4.8224 -0.8310 S 0 0 0 0 0 0 -4.3732 6.1193 -1.3496 O 0 0 0 0 0 0 -6.0532 4.1844 -1.3229 O 0 0 0 0 0 0 -5.0373 5.0159 0.8431 N 0 0 0 0 0 0 3.0378 -2.5357 -1.1056 C 0 0 0 0 0 0 0.8363 -3.7113 -2.5704 H 0 0 0 0 0 0 0.8314 -4.0478 -0.8394 H 0 0 0 0 0 0 -0.3949 -3.0079 -1.5227 H 0 0 0 0 0 0 2.0689 -0.0802 -1.1738 H 0 0 0 0 0 0 0.5763 1.2448 -0.5035 H 0 0 0 0 0 0 -0.1631 3.4184 -0.1881 H 0 0 0 0 0 0 -2.0550 5.0293 -0.1022 H 0 0 0 0 0 0 -4.6940 2.0536 -1.7395 H 0 0 0 0 0 0 -2.8517 0.4268 -1.8260 H 0 0 0 0 0 0 -5.5129 4.1926 1.2049 H 0 0 0 0 0 0 -5.6035 5.8481 0.9924 H 0 0 0 0 0 0 3.7053 -1.6855 -0.9628 H 0 0 0 0 0 0 3.0942 -3.1609 -0.2139 H 0 0 0 0 0 0 3.4098 -3.1152 -1.9513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00145677 > -10.6557 > 0.000100699 > 1 > ZINC00145677-121 $$$$ ZINC00148297 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3204 -0.2989 -0.1372 C 0 0 0 0 0 0 0.2677 1.0764 -0.4420 C 0 0 0 0 0 0 1.2658 1.9377 0.0529 C 0 0 0 0 0 0 2.3091 1.4394 0.8554 C 0 0 0 0 0 0 2.3611 0.0638 1.1573 C 0 0 0 0 0 0 1.3689 -0.8092 0.6573 C 0 0 0 0 0 0 1.4033 -2.1212 0.9398 N 0 0 0 0 0 0 2.5674 -2.8313 0.6490 N 0 0 0 0 0 0 2.5057 -3.9342 -0.1071 C 0 0 0 0 0 0 1.4363 -4.3488 -0.5577 O 0 0 0 0 0 0 3.8263 -4.6622 -0.3896 C 0 0 0 0 0 0 4.0782 -4.9677 -1.8770 C 0 0 0 0 0 0 4.5474 -6.3678 -1.4679 C 0 0 0 0 0 0 3.7810 -6.1828 -0.1541 C 0 0 0 0 0 0 1.2043 3.6906 -0.3080 S 0 0 0 0 0 0 2.4614 4.1027 -0.9442 O 0 0 0 0 0 0 -0.0986 4.0032 -0.9089 O 0 0 0 0 0 0 1.1883 4.3917 1.2395 N 0 0 0 0 0 0 -0.4442 -0.9564 -0.5258 H 0 0 0 0 0 0 -0.5295 1.4727 -1.0541 H 0 0 0 0 0 0 3.0597 2.1194 1.2313 H 0 0 0 0 0 0 3.1583 -0.3122 1.7811 H 0 0 0 0 0 0 0.5914 -2.6401 0.6135 H 0 0 0 0 0 0 3.4289 -2.4737 1.0343 H 0 0 0 0 0 0 4.6919 -4.1989 0.0867 H 0 0 0 0 0 0 3.1702 -4.9867 -2.4840 H 0 0 0 0 0 0 4.8511 -4.3537 -2.3397 H 0 0 0 0 0 0 5.6275 -6.4284 -1.3245 H 0 0 0 0 0 0 4.1772 -7.1751 -2.1012 H 0 0 0 0 0 0 4.3217 -6.5190 0.7308 H 0 0 0 0 0 0 2.7748 -6.6063 -0.1887 H 0 0 0 0 0 0 0.2597 4.2742 1.6382 H 0 0 0 0 0 0 1.4098 5.3798 1.1383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 14 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00148297 > -12.3356 > 0.000125767 > 1 > ZINC00148297-122 $$$$ ZINC00150142 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4324 7.5131 5.4931 C 0 0 0 0 0 0 -1.5074 6.5169 5.8648 C 0 0 0 0 0 0 -2.3958 6.7545 6.9235 C 0 0 0 0 0 0 -3.3441 5.7506 7.1676 C 0 0 0 0 0 0 -3.3927 4.6280 6.4303 N 0 0 0 0 0 0 -2.4991 4.5113 5.4632 C 0 0 0 0 0 0 -1.5633 5.3912 5.1361 N 0 0 0 0 0 0 -2.6034 3.3502 4.7404 N 0 0 0 0 0 0 -2.0079 2.8617 3.6362 C 0 0 0 0 0 0 -2.7845 2.1242 2.7150 C 0 0 0 0 0 0 -2.1918 1.5852 1.5556 C 0 0 0 0 0 0 -0.8172 1.7743 1.3225 C 0 0 0 0 0 0 -0.0295 2.4996 2.2356 C 0 0 0 0 0 0 -0.6254 3.0379 3.3934 C 0 0 0 0 0 0 -0.0846 1.1026 -0.1669 S 0 0 0 0 0 0 -0.3672 -0.3358 -0.2457 O 0 0 0 0 0 0 1.2818 1.6237 -0.3013 O 0 0 0 0 0 0 -0.9926 1.8446 -1.3963 N 0 0 0 0 0 0 -4.3599 5.8753 8.2808 C 0 0 0 0 0 0 0.4758 7.3110 6.0602 H 0 0 0 0 0 0 -0.1963 7.4469 4.4306 H 0 0 0 0 0 0 -0.7573 8.5311 5.7061 H 0 0 0 0 0 0 -2.3506 7.6562 7.5162 H 0 0 0 0 0 0 -3.4217 2.8486 5.0387 H 0 0 0 0 0 0 -3.8409 1.9730 2.8834 H 0 0 0 0 0 0 -2.7781 1.0259 0.8412 H 0 0 0 0 0 0 1.0249 2.6389 2.0477 H 0 0 0 0 0 0 -0.0134 3.5886 4.0934 H 0 0 0 0 0 0 -0.8069 1.3496 -2.2655 H 0 0 0 0 0 0 -0.7020 2.8168 -1.4698 H 0 0 0 0 0 0 -3.9782 5.4076 9.1880 H 0 0 0 0 0 0 -4.5771 6.9217 8.4936 H 0 0 0 0 0 0 -5.2936 5.3834 8.0067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00150142 > -140.045 > 0.000163588 > 1 > ZINC00150142-123 $$$$ ZINC00154156 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.7839 -0.7844 0.4058 C 0 0 0 0 0 0 -0.7749 -2.1914 0.4820 C 0 0 0 0 0 0 0.3866 -2.9015 0.1297 C 0 0 0 0 0 0 1.5418 -2.2174 -0.2907 C 0 0 0 0 0 0 1.5325 -0.8099 -0.3648 C 0 0 0 0 0 0 0.3640 -0.0812 -0.0243 C 0 0 0 0 0 0 0.2734 1.3379 -0.0605 N 0 0 0 0 0 0 1.0908 2.2384 -0.6344 C 0 0 0 0 0 0 2.1064 1.9572 -1.2663 O 0 0 0 0 0 0 0.6839 3.7113 -0.4767 C 0 0 0 0 0 0 0.4103 4.3572 -1.8521 C 0 0 0 0 0 0 0.0243 5.8400 -1.7124 C 0 0 0 0 0 0 1.1031 6.6247 -0.9491 C 0 0 0 0 0 0 1.3911 5.9891 0.4204 C 0 0 0 0 0 0 1.7735 4.5059 0.2750 C 0 0 0 0 0 0 0.3826 -4.6883 0.2462 S 0 0 0 0 0 0 -0.8550 -5.2157 -0.3420 O 0 0 0 0 0 0 1.7008 -5.1949 -0.1563 O 0 0 0 0 0 0 0.2732 -4.9481 1.9211 N 0 0 0 0 0 0 -1.6855 -0.2542 0.6762 H 0 0 0 0 0 0 -1.6498 -2.7370 0.8053 H 0 0 0 0 0 0 2.4305 -2.7720 -0.5554 H 0 0 0 0 0 0 2.4386 -0.3162 -0.6822 H 0 0 0 0 0 0 -0.5438 1.7328 0.3749 H 0 0 0 0 0 0 -0.2350 3.7601 0.1092 H 0 0 0 0 0 0 1.2966 4.2725 -2.4841 H 0 0 0 0 0 0 -0.3835 3.8171 -2.3700 H 0 0 0 0 0 0 -0.9300 5.9251 -1.1909 H 0 0 0 0 0 0 -0.1245 6.2791 -2.6997 H 0 0 0 0 0 0 0.7904 7.6618 -0.8212 H 0 0 0 0 0 0 2.0207 6.6512 -1.5390 H 0 0 0 0 0 0 0.5129 6.0824 1.0606 H 0 0 0 0 0 0 2.1947 6.5322 0.9194 H 0 0 0 0 0 0 1.9432 4.0709 1.2609 H 0 0 0 0 0 0 2.7231 4.4281 -0.2583 H 0 0 0 0 0 0 0.0157 -5.9211 2.0704 H 0 0 0 0 0 0 1.1806 -4.7523 2.3374 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00154156 > -9.89372 > 7.93199e-05 > 1 > ZINC00154156-124 $$$$ ZINC00154946 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.1458 0.8200 5.1109 C 0 0 0 0 0 0 -1.1786 1.3652 3.7130 C 0 0 0 0 0 0 -0.1205 1.7214 2.8379 C 0 0 0 0 0 0 -0.7002 2.1527 1.6841 C 0 0 0 0 0 0 -2.0510 2.0797 1.8348 O 0 0 0 0 0 0 -2.3437 1.5835 3.1170 N 0 0 0 0 0 0 -0.1843 2.6666 0.3838 C 0 0 0 0 0 0 1.6522 1.6293 3.1694 S 0 0 0 0 0 0 1.8256 1.3242 4.5966 O 0 0 0 0 0 0 2.2400 0.8100 2.1011 O 0 0 0 0 0 0 2.2433 3.2273 2.9166 N 0 0 0 0 0 0 1.7299 4.4045 3.3149 C 0 0 0 0 0 0 0.8553 4.5016 4.4193 C 0 0 0 0 0 0 0.3244 5.7495 4.7959 C 0 0 0 0 0 0 0.6656 6.9091 4.0743 C 0 0 0 0 0 0 1.5440 6.8254 2.9746 C 0 0 0 0 0 0 2.0787 5.5723 2.6057 C 0 0 0 0 0 0 1.9140 8.0811 2.2048 C 0 0 0 0 0 0 2.1704 7.8405 0.8354 O 0 0 0 0 0 0 -0.7223 1.5472 5.8031 H 0 0 0 0 0 0 -2.1447 0.5653 5.4659 H 0 0 0 0 0 0 -0.5363 -0.0820 5.1625 H 0 0 0 0 0 0 0.6407 2.0514 0.0250 H 0 0 0 0 0 0 0.1744 3.6902 0.4916 H 0 0 0 0 0 0 -0.9663 2.6595 -0.3755 H 0 0 0 0 0 0 2.9888 3.2680 2.2414 H 0 0 0 0 0 0 0.5873 3.6270 4.9932 H 0 0 0 0 0 0 -0.3457 5.8158 5.6407 H 0 0 0 0 0 0 0.2514 7.8625 4.3697 H 0 0 0 0 0 0 2.7499 5.5178 1.7607 H 0 0 0 0 0 0 1.1074 8.8112 2.2853 H 0 0 0 0 0 0 2.7982 8.5265 2.6628 H 0 0 0 0 0 0 2.3647 8.6647 0.4146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00154946 > -27.1298 > 9.77895e-05 > 1 > ZINC00154946-125 $$$$ ZINC00157607 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4398 -0.5835 0.7424 C 0 0 0 0 0 0 -2.4593 0.9065 0.4653 C 0 0 0 0 0 0 -1.2798 1.6391 0.2409 C 0 0 0 0 0 0 -1.4598 3.0132 -0.0188 C 0 0 0 0 0 0 -2.6755 3.5833 -0.0191 N 0 0 0 0 0 0 -3.7117 2.7918 0.2134 C 0 0 0 0 0 0 -3.6685 1.4874 0.4532 N 0 0 0 0 0 0 -5.0777 3.4375 0.1950 C 0 0 0 0 0 0 -0.0667 1.0494 0.2631 N 0 0 0 0 0 0 1.4909 1.7603 0.1107 S 0 0 0 0 0 0 2.4139 0.6226 0.2054 O 0 0 0 0 0 0 1.4186 2.6032 -1.0904 O 0 0 0 0 0 0 1.6483 2.7817 1.5756 C 0 0 0 0 0 0 1.6094 4.1854 1.4677 C 0 0 0 0 0 0 1.7163 4.9766 2.6288 C 0 0 0 0 0 0 1.8643 4.3614 3.8892 C 0 0 0 0 0 0 1.9062 2.9554 3.9912 C 0 0 0 0 0 0 1.7980 2.1630 2.8310 C 0 0 0 0 0 0 1.9652 5.1135 4.9907 N 0 0 0 0 0 0 -1.8466 -0.7947 1.6317 H 0 0 0 0 0 0 -3.4471 -0.9667 0.9078 H 0 0 0 0 0 0 -2.0090 -1.1181 -0.1038 H 0 0 0 0 0 0 -0.6363 3.6817 -0.2103 H 0 0 0 0 0 0 -5.4552 3.4776 -0.8261 H 0 0 0 0 0 0 -5.7838 2.8721 0.8032 H 0 0 0 0 0 0 -5.0284 4.4537 0.5860 H 0 0 0 0 0 0 -0.0349 0.0448 0.3228 H 0 0 0 0 0 0 1.4999 4.6481 0.4978 H 0 0 0 0 0 0 1.6840 6.0528 2.5400 H 0 0 0 0 0 0 2.0203 2.4750 4.9520 H 0 0 0 0 0 0 1.8293 1.0853 2.8928 H 0 0 0 0 0 0 2.1376 4.7058 5.8987 H 0 0 0 0 0 0 1.9992 6.1220 4.9426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00157607 > -117.997 > 7.65963e-05 > 1 > ZINC00157607-126 $$$$ ZINC00161596 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.7295 9.7462 -0.9196 C 0 0 0 0 0 0 -6.3588 9.0701 -0.9897 C 0 0 0 0 0 0 -6.3268 8.2352 -2.1378 O 0 0 0 0 0 0 -5.1498 7.5190 -2.3112 C 0 0 1 0 0 0 -5.2498 6.9338 -3.2288 H 0 0 0 0 0 0 -4.0497 8.3522 -2.4549 O 0 0 0 0 0 0 -2.9803 7.7371 -1.7602 C 0 0 1 0 0 0 -2.0961 7.6028 -2.3845 H 0 0 0 0 0 0 -2.6507 8.4500 -0.4455 C 0 0 1 0 0 0 -3.5606 8.8694 -0.0128 H 0 0 0 0 0 0 -2.1958 7.3877 0.3803 O 0 0 0 0 0 0 -2.9684 6.2557 0.1246 C 0 0 1 0 0 0 -3.7319 6.0818 0.8856 H 0 0 0 0 0 0 -3.5318 6.4094 -1.2961 C 0 0 1 0 0 0 -3.2720 5.5851 -1.9622 H 0 0 0 0 0 0 -4.9222 6.6424 -1.2683 O 0 0 0 0 0 0 -2.0649 5.0753 0.2078 N 0 0 0 0 0 0 -0.7297 5.0224 0.5524 C 0 0 0 0 0 0 -0.1974 3.8268 0.5535 N 0 0 0 0 0 0 -1.2594 2.9976 0.2154 C 0 0 0 0 0 0 -2.4343 3.7657 0.0056 C 0 0 0 0 0 0 -3.6628 3.2840 -0.3336 N 0 0 0 0 0 0 -3.6484 1.9522 -0.4549 C 0 0 0 0 0 0 -2.6213 1.1098 -0.2920 N 0 0 0 0 0 0 -1.4106 1.6007 0.0453 C 0 0 0 0 0 0 -0.4046 0.7374 0.2054 N 0 0 0 0 0 0 -1.5622 9.5231 -0.5838 C 0 0 0 0 0 0 -1.5403 10.3346 0.5747 O 0 0 0 0 0 0 -7.7979 10.4006 -0.0506 H 0 0 0 0 0 0 -7.9130 10.3487 -1.8093 H 0 0 0 0 0 0 -8.5258 9.0054 -0.8458 H 0 0 0 0 0 0 -6.1884 8.4870 -0.0836 H 0 0 0 0 0 0 -5.5772 9.8286 -1.0479 H 0 0 0 0 0 0 -0.1586 5.9071 0.8040 H 0 0 0 0 0 0 -4.5915 1.4938 -0.7201 H 0 0 0 0 0 0 -0.5688 -0.2478 0.0822 H 0 0 0 0 0 0 0.4986 1.1032 0.4687 H 0 0 0 0 0 0 -0.5848 9.0701 -0.7549 H 0 0 0 0 0 0 -1.7810 10.1618 -1.4410 H 0 0 0 0 0 0 -0.8453 10.9707 0.4953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 36 1 0 0 0 26 37 1 0 0 0 27 28 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 M END > ZINC00161596 > 4_S_16_6_3_5 > 7_S_6_14_9_8 > 9_S_11_7_27_10 > 12_S_11_17_14_13 > 14_S_16_12_7_15 > -1.48057 > 9.83558e-05 > 1 > 4_S_16_6_3_5 > 7_S_6_14_9_8 > 9_S_11_7_27_10 > 12_S_11_17_14_13 > 14_S_16_12_7_15 > 4_S_16_6_3_5 > 7_S_6_14_9_8 > 9_S_11_7_27_10 > 12_S_11_17_14_13 > 14_S_16_12_7_15 > ZINC00161596-127 $$$$ ZINC00168412 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.1985 2.4160 -5.8862 C 0 0 0 0 0 0 -1.6300 1.3513 -4.9712 C 0 0 0 0 0 0 -0.3616 0.7934 -5.2400 C 0 0 0 0 0 0 0.1707 -0.1925 -4.3855 C 0 0 0 0 0 0 -0.5654 -0.6116 -3.2607 C 0 0 0 0 0 0 -1.8395 -0.0730 -2.9973 C 0 0 0 0 0 0 -2.3707 0.9128 -3.8526 C 0 0 0 0 0 0 0.1228 -1.8454 -2.1580 S 0 0 0 0 0 0 1.1168 -2.6344 -2.9008 O 0 0 0 0 0 0 -0.9823 -2.5086 -1.4500 O 0 0 0 0 0 0 0.9893 -0.9000 -0.9864 N 0 0 0 0 0 0 0.2460 -0.1952 0.0758 C 0 0 0 0 0 0 0.1257 1.3095 -0.2226 C 0 0 0 0 0 0 1.5034 1.9424 -0.4852 C 0 0 0 0 0 0 2.1794 1.1887 -1.6438 C 0 0 0 0 0 0 2.2965 -0.3159 -1.3434 C 0 0 0 0 0 0 1.3646 3.4326 -0.8135 C 0 0 0 0 0 0 0.7046 3.7957 -1.7862 O 0 0 0 0 0 0 1.9866 4.3005 -0.0047 N 0 0 0 0 0 0 1.9166 5.6689 -0.2553 N 0 0 0 0 0 0 -2.7766 1.9553 -6.6875 H 0 0 0 0 0 0 -2.8517 3.0941 -5.3361 H 0 0 0 0 0 0 -1.4015 3.0104 -6.3342 H 0 0 0 0 0 0 0.2076 1.1197 -6.0986 H 0 0 0 0 0 0 1.1413 -0.6253 -4.5791 H 0 0 0 0 0 0 -2.3956 -0.4151 -2.1367 H 0 0 0 0 0 0 -3.3454 1.3308 -3.6451 H 0 0 0 0 0 0 0.7681 -0.3477 1.0209 H 0 0 0 0 0 0 -0.7425 -0.6386 0.2026 H 0 0 0 0 0 0 -0.5257 1.4656 -1.0832 H 0 0 0 0 0 0 -0.3627 1.8082 0.6157 H 0 0 0 0 0 0 2.1163 1.8304 0.4100 H 0 0 0 0 0 0 3.1723 1.6003 -1.8303 H 0 0 0 0 0 0 1.6160 1.3401 -2.5652 H 0 0 0 0 0 0 2.9847 -0.4782 -0.5134 H 0 0 0 0 0 0 2.7245 -0.8426 -2.1974 H 0 0 0 0 0 0 2.5343 3.9819 0.7817 H 0 0 0 0 0 0 1.7413 5.7889 -1.2541 H 0 0 0 0 0 0 1.1089 6.0544 0.2309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00168412 > -6.42725 > 9.4697e-05 > 1 > ZINC00168412-128 $$$$ ZINC00175816 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.0023 -0.0821 1.3218 C 0 0 0 0 0 0 2.4301 1.3020 1.3921 C 0 0 0 0 0 0 1.1173 1.7485 1.0474 C 0 0 0 0 0 0 1.0379 3.0448 1.2597 N 0 0 0 0 0 0 2.2961 3.4260 1.7413 O 0 0 0 0 0 0 3.1464 2.3165 1.8133 N 0 0 0 0 0 0 0.0046 0.9016 0.5211 C 0 0 0 0 0 0 0.1409 -0.2917 0.2473 O 0 0 0 0 0 0 -1.1519 1.5672 0.3803 N 0 0 0 0 0 0 -2.3076 1.0393 -0.1005 N 0 0 0 0 0 0 -3.3430 1.7934 -0.2546 C 0 0 0 0 0 0 -3.3928 3.2574 -0.0732 C 0 0 0 0 0 0 -2.4078 4.1149 -0.6167 C 0 0 0 0 0 0 -2.4853 5.5089 -0.4258 C 0 0 0 0 0 0 -3.5610 6.0707 0.3039 C 0 0 0 0 0 0 -4.5485 5.2120 0.8235 C 0 0 0 0 0 0 -4.4732 3.8200 0.6362 C 0 0 0 0 0 0 -5.5844 5.7568 1.5171 O 0 0 0 0 0 0 -3.7251 7.4185 0.5462 O 0 0 0 0 0 0 -2.7288 8.3080 0.0626 C 0 0 0 0 0 0 2.9979 -0.4559 0.2978 H 0 0 0 0 0 0 4.0316 -0.1128 1.6798 H 0 0 0 0 0 0 2.4216 -0.7775 1.9279 H 0 0 0 0 0 0 -1.1733 2.5420 0.6473 H 0 0 0 0 0 0 -4.2778 1.3064 -0.5353 H 0 0 0 0 0 0 -1.5905 3.7092 -1.1966 H 0 0 0 0 0 0 -1.7102 6.1257 -0.8543 H 0 0 0 0 0 0 -5.2458 3.1882 1.0509 H 0 0 0 0 0 0 -5.4698 6.6978 1.5455 H 0 0 0 0 0 0 -1.7514 8.0848 0.4927 H 0 0 0 0 0 0 -2.6607 8.2768 -1.0257 H 0 0 0 0 0 0 -2.9878 9.3280 0.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00175816 > 18.7963 > 0.000111212 > 1 > ZINC00175816-129 $$$$ ZINC00175819 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7642 -1.0633 0.0519 C 0 0 0 0 0 0 0.2280 0.0609 0.0348 C 0 0 0 0 0 0 -0.0119 1.4697 0.0244 C 0 0 0 0 0 0 1.1436 2.0988 0.0103 N 0 0 0 0 0 0 2.1199 1.0951 0.0118 O 0 0 0 0 0 0 1.5189 -0.1688 0.0272 N 0 0 0 0 0 0 -1.3479 2.1391 0.0284 C 0 0 0 0 0 0 -2.4100 1.5144 0.0417 O 0 0 0 0 0 0 -1.2799 3.4801 0.0163 N 0 0 0 0 0 0 -2.3539 4.3071 0.0171 N 0 0 0 0 0 0 -2.1228 5.5715 0.0044 C 0 0 0 0 0 0 -3.2078 6.5645 0.0038 C 0 0 0 0 0 0 -4.5690 6.1809 0.0172 C 0 0 0 0 0 0 -5.5893 7.1534 0.0164 C 0 0 0 0 0 0 -5.2626 8.5311 0.0020 C 0 0 0 0 0 0 -3.9052 8.9048 -0.0113 C 0 0 0 0 0 0 -2.8843 7.9373 -0.0105 C 0 0 0 0 0 0 -3.5961 10.2300 -0.0251 O 0 0 0 0 0 0 -6.1853 9.5564 -0.0001 O 0 0 0 0 0 0 -7.5630 9.2108 0.0131 C 0 0 0 0 0 0 -1.4131 -1.0262 -0.8231 H 0 0 0 0 0 0 -0.2724 -2.0363 0.0567 H 0 0 0 0 0 0 -1.4001 -1.0109 0.9356 H 0 0 0 0 0 0 -0.3643 3.9075 0.0058 H 0 0 0 0 0 0 -1.0962 5.9425 -0.0064 H 0 0 0 0 0 0 -4.8408 5.1343 0.0283 H 0 0 0 0 0 0 -6.6135 6.8143 0.0269 H 0 0 0 0 0 0 -1.8536 8.2608 -0.0209 H 0 0 0 0 0 0 -4.4040 10.7267 -0.0234 H 0 0 0 0 0 0 -8.1630 10.1208 0.0097 H 0 0 0 0 0 0 -7.8376 8.6322 -0.8700 H 0 0 0 0 0 0 -7.8244 8.6476 0.9101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00175819 > 13.757 > 0.000100113 > 1 > ZINC00175819-130 $$$$ ZINC00182684 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.4907 1.1421 -0.1094 C 0 0 0 0 0 0 1.1535 1.8675 -0.0562 C 0 0 0 0 0 0 0.0362 1.1672 0.4536 C 0 0 0 0 0 0 -1.2243 1.7879 0.5313 C 0 0 0 0 0 0 -1.3691 3.1136 0.0889 C 0 0 0 0 0 0 -0.2674 3.8256 -0.4157 C 0 0 0 0 0 0 1.0068 3.2171 -0.4889 C 0 0 0 0 0 0 2.1523 4.0111 -1.0533 C 0 0 0 0 0 0 2.9592 3.5403 -1.8449 O 0 0 0 0 0 0 2.2575 5.2586 -0.6144 N 0 0 0 0 0 0 -2.9724 3.9067 0.1416 S 0 0 0 0 0 0 -3.8721 3.1257 1.0024 O 0 0 0 0 0 0 -2.7586 5.3433 0.3652 O 0 0 0 0 0 0 -3.5291 3.7446 -1.4754 N 0 0 2 0 0 0 -3.8885 2.4307 -2.0140 C 0 0 0 0 0 0 -2.6823 1.7585 -2.7030 C 0 0 0 0 0 0 -3.1332 1.4308 -4.1287 C 0 0 0 0 0 0 -4.2388 2.4398 -4.4271 C 0 0 0 0 0 0 -4.9703 2.5879 -3.0941 C 0 0 0 0 0 0 2.7777 0.9502 -1.1440 H 0 0 0 0 0 0 3.2755 1.7357 0.3603 H 0 0 0 0 0 0 2.4493 0.1834 0.4080 H 0 0 0 0 0 0 0.1397 0.1451 0.7896 H 0 0 0 0 0 0 -2.0811 1.2549 0.9181 H 0 0 0 0 0 0 -0.4189 4.8391 -0.7579 H 0 0 0 0 0 0 1.6121 5.6073 0.0749 H 0 0 0 0 0 0 3.0234 5.8151 -0.9570 H 0 0 0 0 0 0 -3.0152 4.3454 -2.1154 H 0 0 0 0 0 0 -4.2747 1.8073 -1.2048 H 0 0 0 0 0 0 -1.8220 2.4282 -2.7441 H 0 0 0 0 0 0 -2.3595 0.8609 -2.1736 H 0 0 0 0 0 0 -3.5435 0.4202 -4.1603 H 0 0 0 0 0 0 -2.3153 1.4772 -4.8487 H 0 0 0 0 0 0 -4.8978 2.1172 -5.2340 H 0 0 0 0 0 0 -3.8010 3.3962 -4.7162 H 0 0 0 0 0 0 -5.6967 1.7798 -2.9932 H 0 0 0 0 0 0 -5.5270 3.5238 -3.0217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00182684 > -21.3172 > 8.02645e-05 > 1 > 14_S_11_15_28 > 14_S_11_15_28 > ZINC00182684-131 $$$$ ZINC00191837 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.8250 5.1086 -0.5233 C 0 0 0 0 0 0 2.6871 3.6125 -0.2224 C 0 0 1 0 0 0 3.2822 3.3796 0.6623 H 0 0 0 0 0 0 1.2250 3.1876 -0.0047 C 0 0 1 0 0 0 0.6177 3.5048 -0.8542 H 0 0 0 0 0 0 1.1571 1.6687 0.1644 C 0 0 2 0 0 0 1.6336 1.3702 1.0999 H 0 0 0 0 0 0 1.8284 0.9519 -1.0201 C 0 0 2 0 0 0 1.8962 -0.1199 -0.8223 H 0 0 0 0 0 0 3.2569 1.5019 -1.2582 C 0 0 1 0 0 0 3.6303 1.1194 -2.2108 H 0 0 0 0 0 0 3.2035 2.9000 -1.3498 O 0 0 0 0 0 0 4.1820 1.0266 -0.2429 N 0 0 0 0 0 0 5.5219 1.1885 -0.2973 C 0 0 0 0 0 0 6.1725 1.8071 -1.3908 C 0 0 0 0 0 0 7.5734 1.9543 -1.3959 C 0 0 0 0 0 0 8.3400 1.4867 -0.3120 C 0 0 0 0 0 0 7.7008 0.8718 0.7815 C 0 0 0 0 0 0 6.2994 0.7257 0.7864 C 0 0 0 0 0 0 8.4301 0.4149 1.8404 O 0 0 0 0 0 0 1.0297 1.1137 -2.1751 O 0 0 0 0 0 0 -0.2024 1.2822 0.1723 O 0 0 0 0 0 0 0.6818 3.7317 1.1757 O 0 0 0 0 0 0 2.4524 5.7077 0.3082 H 0 0 0 0 0 0 3.8688 5.3768 -0.6853 H 0 0 0 0 0 0 2.2636 5.3876 -1.4146 H 0 0 0 0 0 0 3.7942 0.8116 0.6642 H 0 0 0 0 0 0 5.6133 2.1888 -2.2321 H 0 0 0 0 0 0 8.0591 2.4315 -2.2342 H 0 0 0 0 0 0 9.4132 1.6076 -0.3306 H 0 0 0 0 0 0 5.8306 0.2490 1.6346 H 0 0 0 0 0 0 9.3602 0.5572 1.7559 H 0 0 0 0 0 0 1.3035 1.9276 -2.5793 H 0 0 0 0 0 0 -0.3890 1.0793 -0.7413 H 0 0 0 0 0 0 -0.0892 3.2043 1.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00191837 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_R_12_13_8_11 > 11.0828 > 6.69947e-05 > 1 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_S_23_6_2_5 > 6_R_22_8_4_7 > 8_R_21_10_6_9 > 10_R_12_13_8_11 > ZINC00191837-132 $$$$ ZINC00193044 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.9474 2.6383 -4.7151 C 0 0 0 0 0 0 -3.2096 1.3092 -4.7328 C 0 0 0 0 0 0 -2.8891 0.7180 -5.9718 C 0 0 0 0 0 0 -2.2033 -0.5097 -6.0179 C 0 0 0 0 0 0 -1.8277 -1.1656 -4.8244 C 0 0 0 0 0 0 -2.1553 -0.5703 -3.5862 C 0 0 0 0 0 0 -2.8416 0.6637 -3.5278 C 0 0 0 0 0 0 -3.1544 1.2465 -2.3522 N 0 0 0 0 0 0 -2.6198 0.8527 -1.0676 C 0 0 2 0 0 0 -2.9097 -0.1838 -0.8780 H 0 0 0 0 0 0 -3.2358 1.7935 -0.0074 C 0 0 1 0 0 0 -4.3127 1.6194 0.0200 H 0 0 0 0 0 0 -2.6200 1.5241 1.3871 C 0 0 2 0 0 0 -2.9034 2.3241 2.0733 H 0 0 0 0 0 0 -1.0823 1.4278 1.3244 C 0 0 1 0 0 0 -0.7000 1.0378 2.2692 H 0 0 0 0 0 0 -0.6261 0.5169 0.1659 C 0 0 1 0 0 0 -0.9631 -0.5030 0.3624 H 0 0 0 0 0 0 -1.2300 0.9746 -1.0373 O 0 0 0 0 0 0 0.8953 0.4752 -0.0392 C 0 0 0 0 0 0 -0.5154 2.7132 1.1409 O 0 0 0 0 0 0 -3.1520 0.3310 1.9321 O 0 0 0 0 0 0 -3.0443 3.1398 -0.3891 O 0 0 0 0 0 0 -1.1030 -2.4506 -4.8680 N 0 3 0 0 0 0 -0.8045 -2.9876 -3.8056 O 0 0 0 0 0 0 -0.8329 -2.9255 -5.9668 O 0 5 0 0 0 0 -3.3381 3.4038 -4.2334 H 0 0 0 0 0 0 -4.1819 2.9807 -5.7231 H 0 0 0 0 0 0 -4.8850 2.5452 -4.1662 H 0 0 0 0 0 0 -3.1658 1.2044 -6.8960 H 0 0 0 0 0 0 -1.9627 -0.9484 -6.9759 H 0 0 0 0 0 0 -1.8589 -1.0722 -2.6780 H 0 0 0 0 0 0 -3.4029 2.2294 -2.3721 H 0 0 0 0 0 0 1.4084 0.1729 0.8740 H 0 0 0 0 0 0 1.1521 -0.2458 -0.8156 H 0 0 0 0 0 0 1.2925 1.4397 -0.3543 H 0 0 0 0 0 0 0.3789 2.5869 0.8594 H 0 0 0 0 0 0 -4.0650 0.4813 2.1297 H 0 0 0 0 0 0 -2.1078 3.2872 -0.2903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00193044 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > 6.18384 > 8.15435e-05 > 1 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > 9_S_19_8_11_10 > 11_R_23_9_13_12 > 13_S_22_11_15_14 > 15_R_21_13_17_16 > 17_S_19_15_20_18 > ZINC00193044-133 $$$$ ZINC00196493 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.8848 -0.0283 1.4561 C 0 0 0 0 0 0 2.2949 1.3456 1.5684 C 0 0 0 0 0 0 1.0124 1.8091 1.1414 C 0 0 0 0 0 0 0.9020 3.0874 1.4325 N 0 0 0 0 0 0 2.1104 3.4405 2.0455 O 0 0 0 0 0 0 2.9620 2.3320 2.1171 N 0 0 0 0 0 0 -0.0438 0.9942 0.4687 C 0 0 0 0 0 0 0.1093 -0.1927 0.1763 O 0 0 0 0 0 0 -1.1704 1.6787 0.2168 N 0 0 0 0 0 0 -2.2724 1.1707 -0.3948 N 0 0 0 0 0 0 -3.2908 1.9284 -0.6230 C 0 0 0 0 0 0 -3.3708 3.3821 -0.3815 C 0 0 0 0 0 0 -2.3505 4.2634 -0.8077 C 0 0 0 0 0 0 -2.4624 5.6451 -0.5681 C 0 0 0 0 0 0 -3.5984 6.1503 0.0875 C 0 0 0 0 0 0 -4.6345 5.2945 0.5075 C 0 0 0 0 0 0 -4.5143 3.9039 0.2625 C 0 0 0 0 0 0 -5.7081 5.8902 1.1372 O 0 0 0 0 0 0 -6.7662 5.0563 1.5871 C 0 0 0 0 0 0 -3.7184 7.4839 0.3238 O 0 0 0 0 0 0 2.9586 -0.3386 0.4138 H 0 0 0 0 0 0 3.8858 -0.0746 1.8857 H 0 0 0 0 0 0 2.2690 -0.7627 1.9751 H 0 0 0 0 0 0 -1.2105 2.6479 0.5027 H 0 0 0 0 0 0 -4.1871 1.4518 -1.0220 H 0 0 0 0 0 0 -1.4830 3.8893 -1.3332 H 0 0 0 0 0 0 -1.6822 6.3195 -0.8911 H 0 0 0 0 0 0 -5.2885 3.2179 0.5707 H 0 0 0 0 0 0 -7.2396 4.5297 0.7572 H 0 0 0 0 0 0 -6.4175 4.3315 2.3241 H 0 0 0 0 0 0 -7.5298 5.6697 2.0653 H 0 0 0 0 0 0 -4.5385 7.6431 0.7719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00196493 > 17.9768 > 9.88184e-05 > 1 > ZINC00196493-134 $$$$ ZINC00196498 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8247 -1.0099 0.0327 C 0 0 0 0 0 0 0.1669 0.1148 0.0451 C 0 0 0 0 0 0 -0.0737 1.5235 0.0421 C 0 0 0 0 0 0 1.0813 2.1535 0.0566 N 0 0 0 0 0 0 2.0582 1.1505 0.0688 O 0 0 0 0 0 0 1.4579 -0.1139 0.0613 N 0 0 0 0 0 0 -1.4098 2.1925 0.0255 C 0 0 0 0 0 0 -2.4717 1.5678 0.0122 O 0 0 0 0 0 0 -1.3409 3.5335 0.0263 N 0 0 0 0 0 0 -2.4137 4.3622 0.0129 N 0 0 0 0 0 0 -2.1814 5.6263 0.0159 C 0 0 0 0 0 0 -3.2646 6.6229 0.0023 C 0 0 0 0 0 0 -4.6248 6.2362 -0.0147 C 0 0 0 0 0 0 -5.6397 7.2107 -0.0273 C 0 0 0 0 0 0 -5.2988 8.5741 -0.0230 C 0 0 0 0 0 0 -3.9523 8.9848 -0.0062 C 0 0 0 0 0 0 -2.9357 7.9974 0.0065 C 0 0 0 0 0 0 -3.7244 10.3460 -0.0033 O 0 0 0 0 0 0 -2.3785 10.7990 0.0135 C 0 0 0 0 0 0 -6.2698 9.5263 -0.0352 O 0 0 0 0 0 0 -1.4563 -0.9655 -0.8546 H 0 0 0 0 0 0 -0.3326 -1.9828 0.0389 H 0 0 0 0 0 0 -1.4782 -0.9656 0.9040 H 0 0 0 0 0 0 -0.4245 3.9585 0.0378 H 0 0 0 0 0 0 -1.1538 5.9942 0.0287 H 0 0 0 0 0 0 -4.9006 5.1907 -0.0181 H 0 0 0 0 0 0 -6.6781 6.9134 -0.0403 H 0 0 0 0 0 0 -1.8944 8.2792 0.0195 H 0 0 0 0 0 0 -2.3654 11.8889 0.0137 H 0 0 0 0 0 0 -1.8559 10.4636 0.9104 H 0 0 0 0 0 0 -1.8336 10.4636 -0.8701 H 0 0 0 0 0 0 -5.8582 10.3799 -0.0300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00196498 > 13.3103 > 7.3549e-05 > 1 > ZINC00196498-135 $$$$ ZINC00202208 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.5059 -8.3433 1.1826 C 0 0 0 0 0 0 1.5001 -6.8299 1.2427 C 0 0 0 0 0 0 2.5720 -6.1394 1.8426 C 0 0 0 0 0 0 2.5642 -4.7323 1.9003 C 0 0 0 0 0 0 1.4894 -3.9985 1.3546 C 0 0 0 0 0 0 0.4116 -4.6965 0.7650 C 0 0 0 0 0 0 0.4182 -6.1034 0.7067 C 0 0 0 0 0 0 1.5105 -2.6535 1.4492 N 0 0 0 0 0 0 1.1227 -1.6104 0.6426 C 0 0 0 0 0 0 1.4658 -0.4257 1.1159 N 0 0 0 0 0 0 1.0828 0.5711 0.3238 C 0 0 0 0 0 0 0.4380 0.4712 -0.8362 N 0 0 0 0 0 0 0.1819 -0.7822 -1.1508 C 0 0 0 0 0 0 0.4793 -1.8750 -0.4853 N 0 0 0 0 0 0 -0.4911 -0.9617 -2.3157 N 0 0 0 0 0 0 1.4541 1.9749 0.7661 C 0 0 0 0 0 0 0.3712 2.6535 1.6048 C 0 0 0 0 0 0 0.6782 3.4189 2.5223 O 0 0 0 0 0 0 -1.0909 2.3899 1.2203 C 0 0 0 0 0 0 -1.9616 3.2406 1.9515 O 0 0 0 0 0 0 -3.3215 3.0129 1.6311 C 0 0 0 0 0 0 1.0265 -8.7567 2.0702 H 0 0 0 0 0 0 0.9681 -8.6999 0.3036 H 0 0 0 0 0 0 2.5250 -8.7276 1.1311 H 0 0 0 0 0 0 3.4049 -6.6845 2.2621 H 0 0 0 0 0 0 3.3973 -4.2246 2.3637 H 0 0 0 0 0 0 -0.4315 -4.1605 0.3543 H 0 0 0 0 0 0 -0.4140 -6.6187 0.2501 H 0 0 0 0 0 0 2.0681 -2.3077 2.2112 H 0 0 0 0 0 0 -0.4871 -0.1891 -2.9594 H 0 0 0 0 0 0 -0.4786 -1.8959 -2.6907 H 0 0 0 0 0 0 2.3753 1.9373 1.3470 H 0 0 0 0 0 0 1.6539 2.5905 -0.1101 H 0 0 0 0 0 0 -1.2175 2.5583 0.1502 H 0 0 0 0 0 0 -1.3346 1.3475 1.4289 H 0 0 0 0 0 0 -3.5148 3.1997 0.5738 H 0 0 0 0 0 0 -3.6164 1.9892 1.8659 H 0 0 0 0 0 0 -3.9524 3.6858 2.2121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC00202208 > -188.369 > 8.08132e-05 > 1 > ZINC00202208-136 $$$$ ZINC00215297 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 6.2821 3.9254 1.0411 C 0 0 0 0 0 0 4.9404 3.2513 1.3511 C 0 0 0 0 0 0 3.8484 4.2358 1.3193 N 0 0 0 0 0 0 3.5557 4.9696 2.5631 C 0 0 0 0 0 0 2.5838 4.2042 3.4710 C 0 0 0 0 0 0 2.8533 4.4146 -0.0962 S 0 0 0 0 0 0 3.6770 4.0289 -1.2514 O 0 0 0 0 0 0 2.2533 5.7555 -0.0276 O 0 0 0 0 0 0 1.5319 3.1850 0.0677 C 0 0 0 0 0 0 1.6757 2.1248 0.9872 C 0 0 0 0 0 0 0.6588 1.1623 1.1504 C 0 0 0 0 0 0 -0.5245 1.2739 0.3873 C 0 0 0 0 0 0 -0.6708 2.3191 -0.5452 C 0 0 0 0 0 0 0.3530 3.2761 -0.7177 C 0 0 0 0 0 0 0.1591 4.3793 -1.7448 C 0 0 0 0 0 0 0.8350 0.0726 2.1638 C 0 0 0 0 0 0 1.5028 0.2337 3.1779 O 0 0 0 0 0 0 0.2915 -1.1000 1.8662 N 0 0 0 0 0 0 7.0926 3.1967 1.0420 H 0 0 0 0 0 0 6.2625 4.3970 0.0576 H 0 0 0 0 0 0 6.5243 4.6938 1.7751 H 0 0 0 0 0 0 4.9740 2.7608 2.3246 H 0 0 0 0 0 0 4.7463 2.4710 0.6135 H 0 0 0 0 0 0 4.4867 5.1631 3.0965 H 0 0 0 0 0 0 3.1432 5.9493 2.3184 H 0 0 0 0 0 0 1.6075 4.0896 3.0006 H 0 0 0 0 0 0 2.9588 3.2119 3.7229 H 0 0 0 0 0 0 2.4289 4.7428 4.4060 H 0 0 0 0 0 0 2.5685 2.0425 1.5849 H 0 0 0 0 0 0 -1.3330 0.5694 0.5178 H 0 0 0 0 0 0 -1.5801 2.3874 -1.1254 H 0 0 0 0 0 0 -0.0461 5.3287 -1.2491 H 0 0 0 0 0 0 1.0500 4.4992 -2.3626 H 0 0 0 0 0 0 -0.6753 4.1617 -2.4116 H 0 0 0 0 0 0 -0.1926 -1.2225 0.9933 H 0 0 0 0 0 0 0.4228 -1.8577 2.5162 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00215297 > -23.9054 > 7.6983e-05 > 1 > ZINC00215297-137 $$$$ ZINC00218497 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.2729 0.2722 0.0349 C 0 0 0 0 0 0 2.6068 1.6154 0.0567 C 0 0 0 0 0 0 1.2118 1.9256 0.0545 C 0 0 0 0 0 0 1.0650 3.2327 0.0786 N 0 0 0 0 0 0 2.3630 3.7577 0.0963 O 0 0 0 0 0 0 3.3065 2.7239 0.0820 N 0 0 0 0 0 0 0.0868 0.9428 0.0291 C 0 0 0 0 0 0 0.2585 -0.2770 0.0067 O 0 0 0 0 0 0 -1.1300 1.5104 0.0328 N 0 0 0 0 0 0 -2.2966 0.8211 0.0128 N 0 0 0 0 0 0 -3.3887 1.4996 0.0194 C 0 0 0 0 0 0 -4.7294 0.8746 -0.0004 C 0 0 0 0 0 0 -5.8446 1.7433 0.0097 C 0 0 0 0 0 0 -7.1581 1.2371 -0.0076 C 0 0 0 0 0 0 -7.3768 -0.1503 -0.0355 C 0 0 0 0 0 0 -6.2781 -1.0305 -0.0459 C 0 0 0 0 0 0 -4.9597 -0.5312 -0.0287 C 0 0 0 0 0 0 -3.9420 -1.4447 -0.0402 O 0 0 0 0 0 0 -8.6541 -0.6276 -0.0521 O 0 0 0 0 0 0 2.9942 -0.2890 -0.8571 H 0 0 0 0 0 0 4.3596 0.3599 0.0429 H 0 0 0 0 0 0 2.9839 -0.3227 0.9014 H 0 0 0 0 0 0 -1.1818 2.5199 0.0519 H 0 0 0 0 0 0 -3.3465 2.5902 0.0405 H 0 0 0 0 0 0 -5.7049 2.8142 0.0311 H 0 0 0 0 0 0 -8.0005 1.9141 0.0004 H 0 0 0 0 0 0 -6.4317 -2.0994 -0.0673 H 0 0 0 0 0 0 -3.0876 -1.0239 -0.0272 H 0 0 0 0 0 0 -8.7093 -1.5711 -0.0705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00218497 > 24.4057 > 4.40108e-05 > 1 > ZINC00218497-138 $$$$ ZINC00221736 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.2495 5.5243 0.7637 C 0 0 0 0 0 0 -0.1046 4.0659 0.3557 C 0 0 0 0 0 0 -0.8712 3.1034 1.0461 C 0 0 0 0 0 0 -0.7598 1.7367 0.7358 C 0 0 0 0 0 0 0.1278 1.3051 -0.2733 C 0 0 0 0 0 0 0.8924 2.2652 -0.9628 C 0 0 0 0 0 0 0.7859 3.6448 -0.6724 C 0 0 0 0 0 0 1.6135 4.5880 -1.4525 N 0 3 0 0 0 0 1.1496 5.6859 -1.7409 O 0 0 0 0 0 0 2.7242 4.2065 -1.8081 O 0 5 0 0 0 0 0.2767 0.0058 -0.6075 N 0 0 0 0 0 0 -0.3965 -1.0829 0.0759 C 0 0 1 0 0 0 -1.4678 -0.8734 0.1306 H 0 0 0 0 0 0 -0.1422 -2.3973 -0.6497 C 0 0 1 0 0 0 0.9112 -2.4689 -0.9286 H 0 0 0 0 0 0 -0.4712 -3.4022 0.4430 C 0 0 1 0 0 0 0.0661 -4.3414 0.3054 H 0 0 0 0 0 0 -0.0376 -2.6677 1.7289 C 0 0 1 0 0 0 0.9632 -3.0113 1.9952 H 0 0 0 0 0 0 0.0676 -1.2865 1.3650 O 0 0 0 0 0 0 -0.9843 -2.8409 2.9307 C 0 0 0 0 0 0 -0.3134 -2.5290 4.1391 O 0 0 0 0 0 0 -1.8626 -3.6531 0.3536 O 0 0 0 0 0 0 -1.0045 -2.5511 -1.7651 O 0 0 0 0 0 0 -0.8017 6.0799 0.0049 H 0 0 0 0 0 0 -0.7872 5.6238 1.7070 H 0 0 0 0 0 0 0.7271 5.9918 0.8940 H 0 0 0 0 0 0 -1.5482 3.4057 1.8322 H 0 0 0 0 0 0 -1.3515 1.0322 1.3018 H 0 0 0 0 0 0 1.5727 1.9530 -1.7417 H 0 0 0 0 0 0 1.1421 -0.2388 -1.0662 H 0 0 0 0 0 0 -1.8752 -2.2233 2.8115 H 0 0 0 0 0 0 -1.3190 -3.8773 2.9942 H 0 0 0 0 0 0 -0.9401 -2.5516 4.8458 H 0 0 0 0 0 0 -2.0435 -3.4751 -0.5691 H 0 0 0 0 0 0 -0.9599 -1.7395 -2.2537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00221736 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 31.4579 > 8.65811e-05 > 1 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_11_14_13 > 14_R_24_12_16_15 > 16_R_23_14_18_17 > 18_S_20_16_21_19 > ZINC00221736-139 $$$$ ZINC00226026 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 6.7492 -0.2528 -1.5538 C 0 0 0 0 0 0 5.4829 0.2755 -0.9118 C 0 0 0 0 0 0 4.2654 0.2430 -1.6249 C 0 0 0 0 0 0 3.0850 0.7330 -1.0313 C 0 0 0 0 0 0 3.1282 1.2542 0.2767 C 0 0 0 0 0 0 4.3409 1.2943 0.9917 C 0 0 0 0 0 0 5.5202 0.8056 0.3956 C 0 0 0 0 0 0 1.6217 1.8272 1.0667 S 0 0 0 0 0 0 1.2046 3.0662 0.3993 O 0 0 0 0 0 0 1.7981 1.7701 2.5264 O 0 0 0 0 0 0 0.4464 0.6425 0.6673 N 0 0 2 0 0 0 0.3342 -0.5983 1.4399 C 0 0 1 0 0 0 0.1458 -0.3093 2.4757 H 0 0 0 0 0 0 -0.9158 -1.3899 0.9598 C 0 0 0 0 0 0 -2.2151 -0.7261 1.4499 C 0 0 0 0 0 0 -0.9845 -1.6238 -0.5658 C 0 0 0 0 0 0 1.6294 -1.4313 1.4766 C 0 0 0 0 0 0 1.8877 -2.2403 0.5872 O 0 0 0 0 0 0 2.4744 -1.1881 2.4870 N 0 0 0 0 0 0 3.6931 -1.8607 2.5715 N 0 0 0 0 0 0 7.2218 0.5267 -2.1519 H 0 0 0 0 0 0 7.4623 -0.5864 -0.7993 H 0 0 0 0 0 0 6.5299 -1.0998 -2.2046 H 0 0 0 0 0 0 4.2313 -0.1601 -2.6272 H 0 0 0 0 0 0 2.1522 0.7074 -1.5731 H 0 0 0 0 0 0 4.3573 1.6955 1.9949 H 0 0 0 0 0 0 6.4500 0.8387 0.9460 H 0 0 0 0 0 0 0.3565 0.5117 -0.3364 H 0 0 0 0 0 0 -0.8737 -2.3759 1.4273 H 0 0 0 0 0 0 -2.3343 0.2737 1.0303 H 0 0 0 0 0 0 -3.0901 -1.3112 1.1655 H 0 0 0 0 0 0 -2.2276 -0.6303 2.5360 H 0 0 0 0 0 0 -0.0948 -2.1215 -0.9498 H 0 0 0 0 0 0 -1.8333 -2.2597 -0.8186 H 0 0 0 0 0 0 -1.1090 -0.6911 -1.1157 H 0 0 0 0 0 0 2.2679 -0.4546 3.1565 H 0 0 0 0 0 0 3.5830 -2.7589 2.0990 H 0 0 0 0 0 0 4.3943 -1.3393 2.0475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00226026 > 12_S_11_17_14_13 > -25.7185 > 0.000200023 > 1 > 11_S_8_12_28 > 12_S_11_17_14_13 > 11_S_8_12_28 > 12_S_11_17_14_13 > ZINC00226026-140 $$$$ ZINC00226028 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 3.5131 2.1619 4.9530 C 0 0 0 0 0 0 2.2299 1.4818 4.5221 C 0 0 0 0 0 0 1.0389 1.6970 5.2484 C 0 0 0 0 0 0 -0.1545 1.0625 4.8500 C 0 0 0 0 0 0 -0.1514 0.2153 3.7261 C 0 0 0 0 0 0 1.0340 -0.0095 2.9995 C 0 0 0 0 0 0 2.2266 0.6257 3.3996 C 0 0 0 0 0 0 -1.6824 -0.5572 3.2096 S 0 0 0 0 0 0 -2.4728 -0.9154 4.3934 O 0 0 0 0 0 0 -1.3910 -1.5504 2.1650 O 0 0 0 0 0 0 -2.5098 0.7294 2.4489 N 0 0 1 0 0 0 -2.0833 1.1948 1.1234 C 0 0 2 0 0 0 -1.0479 0.8857 0.9719 H 0 0 0 0 0 0 -2.0953 2.7497 1.0971 C 0 0 0 0 0 0 -0.9889 3.3396 1.9905 C 0 0 0 0 0 0 -3.4615 3.3724 1.4541 C 0 0 0 0 0 0 -2.8553 0.5228 -0.0318 C 0 0 0 0 0 0 -3.4327 1.1913 -0.8882 O 0 0 0 0 0 0 -2.8670 -0.8157 -0.0551 N 0 0 0 0 0 0 -3.5269 -1.5072 -1.0707 N 0 0 0 0 0 0 4.0475 1.5378 5.6698 H 0 0 0 0 0 0 4.1670 2.3403 4.0988 H 0 0 0 0 0 0 3.3061 3.1239 5.4229 H 0 0 0 0 0 0 1.0347 2.3471 6.1119 H 0 0 0 0 0 0 -1.0750 1.2211 5.3933 H 0 0 0 0 0 0 1.0235 -0.6653 2.1412 H 0 0 0 0 0 0 3.1367 0.4516 2.8431 H 0 0 0 0 0 0 -3.5186 0.6030 2.5085 H 0 0 0 0 0 0 -1.8629 3.0592 0.0759 H 0 0 0 0 0 0 -1.1703 3.1248 3.0436 H 0 0 0 0 0 0 -0.9336 4.4231 1.8822 H 0 0 0 0 0 0 -0.0091 2.9360 1.7332 H 0 0 0 0 0 0 -3.4341 4.4567 1.3445 H 0 0 0 0 0 0 -4.2571 3.0069 0.8049 H 0 0 0 0 0 0 -3.7472 3.1564 2.4838 H 0 0 0 0 0 0 -2.3667 -1.3384 0.6644 H 0 0 0 0 0 0 -4.4204 -1.8462 -0.7193 H 0 0 0 0 0 0 -3.7260 -0.8396 -1.8173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00226028 > 12_R_11_17_14_13 > -27.0964 > 8.04265e-05 > 1 > 11_R_8_12_28 > 12_R_11_17_14_13 > 11_R_8_12_28 > 12_R_11_17_14_13 > ZINC00226028-141 $$$$ ZINC00236579 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.8039 2.6050 3.4320 C 0 0 0 0 0 0 -2.1732 1.2604 2.8260 C 0 0 0 0 0 0 -3.3529 0.6180 3.2536 C 0 0 0 0 0 0 -3.7267 -0.6223 2.7048 C 0 0 0 0 0 0 -2.9258 -1.2398 1.7188 C 0 0 0 0 0 0 -1.7439 -0.5922 1.2952 C 0 0 0 0 0 0 -1.3584 0.6541 1.8394 C 0 0 0 0 0 0 -0.2348 1.2884 1.4426 N 0 0 0 0 0 0 0.4728 0.9893 0.2068 C 0 0 2 0 0 0 0.7899 -0.0551 0.2317 H 0 0 0 0 0 0 1.6819 1.9386 0.0418 C 0 0 1 0 0 0 2.6028 1.3538 0.0015 H 0 0 0 0 0 0 1.4091 2.6221 -1.2973 C 0 0 1 0 0 0 1.9041 2.0916 -2.1122 H 0 0 0 0 0 0 -0.1124 2.5055 -1.4228 C 0 0 2 0 0 0 -0.6028 3.2371 -0.7768 H 0 0 0 0 0 0 -0.3256 1.1952 -0.9117 O 0 0 0 0 0 0 -0.6266 2.6051 -2.8671 C 0 0 0 0 0 0 -2.0298 2.7979 -2.8809 O 0 0 0 0 0 0 1.8683 3.9522 -1.1945 O 0 0 0 0 0 0 1.7714 2.9059 1.0941 O 0 0 0 0 0 0 -3.3146 -2.5410 1.1407 N 0 3 0 0 0 0 -2.5547 -3.0712 0.3361 O 0 0 0 0 0 0 -4.3769 -3.0393 1.5001 O 0 5 0 0 0 0 -1.7846 3.3759 2.6609 H 0 0 0 0 0 0 -2.5224 2.9117 4.1924 H 0 0 0 0 0 0 -0.8213 2.5553 3.9019 H 0 0 0 0 0 0 -3.9825 1.0747 4.0035 H 0 0 0 0 0 0 -4.6356 -1.1005 3.0417 H 0 0 0 0 0 0 -1.1448 -1.0659 0.5331 H 0 0 0 0 0 0 -0.1976 2.2719 1.6795 H 0 0 0 0 0 0 -0.1639 3.4614 -3.3603 H 0 0 0 0 0 0 -0.3569 1.7162 -3.4383 H 0 0 0 0 0 0 -2.3284 2.8060 -3.7772 H 0 0 0 0 0 0 1.9004 4.0810 -0.2460 H 0 0 0 0 0 0 1.8385 2.4092 1.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00236579 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 14.9094 > 0.000106463 > 1 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_R_17_13_18_16 > ZINC00236579-142 $$$$ ZINC00236582 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.8543 4.0283 -2.8609 C 0 0 0 0 0 0 -4.5403 2.6041 -3.2900 C 0 0 0 0 0 0 -5.0511 2.1320 -4.5161 C 0 0 0 0 0 0 -4.7805 0.8187 -4.9410 C 0 0 0 0 0 0 -3.9937 -0.0439 -4.1461 C 0 0 0 0 0 0 -3.4830 0.4349 -2.9190 C 0 0 0 0 0 0 -3.7489 1.7530 -2.4803 C 0 0 0 0 0 0 -3.2664 2.2284 -1.3114 N 0 0 0 0 0 0 -2.3318 1.5103 -0.4655 C 0 0 2 0 0 0 -2.7402 0.5220 -0.2371 H 0 0 0 0 0 0 -2.0451 2.2768 0.8154 C 0 0 0 0 0 0 -0.7251 1.6570 1.2608 C 0 0 2 0 0 0 -0.0461 2.4319 1.6194 H 0 0 0 0 0 0 -0.1845 0.9605 -0.0126 C 0 0 1 0 0 0 -0.2453 -0.1244 0.0987 H 0 0 0 0 0 0 -1.0842 1.3734 -1.0390 O 0 0 0 0 0 0 1.2431 1.3877 -0.3964 C 0 0 0 0 0 0 1.8103 0.4735 -1.3173 O 0 0 0 0 0 0 -0.9566 0.7223 2.3001 O 0 0 0 0 0 0 -3.7110 -1.4230 -4.5895 N 0 3 0 0 0 0 -3.1102 -2.1706 -3.8248 O 0 0 0 0 0 0 -4.1011 -1.7627 -5.7026 O 0 5 0 0 0 0 -3.9377 4.6144 -2.7917 H 0 0 0 0 0 0 -5.5159 4.5233 -3.5721 H 0 0 0 0 0 0 -5.3477 4.0325 -1.8884 H 0 0 0 0 0 0 -5.6551 2.7746 -5.1402 H 0 0 0 0 0 0 -5.1800 0.4718 -5.8834 H 0 0 0 0 0 0 -2.8689 -0.2267 -2.3266 H 0 0 0 0 0 0 -3.2728 3.2308 -1.2111 H 0 0 0 0 0 0 -1.8979 3.3310 0.5769 H 0 0 0 0 0 0 -2.8660 2.1792 1.5270 H 0 0 0 0 0 0 1.2444 2.3967 -0.8100 H 0 0 0 0 0 0 1.8775 1.3977 0.4908 H 0 0 0 0 0 0 2.6247 0.8253 -1.6410 H 0 0 0 0 0 0 -1.2878 1.1772 3.0594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00236582 > 9_S_16_8_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 22.8356 > 4.78217e-05 > 1 > 9_S_16_8_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > 9_S_16_8_11_10 > 12_R_19_14_11_13 > 14_S_16_12_17_15 > ZINC00236582-143 $$$$ ZINC00236594 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.0292 -1.4170 1.9672 C 0 0 0 0 0 0 -1.8535 -0.8094 1.4892 C 0 0 0 0 0 0 -1.4588 0.4588 1.9722 C 0 0 0 0 0 0 -2.2565 1.1056 2.9373 C 0 0 0 0 0 0 -3.4401 0.5061 3.4264 C 0 0 0 0 0 0 -3.8189 -0.7631 2.9317 C 0 0 0 0 0 0 -4.2652 1.1953 4.4375 N 0 3 0 0 0 0 -3.8941 2.2930 4.8406 O 0 0 0 0 0 0 -5.2850 0.6371 4.8301 O 0 5 0 0 0 0 -0.3402 1.0787 1.5469 N 0 0 0 0 0 0 0.4505 0.6694 0.4106 C 0 0 2 0 0 0 0.7778 -0.3600 0.5714 H 0 0 0 0 0 0 1.6713 1.6254 0.3499 C 0 0 1 0 0 0 2.3253 1.3928 1.1925 H 0 0 0 0 0 0 2.4538 1.4362 -0.9580 C 0 0 1 0 0 0 2.9885 0.4848 -0.9298 H 0 0 0 0 0 0 1.5176 1.4689 -2.1656 C 0 0 2 0 0 0 1.0504 2.4519 -2.2579 H 0 0 0 0 0 0 0.4234 0.4137 -1.9615 C 0 0 0 0 0 0 -0.2888 0.7405 -0.7756 O 0 0 0 0 0 0 2.2923 1.2113 -3.3238 O 0 0 0 0 0 0 3.3789 2.4972 -1.1192 O 0 0 0 0 0 0 1.3014 2.9854 0.4746 O 0 0 0 0 0 0 -3.3267 -2.3847 1.5902 H 0 0 0 0 0 0 -1.2707 -1.3270 0.7423 H 0 0 0 0 0 0 -1.9613 2.0750 3.3125 H 0 0 0 0 0 0 -4.7207 -1.2379 3.2917 H 0 0 0 0 0 0 -0.2477 2.0776 1.7129 H 0 0 0 0 0 0 -0.2735 0.4190 -2.7999 H 0 0 0 0 0 0 0.8393 -0.5928 -1.8907 H 0 0 0 0 0 0 1.7251 1.2804 -4.0786 H 0 0 0 0 0 0 3.6662 2.4244 -2.0231 H 0 0 0 0 0 0 2.0394 3.4478 0.0880 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00236594 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 9.83646 > 8.42763e-05 > 1 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_S_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC00236594-144 $$$$ ZINC00238343 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.7688 0.0396 -0.0547 C 0 0 0 0 0 0 -2.1245 1.5176 0.0268 C 0 0 0 0 0 0 -3.2421 1.8481 0.4132 O 0 0 0 0 0 0 -1.1521 2.3776 -0.3210 N 0 0 0 0 0 0 -1.1965 3.7973 -0.3508 C 0 0 0 0 0 0 0.0279 4.4912 -0.2295 C 0 0 0 0 0 0 0.0548 5.8994 -0.2648 C 0 0 0 0 0 0 -1.1439 6.6175 -0.4328 C 0 0 0 0 0 0 -2.3686 5.9393 -0.5768 C 0 0 0 0 0 0 -2.3948 4.5310 -0.5388 C 0 0 0 0 0 0 -1.1008 8.4083 -0.4475 S 0 0 0 0 0 0 0.2008 8.8500 -0.9702 O 0 0 0 0 0 0 -2.3601 8.9072 -1.0179 O 0 0 0 0 0 0 -1.1357 8.7840 1.2288 N 0 0 2 0 0 0 -0.1545 8.3118 2.1306 N 0 0 0 0 0 0 -0.5810 7.5839 3.3345 C 0 0 0 0 0 0 0.5905 6.8742 4.0368 C 0 0 0 0 0 0 1.6175 7.8153 4.3268 O 0 0 0 0 0 0 2.1283 8.4320 3.1492 C 0 0 0 0 0 0 0.9979 9.1774 2.4179 C 0 0 0 0 0 0 -1.4628 -0.2273 -1.0661 H 0 0 0 0 0 0 -0.9599 -0.1991 0.6356 H 0 0 0 0 0 0 -2.6318 -0.5724 0.2102 H 0 0 0 0 0 0 -0.2605 1.9600 -0.5341 H 0 0 0 0 0 0 0.9555 3.9534 -0.0969 H 0 0 0 0 0 0 0.9849 6.4393 -0.1578 H 0 0 0 0 0 0 -3.2817 6.4993 -0.7184 H 0 0 0 0 0 0 -3.3446 4.0308 -0.6628 H 0 0 0 0 0 0 -2.0805 8.6774 1.5937 H 0 0 0 0 0 0 -1.0452 8.2884 4.0264 H 0 0 0 0 0 0 -1.3403 6.8491 3.0638 H 0 0 0 0 0 0 0.9847 6.0706 3.4126 H 0 0 0 0 0 0 0.2520 6.4182 4.9674 H 0 0 0 0 0 0 2.5768 7.6799 2.4981 H 0 0 0 0 0 0 2.9210 9.1276 3.4252 H 0 0 0 0 0 0 1.3771 9.5915 1.4823 H 0 0 0 0 0 0 0.6623 10.0197 3.0243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00238343 > 25.5789 > 7.80007e-05 > 1 > 14_S_11_15_29 > 14_S_11_15_29 > ZINC00238343-145 $$$$ ZINC00243920 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3859 -3.3706 -6.0672 C 0 0 0 0 0 0 2.2659 -2.5338 -4.8024 C 0 0 0 0 0 0 1.8805 -1.1828 -4.9331 C 0 0 0 0 0 0 1.7248 -0.3657 -3.7995 C 0 0 0 0 0 0 1.9496 -0.8888 -2.5079 C 0 0 0 0 0 0 2.3408 -2.2349 -2.3776 C 0 0 0 0 0 0 2.5113 -3.0693 -3.5061 C 0 0 0 0 0 0 2.9330 -4.4677 -3.2833 N 0 3 0 0 0 0 2.5206 -5.0288 -2.2732 O 0 0 0 0 0 0 3.6948 -4.9926 -4.0881 O 0 5 0 0 0 0 1.8072 -0.1510 -1.3863 N 0 0 0 0 0 0 1.5253 1.2737 -1.3757 C 0 0 1 0 0 0 0.6688 1.4566 -2.0298 H 0 0 0 0 0 0 1.2021 1.6877 0.0726 C 0 0 1 0 0 0 2.0585 1.4494 0.7061 H 0 0 0 0 0 0 0.9048 3.2037 0.1002 C 0 0 2 0 0 0 -0.0571 3.4067 -0.3734 H 0 0 0 0 0 0 2.0219 3.9981 -0.5999 C 0 0 2 0 0 0 1.7130 5.0384 -0.7187 H 0 0 0 0 0 0 2.3656 3.3974 -1.9716 C 0 0 0 0 0 0 2.6255 2.0041 -1.8145 O 0 0 0 0 0 0 3.1999 3.9821 0.1917 O 0 0 0 0 0 0 0.9044 3.6918 1.4259 O 0 0 0 0 0 0 0.0736 0.9601 0.5004 O 0 0 0 0 0 0 3.4342 -3.5609 -6.3006 H 0 0 0 0 0 0 1.8774 -4.3284 -5.9513 H 0 0 0 0 0 0 1.9400 -2.8659 -6.9246 H 0 0 0 0 0 0 1.6984 -0.7603 -5.9108 H 0 0 0 0 0 0 1.4386 0.6646 -3.9473 H 0 0 0 0 0 0 2.5207 -2.6513 -1.3970 H 0 0 0 0 0 0 2.2497 -0.5079 -0.5497 H 0 0 0 0 0 0 1.5441 3.5452 -2.6748 H 0 0 0 0 0 0 3.2400 3.8868 -2.4025 H 0 0 0 0 0 0 3.6761 3.1954 -0.0438 H 0 0 0 0 0 0 1.8148 3.9142 1.5954 H 0 0 0 0 0 0 0.1197 0.1195 0.0667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00243920 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 22.6361 > 7.01707e-05 > 1 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > 12_R_21_11_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_22_16_20_19 > ZINC00243920-146 $$$$ ZINC00246238 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.0052 -4.3047 -3.1381 C 0 0 0 0 0 0 0.5757 -4.0688 -1.7401 C 0 0 2 0 0 0 1.5156 -3.5233 -1.8410 H 0 0 0 0 0 0 0.8139 -5.3842 -0.9709 C 0 0 2 0 0 0 -0.1020 -5.9771 -0.9341 H 0 0 0 0 0 0 1.2864 -5.0434 0.4389 C 0 0 1 0 0 0 2.2409 -4.5152 0.4010 H 0 0 0 0 0 0 0.2256 -4.1812 1.1321 C 0 0 2 0 0 0 -0.7148 -4.7286 1.2262 H 0 0 0 0 0 0 -0.0350 -2.9062 0.2968 C 0 0 2 0 0 0 -0.9051 -2.3885 0.7067 H 0 0 0 0 0 0 -0.3567 -3.2545 -1.0206 O 0 0 0 0 0 0 1.0962 -1.9903 0.4042 N 0 0 0 0 0 0 1.0846 -0.7224 -0.0597 C 0 0 0 0 0 0 -0.0711 -0.1207 -0.6088 C 0 0 0 0 0 0 -0.0270 1.2047 -1.0792 C 0 0 0 0 0 0 1.1703 1.9407 -1.0052 C 0 0 0 0 0 0 2.3369 1.3560 -0.4619 C 0 0 0 0 0 0 2.2796 0.0225 0.0064 C 0 0 0 0 0 0 3.5956 2.1226 -0.3828 N 0 3 0 0 0 0 4.5806 1.5694 0.0959 O 0 0 0 0 0 0 3.5978 3.2768 -0.7980 O 0 5 0 0 0 0 0.7138 -3.8350 2.4105 O 0 0 0 0 0 0 1.4554 -6.2267 1.1928 O 0 0 0 0 0 0 1.8491 -6.1516 -1.5398 O 0 0 0 0 0 0 -0.9608 -4.8261 -3.0858 H 0 0 0 0 0 0 -0.1654 -3.3601 -3.6573 H 0 0 0 0 0 0 0.6720 -4.9078 -3.7437 H 0 0 0 0 0 0 2.0066 -2.4251 0.4750 H 0 0 0 0 0 0 -1.0017 -0.6625 -0.6935 H 0 0 0 0 0 0 -0.9136 1.6553 -1.5015 H 0 0 0 0 0 0 1.1930 2.9580 -1.3704 H 0 0 0 0 0 0 3.1706 -0.4240 0.4236 H 0 0 0 0 0 0 0.8996 -2.9042 2.3664 H 0 0 0 0 0 0 1.4095 -5.9423 2.1001 H 0 0 0 0 0 0 2.0908 -6.7656 -0.8543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00246238 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 8.19897 > 5.98186e-05 > 1 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 2_R_12_4_1_3 > 4_R_25_6_2_5 > 6_S_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > ZINC00246238-147 $$$$ ZINC00246309 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.6325 -2.6072 -2.0302 C 0 0 0 0 0 0 4.4016 -1.6633 -2.7423 C 0 0 0 0 0 0 4.9060 -0.5126 -2.0904 C 0 0 0 0 0 0 4.6181 -0.3097 -0.7240 C 0 0 0 0 0 0 3.8376 -1.2456 -0.0213 C 0 0 0 0 0 0 3.3510 -2.3998 -0.6652 C 0 0 0 0 0 0 3.4640 -0.9645 1.7084 S 0 0 0 0 0 0 4.5743 -0.2091 2.3069 O 0 0 0 0 0 0 3.0195 -2.2357 2.2996 O 0 0 0 0 0 0 2.0863 0.0898 1.6553 N 0 0 0 0 0 0 0.7596 -0.4614 1.3178 C 0 0 0 0 0 0 0.3672 -0.1309 -0.1330 C 0 0 0 0 0 0 0.4479 1.3774 -0.3956 C 0 0 0 0 0 0 1.8584 1.8836 -0.0719 C 0 0 0 0 0 0 2.2686 1.5284 1.3701 C 0 0 0 0 0 0 5.6943 0.5190 -2.8363 C 0 0 0 0 0 0 5.6035 1.7125 -2.5787 O 0 0 0 0 0 0 6.5414 0.0619 -3.7484 N 0 0 0 0 0 0 3.2507 -3.4855 -2.5311 H 0 0 0 0 0 0 4.5870 -1.8215 -3.7951 H 0 0 0 0 0 0 4.9819 0.5694 -0.2099 H 0 0 0 0 0 0 2.7592 -3.1119 -0.1082 H 0 0 0 0 0 0 0.0260 -0.0407 2.0063 H 0 0 0 0 0 0 0.7456 -1.5396 1.4821 H 0 0 0 0 0 0 -0.6436 -0.4889 -0.3316 H 0 0 0 0 0 0 1.0202 -0.6610 -0.8266 H 0 0 0 0 0 0 0.1989 1.5947 -1.4347 H 0 0 0 0 0 0 -0.2840 1.9011 0.2205 H 0 0 0 0 0 0 2.5689 1.4615 -0.7815 H 0 0 0 0 0 0 1.9061 2.9643 -0.2106 H 0 0 0 0 0 0 1.6618 2.0967 2.0757 H 0 0 0 0 0 0 3.3022 1.8233 1.5560 H 0 0 0 0 0 0 6.6451 -0.9287 -3.8873 H 0 0 0 0 0 0 7.1089 0.7333 -4.2396 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00246309 > -29.7242 > 0.000120497 > 1 > ZINC00246309-148 $$$$ ZINC00248269 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.7689 -5.2742 0.1739 C 0 0 0 0 0 0 -2.2637 -4.2840 1.0631 O 0 0 0 0 0 0 -1.4556 -3.8555 2.0946 C 0 0 0 0 0 0 -0.1482 -4.3482 2.3231 C 0 0 0 0 0 0 0.6213 -3.8647 3.3969 C 0 0 0 0 0 0 0.0997 -2.8793 4.2636 C 0 0 0 0 0 0 -1.2036 -2.3881 4.0358 C 0 0 0 0 0 0 -1.9865 -2.8691 2.9565 C 0 0 0 0 0 0 -3.2646 -2.4282 2.6836 O 0 0 0 0 0 0 -3.8456 -1.4383 3.5182 C 0 0 0 0 0 0 0.8781 -2.3505 5.3979 C 0 0 0 0 0 0 2.0746 -2.7651 5.6513 N 0 0 0 0 0 0 2.4923 -2.0653 6.7652 N 0 0 0 0 0 0 3.7255 -2.2789 7.2859 C 0 0 0 0 0 0 4.1090 -1.5793 8.3780 N 0 0 0 0 0 0 5.3443 -1.6221 9.1073 N 0 3 0 0 0 0 6.2018 -2.3989 8.7063 O 0 0 0 0 0 0 5.3953 -0.8626 10.0619 O 0 5 0 0 0 0 -1.5434 -6.2042 0.6972 H 0 0 0 0 0 0 -0.8789 -4.9285 -0.3535 H 0 0 0 0 0 0 -2.5294 -5.4950 -0.5752 H 0 0 0 0 0 0 0.2872 -5.1011 1.6842 H 0 0 0 0 0 0 1.6146 -4.2639 3.5403 H 0 0 0 0 0 0 -1.5997 -1.6354 4.6992 H 0 0 0 0 0 0 -3.9367 -1.7873 4.5475 H 0 0 0 0 0 0 -3.2720 -0.5109 3.4964 H 0 0 0 0 0 0 -4.8494 -1.2119 3.1583 H 0 0 0 0 0 0 0.3785 -1.5902 6.0053 H 0 0 0 0 0 0 1.8433 -1.3980 7.1651 H 0 0 0 0 0 0 5.4481 -3.3996 7.0145 H 0 0 0 0 0 0 3.4985 -0.9048 8.8109 H 0 0 0 0 0 0 4.5114 -3.1882 6.6787 N 0 3 0 0 0 0 4.1509 -3.6717 5.8635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 32 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 M CHG 3 16 1 18 -1 32 1 M END > ZINC00248269 > 30.3544 > 5.58528e-05 > 1 > ZINC00248269-149 $$$$ ZINC00255951 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.0062 0.9766 0.1895 C 0 0 0 0 0 0 -0.6490 1.5959 1.2933 O 0 0 0 0 0 0 -0.7042 2.9743 1.3316 C 0 0 0 0 0 0 -0.1475 3.8112 0.3351 C 0 0 0 0 0 0 -0.2486 5.2137 0.4327 C 0 0 0 0 0 0 -0.8866 5.7905 1.5534 C 0 0 0 0 0 0 -1.4505 4.9725 2.5614 C 0 0 0 0 0 0 -1.3542 3.5682 2.4376 C 0 0 0 0 0 0 -1.9116 2.7723 3.4044 O 0 0 0 0 0 0 -0.9864 2.3853 4.4052 C 0 0 0 0 0 0 -2.0894 5.4659 3.6807 O 0 0 0 0 0 0 -2.2261 6.8722 3.8189 C 0 0 0 0 0 0 0.3617 6.0757 -0.6309 C 0 0 0 0 0 0 1.3762 5.7304 -1.2321 O 0 0 0 0 0 0 -0.2979 7.2030 -0.9020 N 0 0 0 0 0 0 0.1866 8.2799 -1.7531 C 0 0 0 0 0 0 0.1875 9.5801 -0.9493 C 0 0 0 0 0 0 -0.5661 9.7074 0.0190 O 0 0 0 0 0 0 1.0184 10.5505 -1.3499 N 0 0 0 0 0 0 1.0548 11.7702 -0.6763 N 0 0 0 0 0 0 -0.0528 -0.1058 0.3084 H 0 0 0 0 0 0 1.0465 1.2566 0.1326 H 0 0 0 0 0 0 -0.4996 1.2261 -0.7508 H 0 0 0 0 0 0 0.3634 3.3996 -0.5225 H 0 0 0 0 0 0 -0.9253 6.8661 1.6335 H 0 0 0 0 0 0 -0.5697 3.2558 4.9139 H 0 0 0 0 0 0 -1.4908 1.7705 5.1503 H 0 0 0 0 0 0 -0.1670 1.8000 3.9858 H 0 0 0 0 0 0 -2.7679 7.0909 4.7390 H 0 0 0 0 0 0 -1.2542 7.3629 3.8850 H 0 0 0 0 0 0 -2.7942 7.3017 2.9926 H 0 0 0 0 0 0 -1.1008 7.4288 -0.3333 H 0 0 0 0 0 0 1.1884 8.0784 -2.1372 H 0 0 0 0 0 0 -0.4781 8.3867 -2.6102 H 0 0 0 0 0 0 1.6245 10.4216 -2.1482 H 0 0 0 0 0 0 0.1667 11.8791 -0.1842 H 0 0 0 0 0 0 1.7845 11.7382 0.0339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00255951 > -16.44 > 6.56886e-05 > 1 > ZINC00255951-150 $$$$ ZINC00256130 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.3602 -3.2607 5.0278 C 0 0 0 0 0 0 -4.3820 -2.2043 4.6240 C 0 0 0 0 0 0 -3.3567 -2.2595 3.7119 C 0 0 0 0 0 0 -2.7222 -1.0455 3.6709 O 0 0 0 0 0 0 -3.4031 -0.3019 4.5781 C 0 0 0 0 0 0 -4.4030 -0.9336 5.1802 N 0 0 0 0 0 0 -2.9430 0.9951 4.7164 N 0 0 0 0 0 0 -3.3420 2.0810 5.4015 C 0 0 0 0 0 0 -2.8168 3.3410 5.0387 C 0 0 0 0 0 0 -3.2052 4.5017 5.7370 C 0 0 0 0 0 0 -4.1218 4.4026 6.7995 C 0 0 0 0 0 0 -4.6481 3.1529 7.1757 C 0 0 0 0 0 0 -4.2571 1.9936 6.4766 C 0 0 0 0 0 0 -4.5891 5.8854 7.6880 S 0 0 0 0 0 0 -5.0389 6.9072 6.7345 O 0 0 0 0 0 0 -5.4053 5.5070 8.8487 O 0 0 0 0 0 0 -3.1056 6.4257 8.3149 N 0 0 0 0 0 0 -2.8502 -3.3382 2.8158 C 0 0 0 0 0 0 -4.9179 -3.9482 5.7484 H 0 0 0 0 0 0 -6.2475 -2.8248 5.4876 H 0 0 0 0 0 0 -5.6882 -3.8443 4.1678 H 0 0 0 0 0 0 -2.1911 1.1613 4.0685 H 0 0 0 0 0 0 -2.1156 3.4333 4.2221 H 0 0 0 0 0 0 -2.8113 5.4706 5.4666 H 0 0 0 0 0 0 -5.3486 3.0868 7.9952 H 0 0 0 0 0 0 -4.6689 1.0423 6.7804 H 0 0 0 0 0 0 -3.2287 7.3865 8.6264 H 0 0 0 0 0 0 -2.8492 5.8275 9.0969 H 0 0 0 0 0 0 -1.8121 -3.1582 2.5355 H 0 0 0 0 0 0 -3.4433 -3.3903 1.9029 H 0 0 0 0 0 0 -2.9017 -4.3087 3.3095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00256130 > -47.8074 > 7.38329e-05 > 1 > ZINC00256130-151 $$$$ ZINC00257943 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.5722 -1.6968 11.3561 C 0 0 0 0 0 0 2.0213 -1.7615 9.9270 C 0 0 0 0 0 0 1.4307 -1.1603 8.7730 C 0 0 0 0 0 0 2.1483 -1.4727 7.7153 N 0 0 0 0 0 0 3.1952 -2.2712 8.1915 O 0 0 0 0 0 0 3.0909 -2.4349 9.5777 N 0 0 0 0 0 0 0.1993 -0.3139 8.7497 C 0 0 0 0 0 0 -0.4559 -0.0564 9.7609 O 0 0 0 0 0 0 -0.1212 0.1316 7.5254 N 0 0 0 0 0 0 -1.1852 0.9246 7.2337 N 0 0 0 0 0 0 -1.4263 1.2558 6.0092 C 0 0 0 0 0 0 -0.7342 0.7458 4.8031 C 0 0 0 0 0 0 -0.4838 -0.6374 4.6478 C 0 0 0 0 0 0 0.1722 -1.1440 3.5103 C 0 0 0 0 0 0 0.5714 -0.2437 2.4944 C 0 0 0 0 0 0 0.3056 1.1321 2.6218 C 0 0 0 0 0 0 -0.3489 1.6309 3.7655 C 0 0 0 0 0 0 -0.5919 2.9736 3.8521 O 0 0 0 0 0 0 0.3768 -2.5048 3.4672 O 0 0 0 0 0 0 1.0852 -3.0436 2.3605 C 0 0 0 0 0 0 0.5694 -2.1087 11.4702 H 0 0 0 0 0 0 2.2361 -2.2576 12.0144 H 0 0 0 0 0 0 1.5470 -0.6670 11.7124 H 0 0 0 0 0 0 0.4790 -0.1271 6.7541 H 0 0 0 0 0 0 -2.2097 1.9949 5.8371 H 0 0 0 0 0 0 -0.8084 -1.3349 5.4066 H 0 0 0 0 0 0 1.0753 -0.5848 1.6029 H 0 0 0 0 0 0 0.6111 1.7986 1.8289 H 0 0 0 0 0 0 -0.2735 3.4760 3.1178 H 0 0 0 0 0 0 2.0901 -2.6254 2.2879 H 0 0 0 0 0 0 0.5525 -2.8718 1.4243 H 0 0 0 0 0 0 1.1860 -4.1214 2.4886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00257943 > 26.9806 > 5.53316e-05 > 1 > ZINC00257943-152 $$$$ ZINC00257945 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7449 -0.9945 0.0580 C 0 0 0 0 0 0 0.2191 0.1538 0.0381 C 0 0 0 0 0 0 -0.0554 1.5562 0.0385 C 0 0 0 0 0 0 1.0836 2.2142 0.0171 N 0 0 0 0 0 0 2.0845 1.2352 0.0030 O 0 0 0 0 0 0 1.5152 -0.0434 0.0166 N 0 0 0 0 0 0 -1.4067 2.1931 0.0596 C 0 0 0 0 0 0 -2.4553 1.5466 0.0794 O 0 0 0 0 0 0 -1.3745 3.5354 0.0550 N 0 0 0 0 0 0 -2.4733 4.3281 0.0713 N 0 0 0 0 0 0 -2.2883 5.6006 0.0643 C 0 0 0 0 0 0 -3.3967 6.5793 0.0802 C 0 0 0 0 0 0 -3.0463 7.9478 0.0700 C 0 0 0 0 0 0 -4.0220 8.9632 0.0836 C 0 0 0 0 0 0 -5.3883 8.5975 0.1080 C 0 0 0 0 0 0 -5.7556 7.2402 0.1184 C 0 0 0 0 0 0 -4.7759 6.2303 0.1047 C 0 0 0 0 0 0 -5.2099 4.9351 0.1161 O 0 0 0 0 0 0 -3.5663 10.2628 0.0718 O 0 0 0 0 0 0 -4.5262 11.3099 0.0850 C 0 0 0 0 0 0 -1.4032 -0.9686 -0.8104 H 0 0 0 0 0 0 -0.2293 -1.9552 0.0522 H 0 0 0 0 0 0 -1.3732 -0.9632 0.9482 H 0 0 0 0 0 0 -0.4705 3.9878 0.0382 H 0 0 0 0 0 0 -1.2718 5.9981 0.0457 H 0 0 0 0 0 0 -2.0069 8.2415 0.0514 H 0 0 0 0 0 0 -6.1753 9.3357 0.1191 H 0 0 0 0 0 0 -6.8010 6.9683 0.1370 H 0 0 0 0 0 0 -4.4838 4.3191 0.1056 H 0 0 0 0 0 0 -5.1404 11.2767 0.9859 H 0 0 0 0 0 0 -4.0111 12.2704 0.0733 H 0 0 0 0 0 0 -5.1707 11.2713 -0.7942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00257945 > 20.6712 > 7.56686e-05 > 1 > ZINC00257945-153 $$$$ ZINC00259821 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.3767 -2.8221 -0.0357 C 0 0 0 0 0 0 1.1776 -2.0627 -0.0200 O 0 0 0 0 0 0 1.2684 -0.6864 -0.0139 C 0 0 0 0 0 0 2.4970 0.0181 -0.0222 C 0 0 0 0 0 0 2.5150 1.4246 -0.0152 C 0 0 0 0 0 0 1.3090 2.1569 0.0002 C 0 0 0 0 0 0 0.0854 1.4548 0.0085 C 0 0 0 0 0 0 0.0542 0.0375 0.0016 C 0 0 0 0 0 0 -1.1119 -0.7001 0.0092 O 0 0 0 0 0 0 -2.3540 -0.0133 0.0248 C 0 0 0 0 0 0 1.3045 3.6359 0.0078 C 0 0 0 0 0 0 2.3456 4.3608 0.0016 N 0 0 0 0 0 0 2.2195 5.7512 0.0099 N 0 0 0 0 0 0 3.2699 6.5894 0.0044 C 0 0 0 0 0 0 2.9102 7.8587 0.0142 N 0 0 0 0 0 0 1.5324 7.7908 0.0266 N 0 0 0 0 0 0 1.1184 6.5548 0.0241 N 0 0 0 0 0 0 4.5716 6.1235 -0.0100 N 0 0 0 0 0 0 2.1285 -3.8834 -0.0387 H 0 0 0 0 0 0 2.9657 -2.6194 -0.9310 H 0 0 0 0 0 0 2.9831 -2.6286 0.8501 H 0 0 0 0 0 0 3.4437 -0.4991 -0.0341 H 0 0 0 0 0 0 3.4660 1.9382 -0.0218 H 0 0 0 0 0 0 -0.8309 2.0245 0.0204 H 0 0 0 0 0 0 -3.1654 -0.7411 0.0290 H 0 0 0 0 0 0 -2.4592 0.6013 0.9198 H 0 0 0 0 0 0 -2.4765 0.6103 -0.8617 H 0 0 0 0 0 0 0.3115 4.0953 0.0196 H 0 0 0 0 0 0 4.7520 5.1325 -0.0166 H 0 0 0 0 0 0 5.3475 6.7650 -0.0138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00259821 > -2.6073 > 0.000135569 > 1 > ZINC00259821-154 $$$$ ZINC00259828 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.3101 -1.9883 0.0035 C 0 0 0 0 0 0 -1.1930 -0.5728 0.0094 O 0 0 0 0 0 0 0.0699 -0.0239 0.0006 C 0 0 0 0 0 0 1.2661 -0.7740 -0.0140 C 0 0 0 0 0 0 2.5115 -0.1215 -0.0221 C 0 0 0 0 0 0 2.5998 1.2943 -0.0159 C 0 0 0 0 0 0 1.3957 2.0549 -0.0011 C 0 0 0 0 0 0 0.1545 1.3791 0.0068 C 0 0 0 0 0 0 1.3477 3.5414 0.0067 C 0 0 0 0 0 0 2.3417 4.3285 0.0017 N 0 0 0 0 0 0 2.1447 5.7081 0.0103 N 0 0 0 0 0 0 3.1551 6.5931 0.0057 C 0 0 0 0 0 0 2.7376 7.8449 0.0157 N 0 0 0 0 0 0 1.3639 7.7130 0.0273 N 0 0 0 0 0 0 1.0072 6.4589 0.0242 N 0 0 0 0 0 0 4.4752 6.1825 -0.0081 N 0 0 0 0 0 0 3.8131 1.9555 -0.0236 O 0 0 0 0 0 0 5.0146 1.1979 -0.0383 C 0 0 0 0 0 0 -0.8484 -2.4304 0.8874 H 0 0 0 0 0 0 -2.3652 -2.2619 0.0118 H 0 0 0 0 0 0 -0.8647 -2.4215 -0.8931 H 0 0 0 0 0 0 1.2574 -1.8531 -0.0193 H 0 0 0 0 0 0 3.3929 -0.7432 -0.0333 H 0 0 0 0 0 0 -0.7681 1.9419 0.0180 H 0 0 0 0 0 0 0.3361 3.9581 0.0179 H 0 0 0 0 0 0 4.6840 5.1954 -0.0149 H 0 0 0 0 0 0 5.2283 6.8495 -0.0115 H 0 0 0 0 0 0 5.1017 0.5693 0.8489 H 0 0 0 0 0 0 5.0856 0.5781 -0.9330 H 0 0 0 0 0 0 5.8662 1.8782 -0.0426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00259828 > -1.37951 > 0.000127215 > 1 > ZINC00259828-155 $$$$ ZINC00259833 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.1038 7.0679 1.4570 C 0 0 0 0 0 0 4.7987 6.2882 1.4738 C 0 0 0 0 0 0 4.2749 5.9452 2.5338 O 0 0 0 0 0 0 4.3361 6.0389 0.2328 O 0 0 0 0 0 0 3.1340 5.3947 0.0804 C 0 0 0 0 0 0 3.1259 4.0399 -0.3038 C 0 0 0 0 0 0 1.9081 3.3627 -0.4947 C 0 0 0 0 0 0 0.6782 4.0314 -0.3024 C 0 0 0 0 0 0 0.6946 5.3987 0.0513 C 0 0 0 0 0 0 1.9150 6.0937 0.2438 C 0 0 0 0 0 0 1.9876 7.4325 0.5691 O 0 0 0 0 0 0 0.8063 8.0819 1.0139 C 0 0 0 0 0 0 -0.6312 3.3624 -0.5173 C 0 0 0 0 0 0 -0.9926 2.1672 -0.2721 N 0 0 0 0 0 0 -0.2061 1.2900 0.4716 N 0 0 0 0 0 0 -0.0351 -0.0052 0.1599 C 0 0 0 0 0 0 0.7410 -0.6371 1.0188 N 0 0 0 0 0 0 1.0528 0.3465 1.9354 N 0 0 0 0 0 0 0.4877 1.4800 1.6264 N 0 0 0 0 0 0 -0.6237 -0.5669 -0.9578 N 0 0 0 0 0 0 5.9594 8.0293 0.9653 H 0 0 0 0 0 0 6.4502 7.2454 2.4749 H 0 0 0 0 0 0 6.8696 6.5093 0.9200 H 0 0 0 0 0 0 4.0599 3.5161 -0.4460 H 0 0 0 0 0 0 1.9308 2.3237 -0.7907 H 0 0 0 0 0 0 -0.2496 5.9072 0.1707 H 0 0 0 0 0 0 1.0569 9.0852 1.3580 H 0 0 0 0 0 0 0.0799 8.1832 0.2068 H 0 0 0 0 0 0 0.3486 7.5519 1.8506 H 0 0 0 0 0 0 -1.3816 4.0173 -0.9681 H 0 0 0 0 0 0 -1.3421 -0.0435 -1.4326 H 0 0 0 0 0 0 -0.6174 -1.5689 -1.0578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00259833 > -3.23358 > 0.000175419 > 1 > ZINC00259833-156 $$$$ ZINC00259834 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9123 -4.2020 -1.1173 C 0 0 0 0 0 0 0.9768 -2.6926 -1.2877 C 0 0 0 0 0 0 0.8480 -2.1689 -2.3947 O 0 0 0 0 0 0 1.1929 -2.0545 -0.1215 O 0 0 0 0 0 0 1.1983 -0.6829 -0.1031 C 0 0 0 0 0 0 2.4285 0.0033 -0.1177 C 0 0 0 0 0 0 2.4572 1.4091 -0.0767 C 0 0 0 0 0 0 1.2544 2.1463 -0.0062 C 0 0 0 0 0 0 0.0251 1.4514 0.0300 C 0 0 0 0 0 0 -0.0168 0.0348 -0.0111 C 0 0 0 0 0 0 -1.1835 -0.7004 0.0398 O 0 0 0 0 0 0 -2.4226 -0.0091 -0.0070 C 0 0 0 0 0 0 1.2593 3.6249 0.0363 C 0 0 0 0 0 0 2.3040 4.3439 0.0121 N 0 0 0 0 0 0 2.1871 5.7343 0.0620 N 0 0 0 0 0 0 3.2410 6.5674 0.0247 C 0 0 0 0 0 0 2.8897 7.8376 0.0860 N 0 0 0 0 0 0 1.5140 7.7759 0.1671 N 0 0 0 0 0 0 1.0930 6.5423 0.1536 N 0 0 0 0 0 0 4.5373 6.0960 -0.0693 N 0 0 0 0 0 0 0.0987 -4.4682 -0.4432 H 0 0 0 0 0 0 0.7391 -4.6835 -2.0795 H 0 0 0 0 0 0 1.8483 -4.5753 -0.7034 H 0 0 0 0 0 0 3.3528 -0.5531 -0.1709 H 0 0 0 0 0 0 3.4109 1.9171 -0.1000 H 0 0 0 0 0 0 -0.8861 2.0259 0.0950 H 0 0 0 0 0 0 -2.5064 0.6008 -0.9077 H 0 0 0 0 0 0 -3.2368 -0.7335 -0.0241 H 0 0 0 0 0 0 -2.5614 0.6205 0.8727 H 0 0 0 0 0 0 0.2701 4.0893 0.0927 H 0 0 0 0 0 0 4.7097 5.1056 -0.1338 H 0 0 0 0 0 0 5.3141 6.7345 -0.1189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00259834 > -10.3363 > 6.32142e-05 > 1 > ZINC00259834-157 $$$$ ZINC00259843 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0025 -2.7647 0.0377 C 0 0 0 0 0 0 1.2156 -2.0312 -0.0352 O 0 0 0 0 0 0 1.1560 -0.6527 -0.0260 C 0 0 0 0 0 0 -0.0526 0.0841 -0.0136 C 0 0 0 0 0 0 -0.0404 1.4946 -0.0101 C 0 0 0 0 0 0 1.1978 2.1743 -0.0195 C 0 0 0 0 0 0 2.4191 1.4587 -0.0314 C 0 0 0 0 0 0 2.3831 0.0464 -0.0377 C 0 0 0 0 0 0 3.5567 -0.6611 -0.0337 O 0 0 0 0 0 0 4.0763 -0.8847 -1.3328 C 0 0 0 0 0 0 3.6612 2.0598 -0.0418 O 0 0 0 0 0 0 3.7308 3.4759 0.0255 C 0 0 0 0 0 0 -1.3218 2.2325 0.0027 C 0 0 0 0 0 0 -1.4278 3.4966 0.0064 N 0 0 0 0 0 0 -2.6948 4.0834 0.0159 N 0 0 0 0 0 0 -2.8952 5.4122 0.0293 C 0 0 0 0 0 0 -4.1742 5.7354 0.0356 N 0 0 0 0 0 0 -4.8046 4.5084 0.0252 N 0 0 0 0 0 0 -3.9414 3.5318 0.0135 N 0 0 0 0 0 0 -1.8407 6.3065 0.0361 N 0 0 0 0 0 0 -0.5499 -2.5337 0.9494 H 0 0 0 0 0 0 -0.6311 -2.5747 -0.8296 H 0 0 0 0 0 0 0.2289 -3.8309 0.0519 H 0 0 0 0 0 0 -1.0057 -0.4224 -0.0075 H 0 0 0 0 0 0 1.1928 3.2533 -0.0172 H 0 0 0 0 0 0 4.9988 -1.4605 -1.2627 H 0 0 0 0 0 0 3.3733 -1.4498 -1.9465 H 0 0 0 0 0 0 4.3046 0.0551 -1.8374 H 0 0 0 0 0 0 4.7765 3.7831 0.0384 H 0 0 0 0 0 0 3.2624 3.9398 -0.8435 H 0 0 0 0 0 0 3.2650 3.8559 0.9358 H 0 0 0 0 0 0 -2.2172 1.6035 0.0087 H 0 0 0 0 0 0 -0.8922 5.9682 0.0435 H 0 0 0 0 0 0 -2.0094 7.2989 0.0591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00259843 > 3.48056 > 8.37773e-05 > 1 > ZINC00259843-158 $$$$ ZINC00259850 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4388 5.9908 1.3256 C 0 0 0 0 0 0 2.4851 5.3104 -0.0481 C 0 0 0 0 0 0 2.3494 3.8577 0.0583 N 0 0 0 0 0 0 3.6277 3.1630 0.2038 C 0 0 0 0 0 0 1.1581 3.2005 0.0283 C 0 0 0 0 0 0 1.1092 1.7932 -0.1182 C 0 0 0 0 0 0 -0.1205 1.1067 -0.1509 C 0 0 0 0 0 0 -1.3392 1.8064 -0.0373 C 0 0 0 0 0 0 -1.2998 3.2099 0.1092 C 0 0 0 0 0 0 -0.0699 3.8956 0.1407 C 0 0 0 0 0 0 -2.6195 1.0661 -0.0732 C 0 0 0 0 0 0 -3.7656 1.6020 0.0210 N 0 0 0 0 0 0 -4.9087 0.8021 -0.0257 N 0 0 0 0 0 0 -6.1572 1.2907 0.0674 C 0 0 0 0 0 0 -7.0799 0.3502 -0.0016 N 0 0 0 0 0 0 -6.3373 -0.8031 -0.1482 N 0 0 0 0 0 0 -5.0595 -0.5457 -0.1634 N 0 0 0 0 0 0 -6.3988 2.6436 0.2187 N 0 0 0 0 0 0 1.5009 5.7902 1.8431 H 0 0 0 0 0 0 3.2504 5.6425 1.9646 H 0 0 0 0 0 0 2.5377 7.0716 1.2251 H 0 0 0 0 0 0 3.4257 5.5572 -0.5433 H 0 0 0 0 0 0 1.7116 5.7169 -0.7006 H 0 0 0 0 0 0 3.8877 2.6428 -0.7189 H 0 0 0 0 0 0 4.4423 3.8486 0.4410 H 0 0 0 0 0 0 3.5807 2.4324 1.0124 H 0 0 0 0 0 0 2.0136 1.2132 -0.2174 H 0 0 0 0 0 0 -0.1168 0.0324 -0.2663 H 0 0 0 0 0 0 -2.2162 3.7745 0.2010 H 0 0 0 0 0 0 -0.0950 4.9668 0.2636 H 0 0 0 0 0 0 -2.5232 -0.0175 -0.1906 H 0 0 0 0 0 0 -5.6277 3.2904 0.2625 H 0 0 0 0 0 0 -7.3399 2.9940 0.2879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00259850 > -11.5865 > 0.000128461 > 1 > ZINC00259850-159 $$$$ ZINC00264038 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.1198 -5.7178 1.9142 C 0 0 0 0 0 0 -4.7113 -6.3535 0.7977 C 0 0 0 0 0 0 -4.4754 -5.8016 -0.4710 C 0 0 0 0 0 0 -3.6863 -4.6838 -0.6373 C 0 0 0 0 0 0 -3.0865 -4.0359 0.4523 C 0 0 0 0 0 0 -3.3225 -4.5537 1.7526 C 0 0 0 0 0 0 -2.7326 -3.9157 2.9455 C 0 0 0 0 0 0 -2.7550 -2.6542 3.2147 N 0 0 0 0 0 0 -3.4955 -1.8214 2.4411 N 0 0 0 0 0 0 -3.3773 -0.4848 2.4282 C 0 0 0 0 0 0 -2.6025 0.1409 3.1499 O 0 0 0 0 0 0 -4.2387 0.2650 1.4167 C 0 0 0 0 0 0 -3.8722 -0.1827 0.0354 C 0 0 0 0 0 0 -2.6219 -0.0550 -0.6260 C 0 0 0 0 0 0 -2.6653 -0.5967 -1.8118 N 0 0 0 0 0 0 -3.9736 -1.0928 -1.9205 O 0 0 0 0 0 0 -4.7040 -0.8229 -0.7508 N 0 0 0 0 0 0 -1.4660 0.5380 -0.1134 N 0 0 0 0 0 0 -3.6150 -4.3676 -1.9539 O 0 0 0 0 0 0 -4.4051 -5.3177 -2.6204 C 0 0 0 0 0 0 -4.9295 -6.2202 -1.6788 O 0 0 0 0 0 0 -4.2919 -6.1229 2.9015 H 0 0 0 0 0 0 -5.3267 -7.2338 0.9119 H 0 0 0 0 0 0 -2.4605 -3.1702 0.2888 H 0 0 0 0 0 0 -2.2368 -4.5744 3.6596 H 0 0 0 0 0 0 -4.1156 -2.2763 1.7846 H 0 0 0 0 0 0 -4.0721 1.3369 1.5240 H 0 0 0 0 0 0 -5.2916 0.0831 1.6317 H 0 0 0 0 0 0 -1.3890 0.7551 0.8727 H 0 0 0 0 0 0 -0.6001 0.4441 -0.6221 H 0 0 0 0 0 0 -5.2209 -4.8122 -3.1390 H 0 0 0 0 0 0 -3.7954 -5.8561 -3.3470 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00264038 > 0.310616 > 0.000192391 > 1 > ZINC00264038-160 $$$$ ZINC00264039 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.9796 -0.4507 2.8376 C 0 0 0 0 0 0 2.3412 0.7105 2.3444 C 0 0 0 0 0 0 1.7814 0.6527 1.0594 C 0 0 0 0 0 0 1.8454 -0.4923 0.2939 C 0 0 0 0 0 0 2.4731 -1.6582 0.7597 C 0 0 0 0 0 0 3.0500 -1.6371 2.0538 C 0 0 0 0 0 0 3.7114 -2.8515 2.5557 C 0 0 0 0 0 0 4.2553 -2.9029 3.7191 N 0 0 0 0 0 0 4.8374 -4.0692 4.0845 N 0 0 0 0 0 0 5.4815 -4.2473 5.2489 C 0 0 0 0 0 0 5.6165 -3.3647 6.0968 O 0 0 0 0 0 0 6.0955 -5.6210 5.4951 C 0 0 0 0 0 0 7.4356 -5.6860 4.8316 C 0 0 0 0 0 0 8.5806 -4.8814 5.0775 C 0 0 0 0 0 0 9.5701 -5.2304 4.3020 N 0 0 0 0 0 0 9.0536 -6.2836 3.5314 O 0 0 0 0 0 0 7.7179 -6.5452 3.8816 N 0 0 0 0 0 0 8.6824 -3.8427 6.0047 N 0 0 0 0 0 0 1.2308 -0.2782 -0.8969 O 0 0 0 0 0 0 0.7739 1.0501 -0.8598 C 0 0 0 0 0 0 1.1250 1.6222 0.3741 O 0 0 0 0 0 0 3.4174 -0.4245 3.8261 H 0 0 0 0 0 0 2.2852 1.6132 2.9345 H 0 0 0 0 0 0 2.5077 -2.5396 0.1366 H 0 0 0 0 0 0 3.7297 -3.7252 1.9017 H 0 0 0 0 0 0 4.7885 -4.8203 3.4119 H 0 0 0 0 0 0 6.2003 -5.7751 6.5691 H 0 0 0 0 0 0 5.4279 -6.4006 5.1286 H 0 0 0 0 0 0 7.8244 -3.4197 6.3462 H 0 0 0 0 0 0 9.4740 -3.2228 5.9304 H 0 0 0 0 0 0 1.2327 1.6184 -1.6700 H 0 0 0 0 0 0 -0.3105 1.0684 -0.9762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00264039 > -3.74403 > 0.000122081 > 1 > ZINC00264039-161 $$$$ ZINC00267152 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.6938 4.0300 1.0359 C 0 0 0 0 0 0 3.3507 3.3307 1.0799 C 0 0 0 0 0 0 3.0741 2.2741 0.1888 C 0 0 0 0 0 0 1.8241 1.6259 0.2259 C 0 0 0 0 0 0 0.8355 2.0357 1.1447 C 0 0 0 0 0 0 1.1224 3.0862 2.0462 C 0 0 0 0 0 0 2.3723 3.7340 2.0107 C 0 0 0 0 0 0 -0.4668 1.3442 1.1590 C 0 0 0 0 0 0 -1.6231 1.9143 1.1198 N 0 0 0 0 0 0 -1.7034 3.2574 0.9443 N 0 0 0 0 0 0 -2.8567 3.9373 0.8617 C 0 0 0 0 0 0 -3.9685 3.4160 0.9459 O 0 0 0 0 0 0 -2.7563 5.4367 0.6145 C 0 0 0 0 0 0 -2.6019 5.6956 -0.8016 N 0 0 0 0 0 0 -3.4036 5.4485 -1.8452 C 0 0 0 0 0 0 -2.8680 5.8694 -2.9759 N 0 0 0 0 0 0 -1.6549 6.4048 -2.5759 N 0 0 0 0 0 0 -1.4924 6.3066 -1.2859 N 0 0 0 0 0 0 -4.6287 4.8239 -1.7150 N 0 0 0 0 0 0 4.6600 4.8664 0.3372 H 0 0 0 0 0 0 4.9670 4.4146 2.0191 H 0 0 0 0 0 0 5.4795 3.3457 0.7140 H 0 0 0 0 0 0 3.8182 1.9570 -0.5281 H 0 0 0 0 0 0 1.6241 0.8193 -0.4654 H 0 0 0 0 0 0 0.3876 3.3908 2.7783 H 0 0 0 0 0 0 2.5789 4.5371 2.7040 H 0 0 0 0 0 0 -0.4427 0.2544 1.1938 H 0 0 0 0 0 0 -0.8183 3.7315 0.8245 H 0 0 0 0 0 0 -3.6652 5.9306 0.9587 H 0 0 0 0 0 0 -1.9189 5.8647 1.1659 H 0 0 0 0 0 0 -4.8299 4.2948 -0.8724 H 0 0 0 0 0 0 -5.0969 4.5234 -2.5553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00267152 > -14.268 > 9.2718e-05 > 1 > ZINC00267152-162 $$$$ ZINC00267156 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.1929 7.6927 0.0821 C 0 0 0 0 0 0 1.0306 6.1868 0.0952 C 0 0 0 0 0 0 1.5967 5.4216 1.1344 C 0 0 0 0 0 0 1.4420 4.0213 1.1473 C 0 0 0 0 0 0 0.7193 3.3705 0.1236 C 0 0 0 0 0 0 0.1517 4.1444 -0.9151 C 0 0 0 0 0 0 0.3060 5.5444 -0.9287 C 0 0 0 0 0 0 0.5749 1.9066 0.1644 C 0 0 0 0 0 0 -0.0734 1.2560 -0.7353 N 0 0 0 0 0 0 -0.1436 -0.0891 -0.6019 N 0 0 0 0 0 0 -0.8304 -0.8844 -1.4371 C 0 0 0 0 0 0 -1.4768 -0.4725 -2.4004 O 0 0 0 0 0 0 -0.8244 -2.3768 -1.1327 C 0 0 0 0 0 0 -1.8529 -2.6876 -0.1624 N 0 0 0 0 0 0 -3.1867 -2.5813 -0.2127 C 0 0 0 0 0 0 -3.7467 -2.9958 0.9085 N 0 0 0 0 0 0 -2.6649 -3.3740 1.6863 N 0 0 0 0 0 0 -1.5380 -3.1947 1.0553 N 0 0 0 0 0 0 -3.8557 -2.0879 -1.3157 N 0 0 0 0 0 0 1.2067 8.0739 -0.9395 H 0 0 0 0 0 0 0.3663 8.1648 0.6136 H 0 0 0 0 0 0 2.1253 7.9894 0.5632 H 0 0 0 0 0 0 2.1508 5.9048 1.9264 H 0 0 0 0 0 0 1.8830 3.4516 1.9523 H 0 0 0 0 0 0 -0.4075 3.6689 -1.7090 H 0 0 0 0 0 0 -0.1362 6.1202 -1.7291 H 0 0 0 0 0 0 1.0412 1.3761 0.9964 H 0 0 0 0 0 0 0.3378 -0.4805 0.1944 H 0 0 0 0 0 0 -1.0273 -2.9408 -2.0433 H 0 0 0 0 0 0 0.1497 -2.6932 -0.7593 H 0 0 0 0 0 0 -3.3451 -1.5378 -1.9993 H 0 0 0 0 0 0 -4.8368 -1.8799 -1.2169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00267156 > -18.5639 > 8.75761e-05 > 1 > ZINC00267156-163 $$$$ ZINC00274473 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 9.2729 3.2005 0.5972 C 0 0 0 0 0 0 7.9231 2.4623 0.6753 C 0 0 0 0 0 0 7.0992 2.4287 -0.6378 C 0 0 1 0 0 0 7.8380 1.7332 -1.7899 C 0 0 0 0 0 0 5.7265 1.8038 -0.4279 C 0 0 0 0 0 0 4.4743 2.0518 -0.9682 C 0 0 0 0 0 0 3.6845 1.0915 -0.3298 N 0 0 0 0 0 0 4.4155 0.2845 0.4658 N 0 0 0 0 0 0 5.6374 0.6712 0.3836 N 0 0 0 0 0 0 2.2996 0.8342 -0.4133 C 0 0 0 0 0 0 1.7688 -0.4166 -0.8502 C 0 0 0 0 0 0 0.4634 -0.3871 -0.8293 N 0 0 0 0 0 0 0.1459 0.8994 -0.3631 O 0 0 0 0 0 0 1.3125 1.6398 -0.1078 N 0 0 0 0 0 0 2.4703 -1.5526 -1.2791 N 0 0 0 0 0 0 3.9473 3.0415 -1.9996 C 0 0 1 0 0 0 3.1073 2.3675 -3.1030 C 0 0 0 0 0 0 3.1789 4.2320 -1.3793 C 0 0 0 0 0 0 3.9425 4.9996 -0.2892 C 0 0 0 0 0 0 4.9919 3.6129 -2.7549 O 0 0 0 0 0 0 6.8952 3.7759 -0.9728 O 0 0 0 0 0 0 9.1432 4.2358 0.2809 H 0 0 0 0 0 0 9.7581 3.2152 1.5727 H 0 0 0 0 0 0 9.9566 2.7186 -0.1003 H 0 0 0 0 0 0 7.3206 2.9296 1.4556 H 0 0 0 0 0 0 8.1085 1.4430 1.0158 H 0 0 0 0 0 0 7.2403 1.7448 -2.7016 H 0 0 0 0 0 0 8.7869 2.2169 -2.0177 H 0 0 0 0 0 0 8.0422 0.6908 -1.5446 H 0 0 0 0 0 0 1.9704 -2.4120 -1.4503 H 0 0 0 0 0 0 3.4721 -1.6181 -1.1626 H 0 0 0 0 0 0 2.1613 1.9753 -2.7375 H 0 0 0 0 0 0 2.8455 3.0674 -3.8977 H 0 0 0 0 0 0 3.6503 1.5406 -3.5636 H 0 0 0 0 0 0 2.8752 4.9331 -2.1579 H 0 0 0 0 0 0 2.2467 3.8822 -0.9418 H 0 0 0 0 0 0 3.3237 5.7916 0.1320 H 0 0 0 0 0 0 4.2411 4.3468 0.5315 H 0 0 0 0 0 0 4.8430 5.4675 -0.6867 H 0 0 0 0 0 0 4.6168 4.2297 -3.3689 H 0 0 0 0 0 0 6.2282 3.7729 -1.6664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00274473 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > -22.292 > 5.83488e-05 > 1 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > 3_S_21_5_2_4 > 16_R_20_6_18_17 > ZINC00274473-164 $$$$ ZINC00274477 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.2233 3.2429 4.0897 C 0 0 0 0 0 0 -5.2911 3.8167 3.0049 C 0 0 0 0 0 0 -4.1447 2.8812 2.5252 C 0 0 1 0 0 0 -4.7053 1.5862 1.9178 C 0 0 0 0 0 0 -3.1750 3.5785 1.5725 C 0 0 0 0 0 0 -1.9683 3.2109 0.9931 C 0 0 0 0 0 0 -1.7242 4.2748 0.1218 N 0 0 0 0 0 0 -2.6655 5.2318 0.2064 N 0 0 0 0 0 0 -3.5422 4.8232 1.0538 N 0 0 0 0 0 0 -0.6868 4.4641 -0.8146 C 0 0 0 0 0 0 0.4794 5.2314 -0.5327 C 0 0 0 0 0 0 1.2591 5.2715 -1.5805 N 0 0 0 0 0 0 0.5838 4.5122 -2.5520 O 0 0 0 0 0 0 -0.6341 4.0231 -2.0481 N 0 0 0 0 0 0 0.8152 5.8803 0.6642 N 0 0 0 0 0 0 -1.0598 1.9879 1.0498 C 0 0 2 0 0 0 -1.4325 0.9889 -0.0581 C 0 0 0 0 0 0 -0.9473 1.2735 2.4160 C 0 0 0 0 0 0 -0.3380 2.1357 3.5392 C 0 0 0 0 0 0 0.2830 2.3314 0.7707 O 0 0 0 0 0 0 -3.4135 2.5853 3.6867 O 0 0 0 0 0 0 -6.7947 2.3905 3.7247 H 0 0 0 0 0 0 -5.6693 2.9230 4.9725 H 0 0 0 0 0 0 -6.9422 3.9963 4.4113 H 0 0 0 0 0 0 -4.8646 4.7437 3.3915 H 0 0 0 0 0 0 -5.8992 4.1099 2.1476 H 0 0 0 0 0 0 -3.9170 0.8870 1.6569 H 0 0 0 0 0 0 -5.3616 1.0608 2.6095 H 0 0 0 0 0 0 -5.2735 1.7974 1.0117 H 0 0 0 0 0 0 0.3705 5.5305 1.5001 H 0 0 0 0 0 0 1.7806 6.1500 0.7676 H 0 0 0 0 0 0 -2.4542 0.6300 0.0462 H 0 0 0 0 0 0 -1.3590 1.4445 -1.0463 H 0 0 0 0 0 0 -0.7832 0.1129 -0.0567 H 0 0 0 0 0 0 -0.3314 0.3787 2.3163 H 0 0 0 0 0 0 -1.9162 0.8888 2.7231 H 0 0 0 0 0 0 0.7184 2.3369 3.3617 H 0 0 0 0 0 0 -0.8391 3.0984 3.6271 H 0 0 0 0 0 0 -0.4186 1.6287 4.5007 H 0 0 0 0 0 0 0.8156 1.5548 0.8596 H 0 0 0 0 0 0 -3.0756 3.4053 4.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00274477 > 3_S_21_5_2_4 > 16_S_20_6_18_17 > -14.9627 > 6.47739e-05 > 1 > 3_S_21_5_2_4 > 16_S_20_6_18_17 > 3_S_21_5_2_4 > 16_S_20_6_18_17 > ZINC00274477-165 $$$$ ZINC00274479 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.1808 0.3400 -2.6997 C 0 0 0 0 0 0 1.4460 0.5187 -1.8381 C 0 0 0 0 0 0 1.2211 1.0721 -0.4019 C 0 0 2 0 0 0 0.5785 2.4668 -0.4421 C 0 0 0 0 0 0 2.4934 1.0551 0.4403 C 0 0 0 0 0 0 2.7515 1.2563 1.7891 C 0 0 0 0 0 0 4.1423 1.0957 1.8474 N 0 0 0 0 0 0 4.6767 0.8610 0.6347 N 0 0 0 0 0 0 3.7103 0.8507 -0.2120 N 0 0 0 0 0 0 5.0427 1.1455 2.9350 C 0 0 0 0 0 0 5.2588 0.0460 3.8166 C 0 0 0 0 0 0 6.2002 0.3303 4.6769 N 0 0 0 0 0 0 6.6030 1.6336 4.3403 O 0 0 0 0 0 0 5.8759 2.1124 3.2368 N 0 0 0 0 0 0 4.6043 -1.1931 3.8236 N 0 0 0 0 0 0 1.8977 1.6265 3.0008 C 0 0 2 0 0 0 0.4925 1.0065 3.0246 C 0 0 0 0 0 0 1.7736 3.1566 3.2102 C 0 0 0 0 0 0 3.0943 3.9270 3.3468 C 0 0 0 0 0 0 2.4568 1.1229 4.1941 O 0 0 0 0 0 0 0.3500 0.1478 0.2019 O 0 0 0 0 0 0 -0.5538 -0.3021 -2.2134 H 0 0 0 0 0 0 -0.2989 1.2929 -2.9191 H 0 0 0 0 0 0 0.4330 -0.1191 -3.6555 H 0 0 0 0 0 0 2.1372 1.1729 -2.3721 H 0 0 0 0 0 0 1.9467 -0.4491 -1.7797 H 0 0 0 0 0 0 0.3413 2.8337 0.5508 H 0 0 0 0 0 0 1.2495 3.1885 -0.9085 H 0 0 0 0 0 0 -0.3563 2.4700 -1.0001 H 0 0 0 0 0 0 3.6518 -1.1397 3.4899 H 0 0 0 0 0 0 4.7122 -1.7178 4.6767 H 0 0 0 0 0 0 0.5293 -0.0741 2.8823 H 0 0 0 0 0 0 -0.0197 1.1899 3.9698 H 0 0 0 0 0 0 -0.1539 1.4285 2.2585 H 0 0 0 0 0 0 1.2268 3.5953 2.3782 H 0 0 0 0 0 0 1.1627 3.3633 4.0902 H 0 0 0 0 0 0 3.7016 3.8457 2.4453 H 0 0 0 0 0 0 2.9060 4.9875 3.5131 H 0 0 0 0 0 0 3.6821 3.5650 4.1903 H 0 0 0 0 0 0 1.9495 1.4496 4.9231 H 0 0 0 0 0 0 0.7927 -0.6877 0.1952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00274479 > 3_R_21_5_2_4 > 16_S_20_6_18_17 > -15.3715 > 0.000120348 > 1 > 3_R_21_5_2_4 > 16_S_20_6_18_17 > 3_R_21_5_2_4 > 16_S_20_6_18_17 > ZINC00274479-166 $$$$ ZINC00286068 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5252 -0.7267 -0.2938 C 0 0 0 0 0 0 -3.7512 -1.3957 -0.0999 C 0 0 0 0 0 0 -4.9484 -0.6572 -0.0360 C 0 0 0 0 0 0 -4.9294 0.7454 -0.1510 C 0 0 0 0 0 0 -3.7034 1.4125 -0.3482 C 0 0 0 0 0 0 -2.4928 0.6846 -0.4097 C 0 0 0 0 0 0 -1.2004 1.4148 -0.6402 C 0 0 0 0 0 0 -1.1599 2.4383 -1.3217 O 0 0 0 0 0 0 -0.1282 0.9166 -0.0102 N 0 0 0 0 0 0 1.1201 1.5234 -0.1427 N 0 0 0 0 0 0 -6.5065 -1.5098 0.2008 S 0 0 0 0 0 0 -6.2300 -2.8139 0.8214 O 0 0 0 0 0 0 -7.4588 -0.5736 0.8161 O 0 0 0 0 0 0 -7.0505 -1.8126 -1.4193 N 0 0 0 0 0 0 -7.6454 -0.7171 -2.2108 C 0 0 0 0 0 0 -6.6538 -0.1688 -3.2536 C 0 0 0 0 0 0 -6.0890 -1.2930 -4.1300 C 0 0 0 0 0 0 -5.4435 -2.3647 -3.2437 C 0 0 0 0 0 0 -6.4432 -2.9050 -2.2050 C 0 0 0 0 0 0 -1.6176 -1.3089 -0.3653 H 0 0 0 0 0 0 -3.7865 -2.4719 -0.0087 H 0 0 0 0 0 0 -5.8567 1.2975 -0.0954 H 0 0 0 0 0 0 -3.6899 2.4893 -0.4504 H 0 0 0 0 0 0 -0.2150 0.1013 0.5782 H 0 0 0 0 0 0 1.1174 2.0463 -1.0198 H 0 0 0 0 0 0 1.2384 2.2051 0.6048 H 0 0 0 0 0 0 -8.5354 -1.0993 -2.7120 H 0 0 0 0 0 0 -7.9895 0.0817 -1.5526 H 0 0 0 0 0 0 -5.8365 0.3528 -2.7564 H 0 0 0 0 0 0 -7.1509 0.5744 -3.8781 H 0 0 0 0 0 0 -5.3576 -0.8926 -4.8327 H 0 0 0 0 0 0 -6.8884 -1.7360 -4.7253 H 0 0 0 0 0 0 -4.5706 -1.9478 -2.7420 H 0 0 0 0 0 0 -5.0758 -3.1849 -3.8614 H 0 0 0 0 0 0 -5.9576 -3.6227 -1.5426 H 0 0 0 0 0 0 -7.2415 -3.4512 -2.7087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00286068 > 9.22115 > 7.50899e-05 > 1 > ZINC00286068-167 $$$$ ZINC00286070 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.3468 3.4391 -0.3730 C 0 0 0 0 0 0 -2.5906 4.1026 -0.3430 C 0 0 0 0 0 0 -3.7678 3.3693 -0.1002 C 0 0 0 0 0 0 -3.7146 1.9782 0.1050 C 0 0 0 0 0 0 -2.4698 1.3174 0.0766 C 0 0 0 0 0 0 -1.2760 2.0418 -0.1481 C 0 0 0 0 0 0 0.0369 1.3102 -0.1931 C 0 0 0 0 0 0 0.0977 0.1312 -0.5388 O 0 0 0 0 0 0 1.1061 1.9968 0.2323 N 0 0 0 0 0 0 2.3652 1.3991 0.2735 N 0 0 0 0 0 0 -5.3455 4.2130 -0.0282 S 0 0 0 0 0 0 -5.1829 5.5873 -0.5242 O 0 0 0 0 0 0 -6.3708 3.3174 -0.5798 O 0 0 0 0 0 0 -5.6407 4.3050 1.6609 N 0 0 2 0 0 0 -4.8107 5.1522 2.5182 C 0 0 0 0 0 0 -3.8269 4.2921 3.3358 C 0 0 0 0 0 0 -2.9939 5.1612 4.2913 C 0 0 0 0 0 0 -3.8947 6.0003 5.2125 C 0 0 0 0 0 0 -4.8784 6.8565 4.3980 C 0 0 0 0 0 0 -5.7130 5.9915 3.4399 C 0 0 0 0 0 0 -0.4562 4.0134 -0.5839 H 0 0 0 0 0 0 -2.6523 5.1687 -0.5101 H 0 0 0 0 0 0 -4.6289 1.4277 0.2744 H 0 0 0 0 0 0 -2.4294 0.2462 0.2239 H 0 0 0 0 0 0 1.0053 2.9431 0.5671 H 0 0 0 0 0 0 2.2268 0.3968 0.4108 H 0 0 0 0 0 0 2.8139 1.5094 -0.6344 H 0 0 0 0 0 0 -5.8939 3.3999 2.0501 H 0 0 0 0 0 0 -4.2424 5.8384 1.8869 H 0 0 0 0 0 0 -4.3740 3.5472 3.9156 H 0 0 0 0 0 0 -3.1578 3.7400 2.6755 H 0 0 0 0 0 0 -2.3461 5.8217 3.7132 H 0 0 0 0 0 0 -2.3354 4.5304 4.8896 H 0 0 0 0 0 0 -3.2832 6.6411 5.8492 H 0 0 0 0 0 0 -4.4500 5.3422 5.8825 H 0 0 0 0 0 0 -4.3277 7.6048 3.8261 H 0 0 0 0 0 0 -5.5379 7.4078 5.0692 H 0 0 0 0 0 0 -6.3646 6.6302 2.8411 H 0 0 0 0 0 0 -6.3688 5.3393 4.0184 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00286070 > 4.56948 > 3.84274e-05 > 1 > 14_S_11_15_28 > 14_S_11_15_28 > ZINC00286070-168 $$$$ ZINC00286893 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6121 1.2330 2.7891 C 0 0 0 0 0 0 -1.7715 0.8123 1.7368 C 0 0 0 0 0 0 -0.7510 1.6683 1.2727 C 0 0 0 0 0 0 -0.5527 2.9354 1.8595 C 0 0 0 0 0 0 -1.3930 3.3563 2.9117 C 0 0 0 0 0 0 -2.4209 2.5055 3.3658 C 0 0 0 0 0 0 -3.4731 3.0497 4.7090 S 0 0 0 0 0 0 -4.1512 4.2921 4.3205 O 0 0 0 0 0 0 -4.2218 1.8928 5.2157 O 0 0 0 0 0 0 -2.3559 3.4585 5.9216 N 0 0 0 0 0 0 0.3130 1.1361 -0.0695 S 0 0 0 0 0 0 0.3037 -0.3330 -0.1167 O 0 0 0 0 0 0 1.5729 1.8890 0.0086 O 0 0 0 0 0 0 -0.5247 1.6942 -1.4713 N 0 0 0 0 0 0 -1.7350 1.0212 -1.9489 C 0 0 0 0 0 0 -2.6445 2.1491 -2.4425 C 0 0 0 0 0 0 -1.6684 3.2531 -2.8421 C 0 0 0 0 0 0 -0.5332 3.1144 -1.8263 C 0 0 0 0 0 0 -3.3992 0.5893 3.1554 H 0 0 0 0 0 0 -1.8993 -0.1608 1.2843 H 0 0 0 0 0 0 0.2423 3.5726 1.4990 H 0 0 0 0 0 0 -1.2610 4.3240 3.3748 H 0 0 0 0 0 0 -2.0022 2.6015 6.3412 H 0 0 0 0 0 0 -2.8389 4.0217 6.6183 H 0 0 0 0 0 0 -1.4610 0.3435 -2.7588 H 0 0 0 0 0 0 -2.2017 0.4295 -1.1609 H 0 0 0 0 0 0 -3.2800 2.4954 -1.6262 H 0 0 0 0 0 0 -3.2925 1.8390 -3.2630 H 0 0 0 0 0 0 -2.1218 4.2449 -2.8377 H 0 0 0 0 0 0 -1.2873 3.0631 -3.8467 H 0 0 0 0 0 0 -0.7362 3.7117 -0.9373 H 0 0 0 0 0 0 0.4357 3.4177 -2.2261 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00286893 > -13.0098 > 0.000114755 > 1 > ZINC00286893-169 $$$$ ZINC00286898 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.1876 -0.3795 -1.8777 C 0 0 0 0 0 0 4.8076 -0.1498 -0.5385 C 0 0 0 0 0 0 3.9681 -1.0738 0.1177 C 0 0 0 0 0 0 3.5213 -2.2365 -0.5438 C 0 0 0 0 0 0 3.9011 -2.4666 -1.8827 C 0 0 0 0 0 0 4.7259 -1.5337 -2.5434 C 0 0 0 0 0 0 5.2047 -1.8428 -4.2409 S 0 0 0 0 0 0 3.9998 -1.9432 -5.0731 O 0 0 0 0 0 0 6.3051 -0.9356 -4.5899 O 0 0 0 0 0 0 5.8803 -3.3996 -4.1650 N 0 0 0 0 0 0 3.4786 -0.7769 1.8160 S 0 0 0 0 0 0 4.4760 0.1081 2.4350 O 0 0 0 0 0 0 3.1363 -2.0683 2.4294 O 0 0 0 0 0 0 2.0075 0.1290 1.6565 N 0 0 0 0 0 0 0.7525 -0.5630 1.3016 C 0 0 0 0 0 0 0.3812 -0.3366 -0.1754 C 0 0 0 0 0 0 0.3482 1.1578 -0.5176 C 0 0 0 0 0 0 1.6960 1.7999 -0.1679 C 0 0 0 0 0 0 2.0608 1.5631 1.3090 C 0 0 0 0 0 0 5.8268 0.3211 -2.3961 H 0 0 0 0 0 0 5.1497 0.7286 -0.0098 H 0 0 0 0 0 0 2.8889 -2.9389 -0.0198 H 0 0 0 0 0 0 3.5664 -3.3478 -2.4114 H 0 0 0 0 0 0 5.9392 -3.7642 -5.1135 H 0 0 0 0 0 0 6.8081 -3.3324 -3.7524 H 0 0 0 0 0 0 -0.0426 -0.1847 1.9451 H 0 0 0 0 0 0 0.8336 -1.6291 1.5177 H 0 0 0 0 0 0 -0.5908 -0.7859 -0.3829 H 0 0 0 0 0 0 1.0939 -0.8453 -0.8239 H 0 0 0 0 0 0 0.1254 1.2985 -1.5758 H 0 0 0 0 0 0 -0.4511 1.6477 0.0400 H 0 0 0 0 0 0 2.4734 1.3959 -0.8158 H 0 0 0 0 0 0 1.6599 2.8710 -0.3702 H 0 0 0 0 0 0 1.3626 2.0990 1.9530 H 0 0 0 0 0 0 3.0483 1.9700 1.5304 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00286898 > -20.4818 > 0.000112283 > 1 > ZINC00286898-170 $$$$ ZINC00287354 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -1.7451 7.3217 0.0491 C 0 0 0 0 0 0 -1.2361 5.8762 0.0384 C 0 0 0 0 0 0 -2.3283 4.9162 0.0388 N 0 0 0 0 0 0 -2.2167 3.5468 0.0306 C 0 0 0 0 0 0 -0.9975 3.0382 0.0213 N 0 0 0 0 0 0 -1.0122 1.7166 0.0141 C 0 0 0 0 0 0 -2.0623 0.9159 0.0153 N 0 0 0 0 0 0 -3.1990 1.5943 0.0251 C 0 0 0 0 0 0 -3.3694 2.9030 0.0332 N 0 0 0 0 0 0 -4.3734 0.8837 0.0275 N 0 0 0 0 0 0 -4.6557 -0.5485 0.0212 C 0 0 0 0 0 0 -4.1242 -1.2283 -1.2552 C 0 0 0 0 0 0 -4.1106 -1.2421 1.2844 C 0 0 0 0 0 0 -6.1220 -0.6598 0.0284 C 0 0 0 0 0 0 -7.2740 -0.7340 0.0342 N 0 0 0 0 0 0 0.1948 1.0646 0.0041 N 0 0 0 0 0 0 1.4100 1.6438 0.0008 C 0 0 0 0 0 0 2.4792 2.0862 -0.0024 N 0 0 0 0 0 0 -0.9091 8.0219 0.0486 H 0 0 0 0 0 0 -2.3533 7.5371 -0.8301 H 0 0 0 0 0 0 -2.3441 7.5273 0.9368 H 0 0 0 0 0 0 -0.6048 5.6918 0.9091 H 0 0 0 0 0 0 -0.6139 5.7015 -0.8409 H 0 0 0 0 0 0 -3.2748 5.2601 0.0457 H 0 0 0 0 0 0 -5.1930 1.4737 0.0351 H 0 0 0 0 0 0 -3.0360 -1.2055 -1.3111 H 0 0 0 0 0 0 -4.4275 -2.2754 -1.2923 H 0 0 0 0 0 0 -4.5148 -0.7474 -2.1528 H 0 0 0 0 0 0 -4.4917 -0.7710 2.1913 H 0 0 0 0 0 0 -4.4136 -2.2896 1.3134 H 0 0 0 0 0 0 -3.0219 -1.2198 1.3289 H 0 0 0 0 0 0 0.1220 0.0618 -0.0010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 3 0 0 0 M END > ZINC00287354 > -221.779 > 0.000127165 > 1 > ZINC00287354-171 $$$$ ZINC00288910 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -7.3105 1.7127 2.8603 C 0 0 0 0 0 0 -6.8643 3.1850 2.8058 C 0 0 0 0 0 0 -6.4340 3.6896 4.1956 C 0 0 0 0 0 0 -5.7637 3.3876 1.7530 C 0 0 0 0 0 0 -4.6132 3.6864 2.0614 O 0 0 0 0 0 0 -6.1717 3.2070 0.4373 N 0 0 0 0 0 0 -5.3165 3.7262 -0.9480 S 0 0 0 0 0 0 -5.1594 5.1849 -0.8534 O 0 0 0 0 0 0 -6.0143 3.1301 -2.0967 O 0 0 0 0 0 0 -3.7095 2.9446 -0.7844 C 0 0 0 0 0 0 -3.5747 1.5779 -1.0905 C 0 0 0 0 0 0 -2.3148 0.9572 -0.9753 C 0 0 0 0 0 0 -1.1866 1.6980 -0.5575 C 0 0 0 0 0 0 -1.3363 3.0707 -0.2484 C 0 0 0 0 0 0 -2.5945 3.6943 -0.3657 C 0 0 0 0 0 0 -0.0027 1.0626 -0.4711 N 0 0 0 0 0 0 1.5670 1.6530 -0.0811 S 0 0 0 0 0 0 1.4278 2.4529 1.1413 O 0 0 0 0 0 0 2.4370 0.4728 -0.1317 O 0 0 0 0 0 0 1.9707 2.7420 -1.4810 C 0 0 0 0 0 0 -6.4888 1.0635 3.1665 H 0 0 0 0 0 0 -8.1216 1.5771 3.5761 H 0 0 0 0 0 0 -7.6693 1.3587 1.8934 H 0 0 0 0 0 0 -7.7155 3.7903 2.4912 H 0 0 0 0 0 0 -6.1150 4.7323 4.1560 H 0 0 0 0 0 0 -7.2536 3.6250 4.9112 H 0 0 0 0 0 0 -5.6000 3.1072 4.5900 H 0 0 0 0 0 0 -7.1416 3.0149 0.2107 H 0 0 0 0 0 0 -4.4385 1.0180 -1.4174 H 0 0 0 0 0 0 -2.2252 -0.0920 -1.2174 H 0 0 0 0 0 0 -0.5025 3.6628 0.0974 H 0 0 0 0 0 0 -2.7153 4.7392 -0.1186 H 0 0 0 0 0 0 -0.0292 0.0566 -0.5255 H 0 0 0 0 0 0 1.2598 3.5627 -1.5237 H 0 0 0 0 0 0 2.9734 3.1347 -1.3236 H 0 0 0 0 0 0 1.9434 2.1638 -2.4014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00288910 > -87.5811 > 8.55948e-05 > 1 > ZINC00288910-172 $$$$ ZINC00289520 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2697 -0.8402 0.3678 C 0 0 0 0 0 0 -0.0198 -0.0052 0.1560 C 0 0 0 0 0 0 -0.0824 1.3945 0.0750 C 0 0 0 0 0 0 1.0155 2.1408 -0.1104 N 0 0 0 0 0 0 2.1690 1.5019 -0.2234 C 0 0 0 0 0 0 2.3475 0.1896 -0.1572 N 0 0 0 0 0 0 1.2584 -0.5729 0.0281 C 0 0 0 0 0 0 1.4876 -2.0692 0.0926 C 0 0 0 0 0 0 3.3228 2.2154 -0.4087 N 0 0 0 0 0 0 3.5641 3.9184 -0.5127 S 0 0 0 0 0 0 4.9816 4.1138 -0.1695 O 0 0 0 0 0 0 3.0458 4.3387 -1.8242 O 0 0 0 0 0 0 2.5582 4.6057 0.8028 C 0 0 0 0 0 0 1.3632 5.2857 0.4979 C 0 0 0 0 0 0 0.5769 5.8161 1.5401 C 0 0 0 0 0 0 0.9913 5.6678 2.8799 C 0 0 0 0 0 0 2.1904 4.9887 3.1800 C 0 0 0 0 0 0 2.9769 4.4567 2.1388 C 0 0 0 0 0 0 0.2447 6.1722 3.8691 N 0 0 0 0 0 0 -1.4170 -1.5274 -0.4661 H 0 0 0 0 0 0 -1.1912 -1.4216 1.2870 H 0 0 0 0 0 0 -2.1569 -0.2103 0.4439 H 0 0 0 0 0 0 -1.0201 1.9232 0.1630 H 0 0 0 0 0 0 0.9317 -2.5716 -0.6985 H 0 0 0 0 0 0 2.5436 -2.3129 -0.0290 H 0 0 0 0 0 0 1.1583 -2.4618 1.0542 H 0 0 0 0 0 0 4.1421 1.6465 -0.5057 H 0 0 0 0 0 0 1.0532 5.3824 -0.5321 H 0 0 0 0 0 0 -0.3419 6.3300 1.2984 H 0 0 0 0 0 0 2.5163 4.8692 4.2029 H 0 0 0 0 0 0 3.8987 3.9364 2.3528 H 0 0 0 0 0 0 0.5883 6.1978 4.8184 H 0 0 0 0 0 0 -0.5409 6.7749 3.6697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00289520 > -127.339 > 6.75713e-05 > 1 > ZINC00289520-173 $$$$ ZINC00293865 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.7395 5.4013 0.1249 C 0 0 0 0 0 0 -4.7438 3.9822 0.1206 O 0 0 0 0 0 0 -3.5339 3.3193 0.0950 C 0 0 0 0 0 0 -2.2799 3.9786 0.0677 C 0 0 0 0 0 0 -1.0822 3.2407 0.0404 C 0 0 0 0 0 0 -1.1165 1.8294 0.0295 C 0 0 0 0 0 0 -2.3630 1.1720 0.0749 C 0 0 0 0 0 0 -3.5752 1.9058 0.1032 C 0 0 0 0 0 0 -4.8220 1.3160 0.1391 O 0 0 0 0 0 0 -4.8994 -0.1001 0.1991 C 0 0 0 0 0 0 0.1486 1.0229 0.0158 C 0 0 0 0 0 0 0.2155 -0.0745 0.5651 O 0 0 0 0 0 0 1.1606 1.5543 -0.6722 N 0 0 0 0 0 0 2.5219 1.0389 -0.7011 C 0 0 0 0 0 0 3.4789 2.1457 -0.2606 C 0 0 0 0 0 0 3.1745 3.3281 -0.4338 O 0 0 0 0 0 0 4.6385 1.7725 0.2950 N 0 0 0 0 0 0 5.5670 2.7302 0.6993 N 0 0 0 0 0 0 -4.2328 5.7957 1.0067 H 0 0 0 0 0 0 -4.2694 5.8015 -0.7743 H 0 0 0 0 0 0 -5.7675 5.7625 0.1473 H 0 0 0 0 0 0 -2.2089 5.0550 0.0727 H 0 0 0 0 0 0 -0.1403 3.7711 0.0394 H 0 0 0 0 0 0 -2.3621 0.0925 0.0850 H 0 0 0 0 0 0 -5.9461 -0.4003 0.2453 H 0 0 0 0 0 0 -4.4636 -0.5611 -0.6882 H 0 0 0 0 0 0 -4.4056 -0.4894 1.0905 H 0 0 0 0 0 0 1.0371 2.4796 -1.0561 H 0 0 0 0 0 0 2.6421 0.1637 -0.0598 H 0 0 0 0 0 0 2.7683 0.7351 -1.7184 H 0 0 0 0 0 0 4.8638 0.7960 0.4251 H 0 0 0 0 0 0 5.3761 3.5863 0.1763 H 0 0 0 0 0 0 5.4170 2.9459 1.6836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00293865 > -20.3465 > 4.67328e-05 > 1 > ZINC00293865-174 $$$$ ZINC00304474 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -4.7275 2.9230 6.4633 C 0 0 0 0 0 0 -4.2037 2.6270 5.0648 C 0 0 0 0 0 0 -5.0010 2.4021 4.1586 O 0 0 0 0 0 0 -2.8679 2.6552 4.9189 N 0 0 0 0 0 0 -2.0972 2.4137 3.7498 C 0 0 0 0 0 0 -2.5525 1.6155 2.6705 C 0 0 0 0 0 0 -1.7276 1.3999 1.5487 C 0 0 0 0 0 0 -0.4430 1.9721 1.5061 C 0 0 0 0 0 0 0.0239 2.7599 2.5746 C 0 0 0 0 0 0 -0.8003 2.9720 3.6979 C 0 0 0 0 0 0 0.5877 1.7286 0.0612 S 0 0 0 0 0 0 0.9644 0.3121 -0.0192 O 0 0 0 0 0 0 1.6066 2.7874 0.0275 O 0 0 0 0 0 0 -0.4850 2.0250 -1.2319 N 0 0 1 0 0 0 -0.9217 3.3999 -1.4734 C 0 0 0 0 0 0 -1.4963 3.5907 -2.8715 C 0 0 0 0 0 0 -1.3472 2.7366 -3.7469 O 0 0 0 0 0 0 -2.1346 4.7560 -3.0174 O 0 0 0 0 0 0 -2.7175 5.0655 -4.2711 C 0 0 0 0 0 0 -4.4589 3.9344 6.7675 H 0 0 0 0 0 0 -5.8147 2.8400 6.4854 H 0 0 0 0 0 0 -4.3196 2.2150 7.1846 H 0 0 0 0 0 0 -2.3503 2.9366 5.7359 H 0 0 0 0 0 0 -3.5290 1.1534 2.6856 H 0 0 0 0 0 0 -2.0698 0.7960 0.7207 H 0 0 0 0 0 0 1.0118 3.1948 2.5247 H 0 0 0 0 0 0 -0.4285 3.5769 4.5122 H 0 0 0 0 0 0 -0.1137 1.6203 -2.0922 H 0 0 0 0 0 0 -1.6626 3.6834 -0.7256 H 0 0 0 0 0 0 -0.0756 4.0799 -1.3689 H 0 0 0 0 0 0 -3.1987 6.0424 -4.2272 H 0 0 0 0 0 0 -1.9603 5.0932 -5.0559 H 0 0 0 0 0 0 -3.4719 4.3256 -4.5424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00304474 > -41.0861 > 8.58894e-05 > 1 > 14_R_11_15_28 > 14_R_11_15_28 > ZINC00304474-175 $$$$ ZINC00312392 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.1403 4.3664 -2.3002 C 0 0 0 0 0 0 0.2035 3.2683 -1.8225 C 0 0 0 0 0 0 -0.9357 3.1734 -2.2787 O 0 0 0 0 0 0 0.7915 2.4759 -0.8852 O 0 0 0 0 0 0 0.0616 1.4044 -0.3278 C 0 0 0 0 0 0 -0.8679 1.9451 0.7569 C 0 0 0 0 0 0 -0.3417 2.2083 2.0416 C 0 0 0 0 0 0 -1.1680 2.7231 3.0610 C 0 0 0 0 0 0 -2.5239 2.9860 2.7929 C 0 0 0 0 0 0 -3.0628 2.7338 1.5176 C 0 0 0 0 0 0 -2.2336 2.2172 0.5016 C 0 0 0 0 0 0 -3.5638 3.6258 4.1024 S 0 0 0 0 0 0 -2.9697 4.8538 4.6449 O 0 0 0 0 0 0 -4.9638 3.5812 3.6612 O 0 0 0 0 0 0 -3.4163 2.4400 5.3103 N 0 0 0 0 0 0 -0.6737 0.6082 -1.2231 O 0 0 0 0 0 0 0.0366 -0.2927 -1.9346 C 0 0 0 0 0 0 1.2468 -0.5035 -1.8534 O 0 0 0 0 0 0 -0.8357 -1.0773 -2.9015 C 0 0 0 0 0 0 2.0504 3.9327 -2.7134 H 0 0 0 0 0 0 0.6582 4.9650 -3.0729 H 0 0 0 0 0 0 1.4078 5.0203 -1.4706 H 0 0 0 0 0 0 0.8073 0.7672 0.1525 H 0 0 0 0 0 0 0.7019 2.0190 2.2493 H 0 0 0 0 0 0 -0.7750 2.9267 4.0469 H 0 0 0 0 0 0 -4.1045 2.9445 1.3221 H 0 0 0 0 0 0 -2.6491 2.0424 -0.4814 H 0 0 0 0 0 0 -3.9678 1.6306 5.0355 H 0 0 0 0 0 0 -3.7694 2.8338 6.1796 H 0 0 0 0 0 0 -1.5573 -1.6822 -2.3534 H 0 0 0 0 0 0 -1.3767 -0.3951 -3.5570 H 0 0 0 0 0 0 -0.2226 -1.7366 -3.5157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00312392 > -26.249 > 8.80839e-05 > 1 > ZINC00312392-176 $$$$ ZINC00313211 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.1732 1.9848 6.5508 C 0 0 0 0 0 0 -0.5850 0.7559 6.0657 C 0 0 0 0 0 0 -0.0363 -0.5587 6.4270 C 0 0 0 0 0 0 0.9714 -0.7565 7.1022 O 0 0 0 0 0 0 -0.7321 -1.6612 5.9361 N 0 0 0 0 0 0 -0.3750 -2.5728 6.1750 H 0 0 0 0 0 0 -1.8751 -1.6086 5.1589 C 0 0 0 0 0 0 -2.4388 -2.6188 4.7609 O 0 0 0 0 0 0 -2.3473 -0.3494 4.8573 N 0 0 0 0 0 0 -3.2004 -0.2488 4.3185 H 0 0 0 0 0 0 -1.7107 0.7897 5.2936 C 0 0 0 0 0 0 -2.5184 2.3134 4.7393 S 0 0 0 0 0 0 -2.1091 3.4652 5.5526 O 0 0 0 0 0 0 -3.9336 1.9917 4.5007 O 0 0 0 0 0 0 -1.8311 2.5703 3.1956 N 0 0 0 0 0 0 -1.6096 1.6026 2.2986 C 0 0 0 0 0 0 -2.6633 1.0929 1.5150 C 0 0 0 0 0 0 -2.4159 0.0497 0.6039 C 0 0 0 0 0 0 -1.1177 -0.4806 0.4803 C 0 0 0 0 0 0 -0.0657 0.0277 1.2679 C 0 0 0 0 0 0 -0.3055 1.0757 2.1900 C 0 0 0 0 0 0 0.6545 1.6136 3.0229 O 0 0 0 0 0 0 1.8966 0.9329 3.1308 C 0 0 0 0 0 0 -0.3796 2.4770 7.3512 H 0 0 0 0 0 0 1.1636 1.7395 6.9355 H 0 0 0 0 0 0 0.3209 2.6946 5.7376 H 0 0 0 0 0 0 -0.9746 3.0811 3.3453 H 0 0 0 0 0 0 -3.6608 1.4988 1.6126 H 0 0 0 0 0 0 -3.2221 -0.3433 0.0010 H 0 0 0 0 0 0 -0.9284 -1.2825 -0.2194 H 0 0 0 0 0 0 0.9154 -0.4055 1.1480 H 0 0 0 0 0 0 1.7571 -0.1097 3.4211 H 0 0 0 0 0 0 2.5017 1.4094 3.9023 H 0 0 0 0 0 0 2.4579 0.9771 2.1968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC00313211 > -93.967 > 0.0001204 > 1 > ZINC00313211-177 $$$$ ZINC00316149 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -0.8555 3.1921 -2.6157 C 0 0 0 0 0 0 -1.5642 2.8965 -1.2815 C 0 0 0 0 0 0 -2.8013 2.0219 -1.5498 C 0 0 0 0 0 0 -2.0129 4.2041 -0.6029 C 0 0 0 0 0 0 -0.6615 2.1195 -0.4117 N 0 0 1 0 0 0 0.6885 2.7402 0.4726 S 0 0 0 0 0 0 1.4425 1.5687 0.9382 O 0 0 0 0 0 0 1.3346 3.7873 -0.3317 O 0 0 0 0 0 0 -0.0706 3.4857 1.9144 C 0 0 0 0 0 0 0.1216 4.8530 2.1864 C 0 0 0 0 0 0 -0.5013 5.4355 3.3082 C 0 0 0 0 0 0 -1.3155 4.6568 4.1608 C 0 0 0 0 0 0 -1.4966 3.2820 3.8781 C 0 0 0 0 0 0 -0.8764 2.6976 2.7561 C 0 0 0 0 0 0 -1.8890 5.2579 5.2202 N 0 0 0 0 0 0 -3.0243 4.6630 6.3701 S 0 0 0 0 0 0 -3.4334 5.8414 7.1421 O 0 0 0 0 0 0 -3.9983 3.8554 5.6260 O 0 0 0 0 0 0 -2.0182 3.5819 7.4313 C 0 0 0 0 0 0 -0.5000 2.2769 -3.0906 H 0 0 0 0 0 0 -1.5251 3.6873 -3.3197 H 0 0 0 0 0 0 0.0073 3.8451 -2.4856 H 0 0 0 0 0 0 -3.3340 1.7822 -0.6286 H 0 0 0 0 0 0 -3.5081 2.5280 -2.2090 H 0 0 0 0 0 0 -2.5304 1.0808 -2.0309 H 0 0 0 0 0 0 -1.1778 4.8876 -0.4483 H 0 0 0 0 0 0 -2.7388 4.7349 -1.2201 H 0 0 0 0 0 0 -2.4850 4.0207 0.3629 H 0 0 0 0 0 0 -1.0446 1.2699 -0.0032 H 0 0 0 0 0 0 0.7414 5.4467 1.5299 H 0 0 0 0 0 0 -0.3454 6.4869 3.5032 H 0 0 0 0 0 0 -2.1179 2.6583 4.5027 H 0 0 0 0 0 0 -1.0122 1.6494 2.5357 H 0 0 0 0 0 0 -1.8069 6.2621 5.2572 H 0 0 0 0 0 0 -1.2227 4.1689 7.8844 H 0 0 0 0 0 0 -2.6631 3.1778 8.2093 H 0 0 0 0 0 0 -1.6034 2.7700 6.8403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00316149 > -62.5019 > 9.05509e-05 > 1 > 5_S_6_2_29 > 5_S_6_2_29 > ZINC00316149-178 $$$$ ZINC00318295 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 2.9510 -1.3761 -1.6730 C 0 0 0 0 0 0 1.7397 -0.8123 -1.1984 O 0 0 0 0 0 0 1.1012 -1.6418 -0.2279 C 0 0 0 0 0 0 -0.1974 -0.9816 0.2422 C 0 0 0 0 0 0 -0.8648 -1.5118 1.1275 O 0 0 0 0 0 0 -0.5041 0.1742 -0.3683 N 0 0 0 0 0 0 -1.6089 1.0470 -0.1829 C 0 0 0 0 0 0 -1.5014 2.3471 -0.7254 C 0 0 0 0 0 0 -2.5609 3.2664 -0.5921 C 0 0 0 0 0 0 -3.7371 2.8826 0.0766 C 0 0 0 0 0 0 -3.8638 1.5886 0.6148 C 0 0 0 0 0 0 -2.8028 0.6702 0.4826 C 0 0 0 0 0 0 -5.0671 4.0690 0.2484 S 0 0 0 0 0 0 -5.3252 4.7067 -1.0487 O 0 0 0 0 0 0 -6.1494 3.4612 1.0330 O 0 0 0 0 0 0 -4.3755 5.2576 1.2454 N 0 0 0 0 0 0 3.4024 -0.7110 -2.4094 H 0 0 0 0 0 0 3.6675 -1.5143 -0.8621 H 0 0 0 0 0 0 2.7771 -2.3398 -2.1538 H 0 0 0 0 0 0 1.7525 -1.7957 0.6338 H 0 0 0 0 0 0 0.8670 -2.6194 -0.6519 H 0 0 0 0 0 0 0.2105 0.4542 -1.0275 H 0 0 0 0 0 0 -0.6040 2.6531 -1.2437 H 0 0 0 0 0 0 -2.4859 4.2646 -0.9991 H 0 0 0 0 0 0 -4.7736 1.3025 1.1224 H 0 0 0 0 0 0 -2.9327 -0.3198 0.8939 H 0 0 0 0 0 0 -4.9683 6.0837 1.2058 H 0 0 0 0 0 0 -4.3310 4.8961 2.1953 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00318295 > -18.1031 > 0.000108854 > 1 > ZINC00318295-179 $$$$ ZINC00318496 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -5.1319 5.3240 3.9519 C 0 0 0 0 0 0 -4.7507 4.5749 2.6827 C 0 0 0 0 0 0 -3.8983 5.0130 1.9168 O 0 0 0 0 0 0 -5.4342 3.3835 2.4688 N 0 0 0 0 0 0 -5.5485 2.5619 0.9717 S 0 0 0 0 0 0 -6.2138 3.4671 0.0231 O 0 0 0 0 0 0 -6.1377 1.2507 1.2805 O 0 0 0 0 0 0 -3.8417 2.3234 0.4726 C 0 0 0 0 0 0 -3.0494 1.3870 1.1618 C 0 0 0 0 0 0 -1.7076 1.1910 0.7786 C 0 0 0 0 0 0 -1.1548 1.9226 -0.2962 C 0 0 0 0 0 0 -1.9616 2.8679 -0.9782 C 0 0 0 0 0 0 -3.3039 3.0641 -0.5961 C 0 0 0 0 0 0 0.2079 1.6760 -0.6125 N 0 0 0 0 0 0 0.9288 2.0195 -1.6918 C 0 0 0 0 0 0 0.5018 2.6446 -2.6596 O 0 0 0 0 0 0 2.3887 1.5595 -1.6716 C 0 0 0 0 0 0 2.6406 0.8035 -0.4870 O 0 0 0 0 0 0 3.9819 0.3496 -0.4156 C 0 0 0 0 0 0 -4.9626 4.7027 4.8310 H 0 0 0 0 0 0 -4.5290 6.2271 4.0511 H 0 0 0 0 0 0 -6.1810 5.6177 3.9206 H 0 0 0 0 0 0 -6.1815 3.0877 3.0883 H 0 0 0 0 0 0 -3.4800 0.8236 1.9763 H 0 0 0 0 0 0 -1.1092 0.4685 1.3144 H 0 0 0 0 0 0 -1.5742 3.4627 -1.7917 H 0 0 0 0 0 0 -3.9192 3.7885 -1.1097 H 0 0 0 0 0 0 0.7479 1.1228 0.0396 H 0 0 0 0 0 0 2.5819 0.9566 -2.5603 H 0 0 0 0 0 0 3.0360 2.4368 -1.7127 H 0 0 0 0 0 0 4.6825 1.1857 -0.4064 H 0 0 0 0 0 0 4.1287 -0.2208 0.5017 H 0 0 0 0 0 0 4.2248 -0.3006 -1.2573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00318496 > -31.6907 > 0.000101463 > 1 > ZINC00318496-180 $$$$ ZINC00318599 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.7609 1.5260 -7.1189 C 0 0 0 0 0 0 -5.4288 0.7786 -6.9960 C 0 0 0 0 0 0 -5.1611 0.3283 -5.5731 C 0 0 0 0 0 0 -5.6052 -0.9347 -5.1338 C 0 0 0 0 0 0 -5.3638 -1.3526 -3.8110 C 0 0 0 0 0 0 -4.6806 -0.5038 -2.9069 C 0 0 0 0 0 0 -4.2300 0.7557 -3.3565 C 0 0 0 0 0 0 -4.4725 1.1723 -4.6794 C 0 0 0 0 0 0 -4.3816 -0.8614 -1.5644 N 0 0 0 0 0 0 -4.9695 -1.7856 -0.7835 C 0 0 0 0 0 0 -5.9329 -2.4763 -1.1118 O 0 0 0 0 0 0 -4.4146 -1.9338 0.6282 C 0 0 0 0 0 0 -5.0299 -0.9632 1.5092 N 0 0 0 0 0 0 -6.2975 -0.7985 1.9074 C 0 0 0 0 0 0 -6.4147 0.2214 2.7368 N 0 0 0 0 0 0 -5.1200 0.7029 2.8374 N 0 0 0 0 0 0 -4.2932 0.0028 2.1117 N 0 0 0 0 0 0 -7.3276 -1.6111 1.4756 N 0 0 0 0 0 0 -7.5955 0.8932 -6.8155 H 0 0 0 0 0 0 -6.7717 2.4163 -6.4895 H 0 0 0 0 0 0 -6.9381 1.8417 -8.1471 H 0 0 0 0 0 0 -4.6110 1.4173 -7.3323 H 0 0 0 0 0 0 -5.4276 -0.0904 -7.6553 H 0 0 0 0 0 0 -6.1345 -1.5907 -5.8097 H 0 0 0 0 0 0 -5.7080 -2.3323 -3.5156 H 0 0 0 0 0 0 -3.7018 1.4215 -2.6896 H 0 0 0 0 0 0 -4.1306 2.1441 -5.0050 H 0 0 0 0 0 0 -3.6701 -0.3015 -1.1202 H 0 0 0 0 0 0 -3.3312 -1.8111 0.6361 H 0 0 0 0 0 0 -4.6336 -2.9317 1.0091 H 0 0 0 0 0 0 -8.2714 -1.3259 1.6846 H 0 0 0 0 0 0 -7.1997 -2.1726 0.6401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00318599 > -27.0147 > 0.000180127 > 1 > ZINC00318599-181 $$$$ ZINC00332412 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.1503 -5.7783 4.0690 C 0 0 0 0 0 0 -0.3597 -4.7551 2.9725 C 0 0 0 0 0 0 -0.5393 -3.3890 3.3049 C 0 0 0 0 0 0 -0.7300 -2.4191 2.2961 C 0 0 0 0 0 0 -0.7336 -2.8507 0.9555 C 0 0 0 0 0 0 -0.5556 -4.1898 0.6248 C 0 0 0 0 0 0 -0.3654 -5.1650 1.6190 C 0 0 0 0 0 0 -0.6068 -4.3637 -0.8655 C 0 0 0 0 0 0 -0.8757 -2.8774 -1.3047 C 0 0 0 0 0 0 -1.0690 -2.5146 -2.4696 O 0 0 0 0 0 0 -0.9027 -2.0873 -0.2155 N 0 0 0 0 0 0 -1.1953 -0.6522 -0.2268 C 0 0 0 0 0 0 0.0273 0.2026 0.1132 C 0 0 0 0 0 0 1.1654 -0.2620 0.0577 O 0 0 0 0 0 0 -0.2070 1.4752 0.4601 N 0 0 0 0 0 0 0.8503 2.3164 0.7990 N 0 0 0 0 0 0 -1.6761 -5.2178 -1.1772 O 0 0 0 0 0 0 -1.7633 -5.5901 -2.5484 C 0 0 0 0 0 0 -0.4181 -6.1744 -2.9871 C 0 0 0 0 0 0 0.6950 -5.1680 -2.6853 C 0 0 0 0 0 0 0.6383 -4.8372 -1.3031 O 0 0 0 0 0 0 0.9087 -5.8496 4.3179 H 0 0 0 0 0 0 -0.6985 -5.5011 4.9697 H 0 0 0 0 0 0 -0.4964 -6.7633 3.7544 H 0 0 0 0 0 0 -0.5258 -3.0795 4.3399 H 0 0 0 0 0 0 -0.8577 -1.3791 2.5569 H 0 0 0 0 0 0 -0.2264 -6.1989 1.3378 H 0 0 0 0 0 0 -1.9919 -0.4539 0.4901 H 0 0 0 0 0 0 -1.5706 -0.3407 -1.2027 H 0 0 0 0 0 0 -1.1465 1.8441 0.4969 H 0 0 0 0 0 0 1.6189 1.7262 1.1216 H 0 0 0 0 0 0 1.1804 2.7882 -0.0413 H 0 0 0 0 0 0 -2.0453 -4.7431 -3.1735 H 0 0 0 0 0 0 -2.5527 -6.3332 -2.6611 H 0 0 0 0 0 0 -0.4350 -6.4195 -4.0493 H 0 0 0 0 0 0 -0.2280 -7.1035 -2.4486 H 0 0 0 0 0 0 0.6046 -4.2800 -3.3109 H 0 0 0 0 0 0 1.6698 -5.6043 -2.9033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00332412 > 26.853 > 9.24208e-05 > 1 > ZINC00332412-182 $$$$ ZINC00335175 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 7.3036 -0.6086 -1.6167 C 0 0 0 0 0 0 6.1805 -0.6454 -2.6684 C 0 0 0 0 0 0 5.7765 -2.1079 -2.9593 C 0 0 0 0 0 0 5.0026 0.2864 -2.2637 C 0 0 1 0 0 0 5.4461 1.2039 -1.8723 H 0 0 0 0 0 0 4.1180 0.7288 -3.4446 C 0 0 0 0 0 0 3.7951 -0.0657 -4.3258 O 0 0 0 0 0 0 3.6766 1.9932 -3.4275 N 0 0 0 0 0 0 2.8385 2.4673 -4.4363 N 0 0 0 0 0 0 4.2574 -0.3274 -1.1609 N 0 0 1 0 0 0 2.9923 0.5227 -0.3728 S 0 0 0 0 0 0 3.3587 1.9474 -0.4031 O 0 0 0 0 0 0 2.7534 -0.1740 0.8969 O 0 0 0 0 0 0 1.5570 0.2680 -1.4205 C 0 0 0 0 0 0 1.2870 -1.0113 -1.9460 C 0 0 0 0 0 0 0.1803 -1.1940 -2.7997 C 0 0 0 0 0 0 -0.6496 -0.1006 -3.1217 C 0 0 0 0 0 0 -0.3778 1.1769 -2.5910 C 0 0 0 0 0 0 0.7290 1.3627 -1.7384 C 0 0 0 0 0 0 6.9600 -0.9886 -0.6536 H 0 0 0 0 0 0 8.1560 -1.2138 -1.9265 H 0 0 0 0 0 0 7.6671 0.4071 -1.4583 H 0 0 0 0 0 0 6.6053 -0.2472 -3.5923 H 0 0 0 0 0 0 5.0057 -2.1811 -3.7257 H 0 0 0 0 0 0 6.6328 -2.6778 -3.3209 H 0 0 0 0 0 0 5.4093 -2.6144 -2.0669 H 0 0 0 0 0 0 3.8908 2.5958 -2.6404 H 0 0 0 0 0 0 3.0287 1.9213 -5.2777 H 0 0 0 0 0 0 1.8713 2.2789 -4.1779 H 0 0 0 0 0 0 4.0270 -1.3050 -1.3148 H 0 0 0 0 0 0 1.9258 -1.8444 -1.6956 H 0 0 0 0 0 0 -0.0307 -2.1715 -3.2094 H 0 0 0 0 0 0 -1.4975 -0.2431 -3.7771 H 0 0 0 0 0 0 -1.0170 2.0126 -2.8379 H 0 0 0 0 0 0 0.9507 2.3379 -1.3291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00335175 > 4_S_10_6_2_5 > -23.2455 > 0.000156286 > 1 > 4_S_10_6_2_5 > 10_S_11_4_30 > 4_S_10_6_2_5 > 10_S_11_4_30 > ZINC00335175-183 $$$$ ZINC00335179 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 3.6409 0.9917 -5.3159 C 0 0 0 0 0 0 3.4586 -0.1392 -4.2881 C 0 0 0 0 0 0 3.7339 -1.5096 -4.9397 C 0 0 0 0 0 0 4.2467 0.1223 -2.9734 C 0 0 2 0 0 0 3.9225 1.0951 -2.5994 H 0 0 0 0 0 0 5.7764 0.1619 -3.1224 C 0 0 0 0 0 0 6.3908 -0.8772 -3.3654 O 0 0 0 0 0 0 6.3947 1.3305 -2.9110 N 0 0 0 0 0 0 7.7826 1.4199 -2.9977 N 0 0 0 0 0 0 3.8759 -0.8804 -1.9817 N 0 0 2 0 0 0 3.7439 -0.3727 -0.3551 S 0 0 0 0 0 0 4.7776 0.6498 -0.1334 O 0 0 0 0 0 0 3.6844 -1.5885 0.4651 O 0 0 0 0 0 0 2.1407 0.4261 -0.3238 C 0 0 0 0 0 0 1.0415 -0.2011 -0.9423 C 0 0 0 0 0 0 -0.2144 0.4389 -0.9482 C 0 0 0 0 0 0 -0.3626 1.7026 -0.3402 C 0 0 0 0 0 0 0.7419 2.3290 0.2732 C 0 0 0 0 0 0 1.9990 1.6909 0.2798 C 0 0 0 0 0 0 2.9930 0.8423 -6.1803 H 0 0 0 0 0 0 3.3908 1.9625 -4.8872 H 0 0 0 0 0 0 4.6669 1.0419 -5.6829 H 0 0 0 0 0 0 2.4013 -0.1350 -4.0179 H 0 0 0 0 0 0 3.5683 -2.3285 -4.2394 H 0 0 0 0 0 0 3.0736 -1.6771 -5.7907 H 0 0 0 0 0 0 4.7583 -1.5890 -5.3045 H 0 0 0 0 0 0 5.8734 2.1462 -2.6241 H 0 0 0 0 0 0 8.1760 1.3455 -2.0607 H 0 0 0 0 0 0 8.1094 0.6052 -3.5196 H 0 0 0 0 0 0 4.5589 -1.6389 -2.0330 H 0 0 0 0 0 0 1.1725 -1.1692 -1.4043 H 0 0 0 0 0 0 -1.0625 -0.0398 -1.4167 H 0 0 0 0 0 0 -1.3267 2.1918 -0.3427 H 0 0 0 0 0 0 0.6248 3.2970 0.7395 H 0 0 0 0 0 0 2.8534 2.1607 0.7457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00335179 > 4_R_10_6_2_5 > -22.1469 > 8.15991e-05 > 1 > 4_R_10_6_2_5 > 10_R_11_4_30 > 4_R_10_6_2_5 > 10_R_11_4_30 > ZINC00335179-184 $$$$ ZINC00338196 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.8620 -0.3611 3.1202 C 0 0 0 0 0 0 1.0369 1.0243 2.5009 C 0 0 0 0 0 0 0.5906 2.1944 3.0391 C 0 0 0 0 0 0 0.7207 3.5926 2.4241 C 0 0 1 0 0 0 1.7653 3.9053 2.4226 H 0 0 0 0 0 0 0.1208 3.6171 1.0053 C 0 0 2 0 0 0 -0.8237 3.0698 0.9992 H 0 0 0 0 0 0 1.0750 3.0408 -0.0455 C 0 0 1 0 0 0 2.0755 3.4393 0.1326 H 0 0 0 0 0 0 1.1698 1.5072 -0.0594 C 0 0 1 0 0 0 1.7896 1.2180 -0.9094 H 0 0 0 0 0 0 1.8600 0.9675 1.2113 C 0 0 0 0 0 0 -0.0987 0.9089 -0.2417 O 0 0 0 0 0 0 0.6180 3.7294 -1.3018 C 0 0 0 0 0 0 0.7517 3.3558 -2.5870 C 0 0 0 0 0 0 -0.0588 4.9491 -0.8709 C 0 0 0 0 0 0 -0.4146 5.8849 -1.5829 O 0 0 0 0 0 0 -0.1572 4.9044 0.4656 O 0 0 0 0 0 0 -0.0259 4.4454 3.4384 C 0 0 0 0 0 0 -0.4969 3.7492 4.4768 C 0 0 0 0 0 0 -0.1502 2.3525 4.3148 C 0 0 0 0 0 0 -0.4145 1.4859 5.1450 O 0 0 0 0 0 0 -0.1190 5.9549 3.2757 C 0 0 0 0 0 0 -0.5464 6.5741 4.4728 O 0 0 0 0 0 0 1.7865 -0.6779 3.6031 H 0 0 0 0 0 0 0.0583 -0.4324 3.8480 H 0 0 0 0 0 0 0.6167 -1.0911 2.3486 H 0 0 0 0 0 0 2.1685 -0.0622 1.0254 H 0 0 0 0 0 0 2.7937 1.5050 1.3831 H 0 0 0 0 0 0 0.0007 -0.0310 -0.2931 H 0 0 0 0 0 0 0.3527 3.9689 -3.3834 H 0 0 0 0 0 0 1.2481 2.4391 -2.8637 H 0 0 0 0 0 0 -1.0295 4.1373 5.3321 H 0 0 0 0 0 0 0.8542 6.3553 2.9885 H 0 0 0 0 0 0 -0.8279 6.2020 2.4852 H 0 0 0 0 0 0 -0.7008 7.4924 4.3033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00338196 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 27.7422 > 8.47161e-05 > 1 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > ZINC00338196-185 $$$$ ZINC00342526 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.0656 6.0066 5.8796 C 0 0 0 0 0 0 5.9431 5.3335 6.4307 O 0 0 0 0 0 0 5.1294 4.6221 5.5772 C 0 0 0 0 0 0 4.0070 3.9901 6.1451 C 0 0 0 0 0 0 3.1189 3.2425 5.3488 C 0 0 0 0 0 0 3.3405 3.1087 3.9637 C 0 0 0 0 0 0 4.4647 3.7422 3.3872 C 0 0 0 0 0 0 5.3508 4.4922 4.1845 C 0 0 0 0 0 0 2.4643 2.3783 3.2443 N 0 0 0 0 0 0 2.5440 2.2003 1.8074 C 0 0 1 0 0 0 3.5570 1.8914 1.5405 H 0 0 0 0 0 0 1.5202 1.1634 1.3507 C 0 0 1 0 0 0 0.6127 1.2414 1.9543 H 0 0 0 0 0 0 1.2686 1.6194 -0.0678 C 0 0 2 0 0 0 2.0995 1.3432 -0.7202 H 0 0 0 0 0 0 1.2171 3.1366 0.1332 C 0 0 1 0 0 0 0.2570 3.4183 0.5701 H 0 0 0 0 0 0 2.2527 3.3625 1.0950 O 0 0 0 0 0 0 1.5008 3.9367 -1.1478 C 0 0 0 0 0 0 1.1218 5.2914 -0.9835 O 0 0 0 0 0 0 0.0624 1.0390 -0.5157 O 0 0 0 0 0 0 2.0417 -0.1446 1.3488 O 0 0 0 0 0 0 6.7618 6.7506 5.1420 H 0 0 0 0 0 0 7.5975 6.5292 6.6745 H 0 0 0 0 0 0 7.7646 5.3060 5.4208 H 0 0 0 0 0 0 3.8260 4.0828 7.2056 H 0 0 0 0 0 0 2.2692 2.7707 5.8192 H 0 0 0 0 0 0 4.6580 3.6806 2.3271 H 0 0 0 0 0 0 6.1915 4.9622 3.6990 H 0 0 0 0 0 0 1.5458 2.2674 3.6480 H 0 0 0 0 0 0 2.5528 3.8648 -1.4258 H 0 0 0 0 0 0 0.9178 3.5227 -1.9720 H 0 0 0 0 0 0 1.3365 5.7676 -1.7705 H 0 0 0 0 0 0 0.1464 0.1100 -0.3435 H 0 0 0 0 0 0 2.4176 -0.2905 2.2059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00342526 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 19.291 > 3.60181e-05 > 1 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_R_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC00342526-186 $$$$ ZINC00342534 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.6753 -0.0401 0.6052 C 0 0 0 0 0 0 -2.0498 0.7958 1.7073 C 0 0 0 0 0 0 -0.6711 1.0861 1.6593 C 0 0 0 0 0 0 -0.0686 1.8567 2.6709 C 0 0 0 0 0 0 -0.8346 2.3525 3.7442 C 0 0 0 0 0 0 -2.2166 2.0588 3.7932 C 0 0 0 0 0 0 -2.8272 1.2839 2.7838 C 0 0 0 0 0 0 -4.3125 0.9814 2.8752 C 0 0 0 0 0 0 -0.2126 3.0918 4.6854 N 0 0 0 0 0 0 -0.8540 3.6020 5.8864 C 0 0 2 0 0 0 -1.7534 4.1502 5.5973 H 0 0 0 0 0 0 0.1185 4.5179 6.6562 C 0 0 1 0 0 0 -0.4222 5.4310 6.9155 H 0 0 0 0 0 0 0.4403 3.6984 7.8911 C 0 0 2 0 0 0 1.2454 2.9904 7.6853 H 0 0 0 0 0 0 -0.8736 2.9484 8.1056 C 0 0 1 0 0 0 -1.6337 3.6256 8.5009 H 0 0 0 0 0 0 -1.1984 2.5808 6.7675 O 0 0 0 0 0 0 -0.7380 1.6891 8.9744 C 0 0 0 0 0 0 -2.0138 1.2366 9.3926 O 0 0 0 0 0 0 0.7985 4.5728 8.9406 O 0 0 0 0 0 0 1.3058 4.8179 5.9420 O 0 0 0 0 0 0 -3.4672 0.5179 0.1054 H 0 0 0 0 0 0 -1.9393 -0.3226 -0.1478 H 0 0 0 0 0 0 -3.1011 -0.9556 1.0163 H 0 0 0 0 0 0 -0.0642 0.7183 0.8451 H 0 0 0 0 0 0 0.9890 2.0657 2.6087 H 0 0 0 0 0 0 -2.8212 2.4108 4.6155 H 0 0 0 0 0 0 -4.8389 1.3852 2.0103 H 0 0 0 0 0 0 -4.7547 1.4196 3.7703 H 0 0 0 0 0 0 -4.4809 -0.0949 2.9144 H 0 0 0 0 0 0 0.7907 2.9889 4.7668 H 0 0 0 0 0 0 -0.2101 0.9020 8.4347 H 0 0 0 0 0 0 -0.1534 1.9206 9.8660 H 0 0 0 0 0 0 -1.9106 0.4169 9.8505 H 0 0 0 0 0 0 1.5024 5.1107 8.6032 H 0 0 0 0 0 0 1.0271 5.0603 5.0691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00342534 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 19.6469 > 0.000106946 > 1 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 10_S_18_9_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC00342534-187 $$$$ ZINC00347025 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.3525 5.2219 -1.2636 C 0 0 0 0 0 0 0.2030 3.6970 -1.1606 C 0 0 0 0 0 0 1.0600 3.0787 -0.0405 C 0 0 2 0 0 0 2.0968 3.3868 -0.1880 H 0 0 0 0 0 0 1.0012 1.5408 -0.0182 C 0 0 0 0 0 0 -0.2878 1.1472 0.4237 O 0 0 0 0 0 0 0.5911 3.5484 1.2604 N 0 0 2 0 0 0 1.7386 3.7989 2.5042 S 0 0 0 0 0 0 0.9840 4.0016 3.7474 O 0 0 0 0 0 0 2.7516 2.7390 2.3909 O 0 0 0 0 0 0 2.4800 5.3566 2.0241 C 0 0 0 0 0 0 3.8457 5.4214 1.6886 C 0 0 0 0 0 0 4.4075 6.6520 1.2890 C 0 0 0 0 0 0 3.6112 7.8219 1.2194 C 0 0 0 0 0 0 2.2389 7.7363 1.5601 C 0 0 0 0 0 0 1.6741 6.5079 1.9611 C 0 0 0 0 0 0 4.2018 9.1092 0.7959 N 0 3 0 0 0 0 3.4712 10.0934 0.7498 O 0 0 0 0 0 0 5.3937 9.1306 0.5063 O 0 5 0 0 0 0 -0.2253 5.6123 -2.1014 H 0 0 0 0 0 0 -0.0078 5.7141 -0.3602 H 0 0 0 0 0 0 1.3932 5.5106 -1.4117 H 0 0 0 0 0 0 0.4878 3.2534 -2.1153 H 0 0 0 0 0 0 -0.8476 3.4415 -1.0128 H 0 0 0 0 0 0 1.7533 1.1274 0.6557 H 0 0 0 0 0 0 1.2027 1.1271 -1.0076 H 0 0 0 0 0 0 -0.3074 0.2036 0.4965 H 0 0 0 0 0 0 -0.1017 2.8664 1.5812 H 0 0 0 0 0 0 4.4536 4.5294 1.7395 H 0 0 0 0 0 0 5.4569 6.6968 1.0339 H 0 0 0 0 0 0 1.6132 8.6164 1.5135 H 0 0 0 0 0 0 0.6268 6.4335 2.2183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00347025 > 3_R_7_5_2_4 > -11.2291 > 8.73539e-05 > 1 > 3_R_7_5_2_4 > 7_R_8_3_28 > 3_R_7_5_2_4 > 7_R_8_3_28 > ZINC00347025-188 $$$$ ZINC00347063 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.4860 1.4259 3.1803 C 0 0 0 0 0 0 -1.7535 1.0230 2.0460 C 0 0 0 0 0 0 -0.8885 1.9331 1.4135 C 0 0 0 0 0 0 -0.7502 3.2425 1.9071 C 0 0 0 0 0 0 -1.4843 3.6437 3.0408 C 0 0 0 0 0 0 -2.3584 2.7396 3.7000 C 0 0 0 0 0 0 -3.1272 3.1237 4.8507 N 0 0 0 0 0 0 -4.3107 2.3758 5.2708 C 0 0 0 0 0 0 -4.9957 3.2326 6.3402 C 0 0 0 0 0 0 -3.9156 4.2011 6.8147 C 0 0 0 0 0 0 -2.8590 4.1142 5.7274 C 0 0 0 0 0 0 -1.8955 4.8775 5.7178 O 0 0 0 0 0 0 0.0324 1.4151 -0.0338 S 0 0 0 0 0 0 0.3148 -0.0235 0.0581 O 0 0 0 0 0 0 1.1052 2.3870 -0.2895 O 0 0 0 0 0 0 -1.1060 1.6142 -1.3017 N 0 0 1 0 0 0 -1.5210 2.8973 -1.7221 N 0 0 0 0 0 0 -3.1363 0.7005 3.6458 H 0 0 0 0 0 0 -1.8465 0.0195 1.6561 H 0 0 0 0 0 0 -0.0825 3.9342 1.4140 H 0 0 0 0 0 0 -1.3633 4.6611 3.3830 H 0 0 0 0 0 0 -4.9797 2.1766 4.4323 H 0 0 0 0 0 0 -3.9987 1.4207 5.6963 H 0 0 0 0 0 0 -5.8244 3.7903 5.9013 H 0 0 0 0 0 0 -5.3974 2.6281 7.1542 H 0 0 0 0 0 0 -4.2870 5.2202 6.9248 H 0 0 0 0 0 0 -3.4771 3.8833 7.7609 H 0 0 0 0 0 0 -0.8139 1.0459 -2.0968 H 0 0 0 0 0 0 -2.1864 3.2881 -1.0573 H 0 0 0 0 0 0 -0.7110 3.5181 -1.7555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00347063 > 37.4408 > 0.000104899 > 1 > 16_R_13_17_28 > 16_R_13_17_28 > ZINC00347063-189 $$$$ ZINC00348063 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.7228 3.3147 -1.7109 C 0 0 0 0 0 0 -0.7730 1.8729 -1.4419 N 0 0 0 0 0 0 -2.0401 1.2172 -1.7851 C 0 0 0 0 0 0 0.1314 1.2584 -0.1022 S 0 0 0 0 0 0 0.0679 -0.2089 -0.1687 O 0 0 0 0 0 0 1.4217 1.9617 -0.0854 O 0 0 0 0 0 0 -0.8292 1.8017 1.3085 C 0 0 0 0 0 0 -0.5631 3.0480 1.8999 C 0 0 0 0 0 0 -1.3300 3.4634 3.0047 C 0 0 0 0 0 0 -2.3572 2.6400 3.5191 C 0 0 0 0 0 0 -2.6320 1.3767 2.9186 C 0 0 0 0 0 0 -1.8447 0.9705 1.8142 C 0 0 0 0 0 0 -3.6769 0.4676 3.4458 C 0 0 0 0 0 0 -3.7416 -0.8642 3.2428 C 0 0 0 0 0 0 -4.8426 -1.6325 3.7934 C 0 0 0 0 0 0 -5.8120 -1.1869 4.3939 O 0 0 0 0 0 0 -4.7183 -2.9352 3.5797 N 0 0 0 0 0 0 -3.0990 3.1326 4.6754 C 0 0 0 0 0 0 -3.6853 3.5267 5.5910 N 0 0 0 0 0 0 0.3056 3.6744 -1.6542 H 0 0 0 0 0 0 -1.0964 3.5357 -2.7110 H 0 0 0 0 0 0 -1.3207 3.8616 -0.9817 H 0 0 0 0 0 0 -2.8158 1.4819 -1.0662 H 0 0 0 0 0 0 -2.3694 1.5083 -2.7828 H 0 0 0 0 0 0 -1.9186 0.1330 -1.7792 H 0 0 0 0 0 0 0.2276 3.6706 1.5058 H 0 0 0 0 0 0 -1.1218 4.4200 3.4645 H 0 0 0 0 0 0 -2.0109 0.0249 1.3213 H 0 0 0 0 0 0 -4.4680 0.9252 4.0272 H 0 0 0 0 0 0 -2.9749 -1.3664 2.6736 H 0 0 0 0 0 0 -3.9225 -3.3148 3.0957 H 0 0 0 0 0 0 -5.4483 -3.5305 3.9381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 3 0 0 0 M END > ZINC00348063 > -28.75 > 7.37985e-05 > 1 > ZINC00348063-190 $$$$ ZINC00349973 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8148 4.6117 6.0026 C 0 0 0 0 0 0 -4.3213 3.3229 6.3382 O 0 0 0 0 0 0 -3.1655 2.8887 5.7289 C 0 0 0 0 0 0 -2.6953 1.6118 6.0938 C 0 0 0 0 0 0 -1.5219 1.0838 5.5220 C 0 0 0 0 0 0 -0.8042 1.8268 4.5621 C 0 0 0 0 0 0 -1.2591 3.1146 4.2031 C 0 0 0 0 0 0 -2.4333 3.6409 4.7769 C 0 0 0 0 0 0 0.3806 1.2859 4.0092 N 0 0 0 0 0 0 0.6389 1.1425 2.6983 C 0 0 0 0 0 0 1.8258 0.5640 2.5505 N 0 0 0 0 0 0 2.2679 0.3409 3.8453 N 0 0 0 0 0 0 1.3996 0.7547 4.7217 N 0 0 0 0 0 0 -0.4425 1.6081 1.3768 S 0 0 0 0 0 0 0.6524 1.2327 -0.0354 C 0 0 0 0 0 0 0.0508 1.5469 -1.4048 C 0 0 0 0 0 0 0.7871 1.7272 -2.3728 O 0 0 0 0 0 0 -1.2847 1.6025 -1.5020 N 0 0 0 0 0 0 -1.9012 1.8606 -2.7252 N 0 0 0 0 0 0 -4.0970 5.3924 6.2576 H 0 0 0 0 0 0 -5.0635 4.6800 4.9427 H 0 0 0 0 0 0 -5.7264 4.8058 6.5676 H 0 0 0 0 0 0 -3.2416 1.0336 6.8251 H 0 0 0 0 0 0 -1.1733 0.1054 5.8212 H 0 0 0 0 0 0 -0.7081 3.7082 3.4879 H 0 0 0 0 0 0 -2.7496 4.6268 4.4725 H 0 0 0 0 0 0 0.9199 0.1757 -0.0175 H 0 0 0 0 0 0 1.5790 1.7984 0.0702 H 0 0 0 0 0 0 -1.8567 1.4563 -0.6808 H 0 0 0 0 0 0 -2.0146 2.8670 -2.8328 H 0 0 0 0 0 0 -1.2624 1.5569 -3.4616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00349973 > 13.5873 > 7.96399e-05 > 1 > ZINC00349973-191 $$$$ ZINC00358426 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.8258 -2.9394 -0.9803 C 0 0 0 0 0 0 1.3782 -2.4453 -0.8566 C 0 0 0 0 0 0 1.2386 -0.9359 -1.1323 C 0 0 0 0 0 0 -0.1929 -0.4160 -0.9590 C 0 0 0 0 0 0 -1.1422 -1.1901 -1.0573 O 0 0 0 0 0 0 -0.3055 0.9023 -0.7195 N 0 0 0 0 0 0 -1.4712 1.6893 -0.5084 C 0 0 0 0 0 0 -1.3246 3.0912 -0.6075 C 0 0 0 0 0 0 -2.4261 3.9434 -0.3941 C 0 0 0 0 0 0 -3.6801 3.3938 -0.0695 C 0 0 0 0 0 0 -3.8415 2.0007 0.0389 C 0 0 0 0 0 0 -2.7396 1.1490 -0.1757 C 0 0 0 0 0 0 -5.0874 4.4676 0.2197 S 0 0 0 0 0 0 -4.7280 5.8481 -0.1370 O 0 0 0 0 0 0 -6.2874 3.8423 -0.3549 O 0 0 0 0 0 0 -5.2989 4.4106 1.9166 N 0 0 0 0 0 0 -4.3320 4.7263 2.8641 C 0 0 0 0 0 0 -3.1403 4.8528 2.5986 O 0 0 0 0 0 0 -4.8486 4.9070 4.2845 C 0 0 0 0 0 0 2.8873 -4.0102 -0.7834 H 0 0 0 0 0 0 3.2190 -2.7651 -1.9824 H 0 0 0 0 0 0 3.4801 -2.4346 -0.2690 H 0 0 0 0 0 0 1.0024 -2.6725 0.1423 H 0 0 0 0 0 0 0.7488 -3.0049 -1.5508 H 0 0 0 0 0 0 1.5588 -0.7156 -2.1511 H 0 0 0 0 0 0 1.9006 -0.3847 -0.4636 H 0 0 0 0 0 0 0.5636 1.4107 -0.7288 H 0 0 0 0 0 0 -0.3675 3.5301 -0.8487 H 0 0 0 0 0 0 -2.3150 5.0160 -0.4622 H 0 0 0 0 0 0 -4.8106 1.5932 0.2863 H 0 0 0 0 0 0 -2.8936 0.0854 -0.0720 H 0 0 0 0 0 0 -6.2836 4.3506 2.1544 H 0 0 0 0 0 0 -5.3326 3.9961 4.6361 H 0 0 0 0 0 0 -4.0233 5.1369 4.9589 H 0 0 0 0 0 0 -5.5630 5.7289 4.3291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00358426 > -33.7344 > 8.75192e-05 > 1 > ZINC00358426-192 $$$$ ZINC00362142 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.8211 -1.6303 3.5160 C 0 0 0 0 0 0 -3.6446 -0.8488 2.9594 C 0 0 0 0 0 0 -2.9491 -1.3487 1.8398 C 0 0 0 0 0 0 -1.8555 -0.6441 1.3038 C 0 0 0 0 0 0 -1.4399 0.5762 1.8824 C 0 0 0 0 0 0 -2.1404 1.0757 2.9997 C 0 0 0 0 0 0 -3.2373 0.3735 3.5434 C 0 0 0 0 0 0 -3.9645 0.9428 4.7488 C 0 0 0 0 0 0 -0.3964 1.2913 1.4119 N 0 0 0 0 0 0 0.3622 0.9363 0.2254 C 0 0 2 0 0 0 0.6309 -0.1211 0.2971 H 0 0 0 0 0 0 1.6244 1.8151 0.1828 C 0 0 2 0 0 0 1.3206 2.8635 0.1574 H 0 0 0 0 0 0 2.4577 1.4739 -1.0660 C 0 0 2 0 0 0 3.2406 2.2249 -1.1862 H 0 0 0 0 0 0 1.5934 1.4283 -2.3386 C 0 0 2 0 0 0 1.3746 2.4414 -2.6795 H 0 0 0 0 0 0 0.2753 0.6554 -2.1042 C 0 0 1 0 0 0 0.4864 -0.4065 -1.9608 H 0 0 0 0 0 0 -0.3701 1.1550 -0.9350 O 0 0 0 0 0 0 -0.7035 0.8009 -3.2739 C 0 0 0 0 0 0 2.3899 0.7525 -3.2834 O 0 0 0 0 0 0 3.1055 0.2275 -0.8483 O 0 0 0 0 0 0 2.4094 1.5553 1.3297 O 0 0 0 0 0 0 -5.7314 -1.0321 3.4733 H 0 0 0 0 0 0 -4.9962 -2.5449 2.9489 H 0 0 0 0 0 0 -4.6373 -1.9110 4.5532 H 0 0 0 0 0 0 -3.2520 -2.2774 1.3787 H 0 0 0 0 0 0 -1.3593 -1.0533 0.4371 H 0 0 0 0 0 0 -1.8346 2.0068 3.4533 H 0 0 0 0 0 0 -5.0121 1.1273 4.5101 H 0 0 0 0 0 0 -3.9167 0.2474 5.5870 H 0 0 0 0 0 0 -3.5251 1.8865 5.0728 H 0 0 0 0 0 0 -0.3979 2.2728 1.6483 H 0 0 0 0 0 0 -0.2649 0.4211 -4.1971 H 0 0 0 0 0 0 -1.6205 0.2431 -3.0850 H 0 0 0 0 0 0 -0.9735 1.8443 -3.4358 H 0 0 0 0 0 0 2.9045 0.1577 -2.7399 H 0 0 0 0 0 0 3.3691 0.2745 0.0673 H 0 0 0 0 0 0 1.7846 1.3428 2.0139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00362142 > 10_S_20_9_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_S_22_14_18_17 > 18_S_20_16_21_19 > 2.3111 > 9.86512e-05 > 1 > 10_S_20_9_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_S_22_14_18_17 > 18_S_20_16_21_19 > 10_S_20_9_12_11 > 12_S_24_10_14_13 > 14_S_23_12_16_15 > 16_S_22_14_18_17 > 18_S_20_16_21_19 > ZINC00362142-193 $$$$ ZINC00367053 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.4855 -0.8167 -0.4282 C 0 0 0 0 0 0 2.2885 -0.0090 -0.1776 N 0 0 0 0 0 0 2.3987 1.4010 -0.1742 C 0 0 0 0 0 0 1.2871 2.1336 0.0602 C 0 0 0 0 0 0 -0.0203 1.5303 0.3157 C 0 0 0 0 0 0 -1.0056 2.2360 0.5496 O 0 0 0 0 0 0 -0.0286 0.1659 0.2805 N 0 0 0 0 0 0 1.0812 -0.6198 0.0440 C 0 0 0 0 0 0 0.9952 -1.8514 0.0337 O 0 0 0 0 0 0 -1.3042 -0.5378 0.5186 C 0 0 0 0 0 0 1.6578 3.4758 0.0029 N 0 0 0 0 0 0 2.9801 3.4402 -0.2625 C 0 0 0 0 0 0 3.5049 2.2191 -0.3824 N 0 0 0 0 0 0 0.8337 4.6609 0.1704 C 0 0 0 0 0 0 0.4950 4.9226 1.6478 C 0 0 0 0 0 0 -0.4950 6.0743 1.7878 C 0 0 0 0 0 0 -0.1888 7.1974 1.3911 O 0 0 0 0 0 0 -1.6815 5.8019 2.3457 N 0 0 0 0 0 0 -2.6248 6.8116 2.5170 N 0 0 0 0 0 0 3.6762 -1.4875 0.4106 H 0 0 0 0 0 0 3.3534 -1.4249 -1.3239 H 0 0 0 0 0 0 4.3797 -0.2100 -0.5720 H 0 0 0 0 0 0 -1.5433 -1.1870 -0.3255 H 0 0 0 0 0 0 -1.2283 -1.1656 1.4078 H 0 0 0 0 0 0 -2.1656 0.1156 0.6632 H 0 0 0 0 0 0 3.5766 4.3351 -0.3720 H 0 0 0 0 0 0 1.3598 5.5192 -0.2517 H 0 0 0 0 0 0 -0.0750 4.5384 -0.4212 H 0 0 0 0 0 0 0.0870 4.0289 2.1193 H 0 0 0 0 0 0 1.3998 5.1782 2.1998 H 0 0 0 0 0 0 -1.9160 4.8642 2.6421 H 0 0 0 0 0 0 -2.1240 7.7015 2.5174 H 0 0 0 0 0 0 -3.2475 6.8240 1.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00367053 > -2.82238 > 7.97097e-05 > 1 > ZINC00367053-194 $$$$ ZINC00367053 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.6425 -0.7522 -0.3630 C 0 0 0 0 0 0 2.3735 -0.0400 -0.1656 N 0 0 0 0 0 0 2.3422 1.3709 -0.1262 C 0 0 0 0 0 0 1.1871 2.0337 0.0540 C 0 0 0 0 0 0 -0.0919 1.2791 0.2265 C 0 0 0 0 0 0 -1.1433 1.8908 0.4160 O 0 0 0 0 0 0 0.0304 -0.0788 0.1633 N 0 0 0 0 0 0 1.2144 -0.7562 -0.0253 C 0 0 0 0 0 0 1.2506 -1.9845 -0.0674 O 0 0 0 0 0 0 -1.1870 -0.9010 0.3146 C 0 0 0 0 0 0 1.4643 3.3784 0.0414 N 0 0 0 0 0 0 2.7940 3.5344 -0.1411 C 0 0 0 0 0 0 0.5495 4.5227 0.1807 C 0 0 0 0 0 0 0.1509 4.7823 1.6470 C 0 0 0 0 0 0 -0.4541 6.1746 1.8311 C 0 0 0 0 0 0 0.1440 7.1540 1.3893 O 0 0 0 0 0 0 -1.6195 6.2692 2.4838 N 0 0 0 0 0 0 -2.1947 7.5168 2.7105 N 0 0 0 0 0 0 3.8373 -1.4273 0.4732 H 0 0 0 0 0 0 3.6034 -1.3593 -1.2700 H 0 0 0 0 0 0 4.5017 -0.0890 -0.4515 H 0 0 0 0 0 0 -1.3255 -1.5452 -0.5558 H 0 0 0 0 0 0 -1.1044 -1.5465 1.1909 H 0 0 0 0 0 0 -2.1117 -0.3327 0.4289 H 0 0 0 0 0 0 3.3180 4.4800 -0.1948 H 0 0 0 0 0 0 1.0319 5.3991 -0.2586 H 0 0 0 0 0 0 -0.3385 4.3327 -0.4254 H 0 0 0 0 0 0 -0.5421 4.0177 1.9992 H 0 0 0 0 0 0 1.0284 4.7346 2.2921 H 0 0 0 0 0 0 -2.0937 5.4538 2.8465 H 0 0 0 0 0 0 -1.4592 8.2206 2.6286 H 0 0 0 0 0 0 -2.8780 7.7130 1.9809 H 0 0 0 0 0 0 3.3410 2.3036 -0.2462 N 0 3 0 0 0 0 4.3273 2.1170 -0.3920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 12 33 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC00367053 > 38.4675 > 6.45326e-05 > 1 > ZINC00367053-195 $$$$ ZINC00367063 3D Structure written by MMmdl. 41 41 0 0 1 0 999 V2000 5.6998 3.3947 -0.3023 C 0 0 0 0 0 0 4.2759 2.9416 -0.0540 C 0 0 0 0 0 0 3.4761 2.5063 -1.1324 C 0 0 0 0 0 0 2.1514 2.0848 -0.9023 C 0 0 0 0 0 0 1.6328 2.0986 0.4059 C 0 0 0 0 0 0 2.4218 2.5387 1.4865 C 0 0 0 0 0 0 3.7460 2.9618 1.2543 C 0 0 0 0 0 0 -0.0369 1.5165 0.6882 S 0 0 0 0 0 0 -0.9342 2.1206 -0.3037 O 0 0 0 0 0 0 -0.3330 1.5969 2.1269 O 0 0 0 0 0 0 0.0695 -0.1452 0.2933 N 0 0 1 0 0 0 0.6937 -1.0751 1.2416 C 0 0 2 0 0 0 1.3598 -0.5146 1.8975 H 0 0 0 0 0 0 1.5396 -2.1190 0.4691 C 0 0 0 0 0 0 2.7499 -1.5523 -0.3086 C 0 0 0 0 0 0 3.8492 -1.0028 0.6173 C 0 0 0 0 0 0 3.3367 -2.6180 -1.2471 C 0 0 0 0 0 0 -0.3447 -1.7374 2.1647 C 0 0 0 0 0 0 -0.5612 -2.9473 2.1068 O 0 0 0 0 0 0 -1.0130 -0.9359 3.0023 N 0 0 0 0 0 0 -1.9667 -1.4535 3.8782 N 0 0 0 0 0 0 5.7219 4.4616 -0.5258 H 0 0 0 0 0 0 6.3259 3.2141 0.5721 H 0 0 0 0 0 0 6.1383 2.8584 -1.1445 H 0 0 0 0 0 0 3.8733 2.4925 -2.1375 H 0 0 0 0 0 0 1.5284 1.7431 -1.7162 H 0 0 0 0 0 0 2.0113 2.5473 2.4856 H 0 0 0 0 0 0 4.3513 3.2998 2.0834 H 0 0 0 0 0 0 -0.8301 -0.4892 -0.0397 H 0 0 0 0 0 0 1.8991 -2.8828 1.1616 H 0 0 0 0 0 0 0.8833 -2.6475 -0.2247 H 0 0 0 0 0 0 2.3998 -0.7361 -0.9405 H 0 0 0 0 0 0 4.6900 -0.6182 0.0388 H 0 0 0 0 0 0 3.4923 -0.1796 1.2337 H 0 0 0 0 0 0 4.2330 -1.7761 1.2836 H 0 0 0 0 0 0 2.5876 -2.9789 -1.9529 H 0 0 0 0 0 0 4.1655 -2.2169 -1.8315 H 0 0 0 0 0 0 3.7089 -3.4787 -0.6902 H 0 0 0 0 0 0 -0.8512 0.0708 2.9748 H 0 0 0 0 0 0 -2.8971 -1.2551 3.5151 H 0 0 0 0 0 0 -1.8535 -2.4683 3.8906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC00367063 > 12_R_11_18_14_13 > -24.776 > 8.29091e-05 > 1 > 11_R_8_12_29 > 12_R_11_18_14_13 > 11_R_8_12_29 > 12_R_11_18_14_13 > ZINC00367063-196 $$$$ ZINC00369431 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.6766 4.2921 -0.1391 C 0 0 0 0 0 0 -2.2439 4.5028 -0.0495 N 0 0 0 0 0 0 -1.5988 5.6814 0.0672 C 0 0 0 0 0 0 -0.2680 5.6005 0.1316 N 0 0 0 0 0 0 -0.0544 4.2269 0.0533 C 0 0 0 0 0 0 -1.2225 3.5573 -0.0594 C 0 0 0 0 0 0 -1.2975 2.1015 -0.1699 C 0 0 0 0 0 0 -2.3863 1.5426 -0.3294 O 0 0 0 0 0 0 -0.0873 1.4697 -0.1132 N 0 0 0 0 0 0 1.1280 2.1148 -0.0106 C 0 0 0 0 0 0 2.1869 1.4772 0.0065 O 0 0 0 0 0 0 1.1485 3.4837 0.0654 N 0 0 0 0 0 0 2.4247 4.1957 0.1750 C 0 0 0 0 0 0 -0.0833 -0.0102 -0.0965 C 0 0 0 0 0 0 0.1731 -0.5516 1.3239 C 0 0 2 0 0 0 1.1475 -0.2349 1.7005 H 0 0 0 0 0 0 0.0790 -2.0817 1.4196 C 0 0 0 0 0 0 0.0663 -2.4400 2.7941 O 0 0 0 0 0 0 -0.8185 -0.0749 2.1995 O 0 0 0 0 0 0 -3.9203 3.8139 -1.0883 H 0 0 0 0 0 0 -4.0056 3.6480 0.6773 H 0 0 0 0 0 0 -4.2059 5.2432 -0.0745 H 0 0 0 0 0 0 -2.1178 6.6287 0.1050 H 0 0 0 0 0 0 3.0680 3.9611 -0.6740 H 0 0 0 0 0 0 2.3004 5.2783 0.2024 H 0 0 0 0 0 0 2.9461 3.9013 1.0867 H 0 0 0 0 0 0 -1.0119 -0.4322 -0.4845 H 0 0 0 0 0 0 0.6848 -0.3857 -0.7751 H 0 0 0 0 0 0 -0.8338 -2.4476 0.9456 H 0 0 0 0 0 0 0.9233 -2.5514 0.9123 H 0 0 0 0 0 0 0.0491 -3.3843 2.8612 H 0 0 0 0 0 0 -0.7987 -0.7120 2.9109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00369431 > 15_R_19_17_14_16 > -15.2835 > 6.24906e-05 > 1 > 15_R_19_17_14_16 > 15_R_19_17_14_16 > ZINC00369431-197 $$$$ ZINC00369431 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.6915 4.2055 -0.1187 C 0 0 0 0 0 0 -2.2433 4.4271 -0.0126 N 0 0 0 0 0 0 -1.6938 5.6419 0.2029 C 0 0 0 0 0 0 -0.0638 4.1545 0.0640 C 0 0 0 0 0 0 -1.2290 3.5054 -0.0932 C 0 0 0 0 0 0 -1.2399 2.0260 -0.3061 C 0 0 0 0 0 0 -2.3091 1.4449 -0.5000 O 0 0 0 0 0 0 -0.0100 1.4333 -0.2689 N 0 0 0 0 0 0 1.1836 2.1044 -0.1345 C 0 0 0 0 0 0 2.2612 1.5088 -0.1475 O 0 0 0 0 0 0 1.1673 3.4654 0.0191 N 0 0 0 0 0 0 2.4339 4.1912 0.1738 C 0 0 0 0 0 0 0.0325 -0.0464 -0.2199 C 0 0 0 0 0 0 0.2914 -0.5337 1.2226 C 0 0 2 0 0 0 1.3439 -0.4055 1.4848 H 0 0 0 0 0 0 -0.1026 -1.9972 1.4801 C 0 0 0 0 0 0 -0.0868 -2.1979 2.8854 O 0 0 0 0 0 0 -0.4704 0.2266 2.1347 O 0 0 0 0 0 0 -3.9236 3.7864 -1.0994 H 0 0 0 0 0 0 -4.0073 3.5001 0.6524 H 0 0 0 0 0 0 -4.2366 5.1421 0.0090 H 0 0 0 0 0 0 -2.2341 6.5712 0.3191 H 0 0 0 0 0 0 3.1005 3.9864 -0.6667 H 0 0 0 0 0 0 2.3082 5.2714 0.2293 H 0 0 0 0 0 0 2.9465 3.8711 1.0835 H 0 0 0 0 0 0 -0.8897 -0.4950 -0.5935 H 0 0 0 0 0 0 0.8056 -0.4346 -0.8860 H 0 0 0 0 0 0 -1.1038 -2.2115 1.1009 H 0 0 0 0 0 0 0.5906 -2.6808 0.9864 H 0 0 0 0 0 0 -0.2553 -3.1137 3.0668 H 0 0 0 0 0 0 -0.5413 -0.3711 2.8822 H 0 0 0 0 0 0 -0.3527 5.4826 0.2494 N 0 3 0 0 0 0 0.3168 6.2276 0.4054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 32 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00369431 > 14_R_18_16_13_15 > 15.7077 > 0.000132614 > 1 > 14_R_18_16_13_15 > 14_R_18_16_13_15 > ZINC00369431-198 $$$$ ZINC00369766 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 4.5831 4.6644 -2.7238 C 0 0 0 0 0 0 3.3014 4.4867 -1.9024 C 0 0 0 0 0 0 3.6082 3.3663 -0.4929 S 0 0 0 0 0 0 4.5070 4.0356 0.4543 O 0 0 0 0 0 0 3.8979 2.0174 -0.9945 O 0 0 0 0 0 0 2.0847 3.2925 0.3037 N 0 0 0 0 0 0 0.9037 2.7822 -0.0990 C 0 0 0 0 0 0 0.7623 2.0609 -1.3053 C 0 0 0 0 0 0 -0.4909 1.5413 -1.6781 C 0 0 0 0 0 0 -1.6138 1.7387 -0.8537 C 0 0 0 0 0 0 -1.4948 2.4598 0.3522 C 0 0 0 0 0 0 -0.2296 2.9749 0.7215 C 0 0 0 0 0 0 -2.5984 2.6285 1.1080 N 0 0 0 0 0 0 -2.8442 3.5246 2.5563 S 0 0 0 0 0 0 -4.2418 3.2786 2.9293 O 0 0 0 0 0 0 -1.7418 3.1851 3.4643 O 0 0 0 0 0 0 -2.6753 5.2614 2.0172 C 0 0 0 0 0 0 -2.8525 6.2045 3.2123 C 0 0 0 0 0 0 4.4241 5.3330 -3.5696 H 0 0 0 0 0 0 5.3830 5.0807 -2.1098 H 0 0 0 0 0 0 4.9319 3.7062 -3.1112 H 0 0 0 0 0 0 2.5056 4.0593 -2.5076 H 0 0 0 0 0 0 2.9583 5.4368 -1.4978 H 0 0 0 0 0 0 2.1458 3.5634 1.2733 H 0 0 0 0 0 0 1.6081 1.8757 -1.9507 H 0 0 0 0 0 0 -0.5877 0.9816 -2.5970 H 0 0 0 0 0 0 -2.5659 1.3287 -1.1596 H 0 0 0 0 0 0 -0.1141 3.5166 1.6477 H 0 0 0 0 0 0 -3.3953 2.0592 0.8699 H 0 0 0 0 0 0 -1.6935 5.3828 1.5663 H 0 0 0 0 0 0 -3.4314 5.4442 1.2561 H 0 0 0 0 0 0 -2.1028 6.0054 3.9793 H 0 0 0 0 0 0 -2.7600 7.2483 2.9126 H 0 0 0 0 0 0 -3.8336 6.0705 3.6702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00369766 > -82.2384 > 0.000144 > 1 > ZINC00369766-199 $$$$ ZINC00370251 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.8830 0.6452 0.1979 C 0 0 0 0 0 0 3.7912 1.7160 0.2325 C 0 0 0 0 0 0 2.5429 1.0891 -0.0233 O 0 0 0 0 0 0 1.4097 1.8718 -0.0476 C 0 0 0 0 0 0 0.1906 1.2178 -0.3143 C 0 0 0 0 0 0 -1.0194 1.9355 -0.3611 C 0 0 0 0 0 0 -1.0230 3.3289 -0.1455 C 0 0 0 0 0 0 0.1888 3.9902 0.1322 C 0 0 0 0 0 0 1.3988 3.2709 0.1783 C 0 0 0 0 0 0 -2.1837 4.0522 -0.1842 O 0 0 0 0 0 0 -3.2069 4.0929 -1.4468 P 0 0 1 0 0 0 -3.8130 2.7987 -1.8563 O 0 0 0 0 0 0 -4.2647 5.3387 -1.0241 N 0 0 0 0 0 0 -3.9066 6.6625 -1.2472 C 0 0 0 0 0 0 -2.9133 7.0511 -2.0750 C 0 0 0 0 0 0 -2.0975 6.1361 -2.8695 C 0 0 0 0 0 0 -1.2879 6.5140 -3.7126 O 0 0 0 0 0 0 -2.2681 4.8305 -2.6483 N 0 0 0 0 0 0 -4.7679 7.6479 -0.4802 C 0 0 0 0 0 0 4.7015 -0.1207 0.9522 H 0 0 0 0 0 0 4.9172 0.1552 -0.7753 H 0 0 0 0 0 0 5.8638 1.0802 0.3898 H 0 0 0 0 0 0 3.9985 2.4754 -0.5231 H 0 0 0 0 0 0 3.7818 2.1985 1.2111 H 0 0 0 0 0 0 0.1859 0.1510 -0.4842 H 0 0 0 0 0 0 -1.9416 1.4089 -0.5641 H 0 0 0 0 0 0 0.1927 5.0561 0.3072 H 0 0 0 0 0 0 2.3052 3.8165 0.3900 H 0 0 0 0 0 0 -4.9970 5.1642 -0.3407 H 0 0 0 0 0 0 -2.7155 8.1067 -2.1944 H 0 0 0 0 0 0 -1.7343 4.1979 -3.2190 H 0 0 0 0 0 0 -4.6766 7.4851 0.5944 H 0 0 0 0 0 0 -4.4739 8.6778 -0.6874 H 0 0 0 0 0 0 -5.8170 7.5395 -0.7586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00370251 > 11_S_10_12_18_13 > -58.2275 > 4.96763e-05 > 1 > 11_S_10_12_18_13 > 11_S_10_12_18_13 > ZINC00370251-200 $$$$ ZINC00370254 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.1437 0.6769 -0.1005 C 0 0 0 0 0 0 -0.7162 1.2442 1.0302 C 0 0 0 0 0 0 -0.0044 1.0956 2.2500 O 0 0 0 0 0 0 -0.5918 1.5491 3.4105 C 0 0 0 0 0 0 -1.8739 2.1493 3.4766 C 0 0 0 0 0 0 -2.3934 2.5849 4.7110 C 0 0 0 0 0 0 -1.6424 2.4353 5.8927 C 0 0 0 0 0 0 -0.3704 1.8297 5.8344 C 0 0 0 0 0 0 0.1474 1.3945 4.5999 C 0 0 0 0 0 0 -2.1714 2.8672 7.0783 O 0 0 0 0 0 0 -1.4539 3.9279 8.0798 P 0 0 2 0 0 0 -0.1303 3.5348 8.6308 O 0 0 0 0 0 0 -2.6780 4.2729 9.1897 N 0 0 0 0 0 0 -3.6604 5.2041 8.8764 C 0 0 0 0 0 0 -3.5558 6.1130 7.8835 C 0 0 0 0 0 0 -2.3861 6.2601 7.0208 C 0 0 0 0 0 0 -2.2567 7.1745 6.2109 O 0 0 0 0 0 0 -1.4253 5.3417 7.1474 N 0 0 0 0 0 0 -4.8710 5.1193 9.7866 C 0 0 0 0 0 0 0.3595 -0.3786 0.0662 H 0 0 0 0 0 0 1.0943 1.2060 -0.1698 H 0 0 0 0 0 0 -0.3629 0.7689 -1.0612 H 0 0 0 0 0 0 -0.9270 2.2973 0.8375 H 0 0 0 0 0 0 -1.6647 0.7065 1.0745 H 0 0 0 0 0 0 -2.4801 2.2867 2.5946 H 0 0 0 0 0 0 -3.3723 3.0399 4.7493 H 0 0 0 0 0 0 0.2158 1.6958 6.7330 H 0 0 0 0 0 0 1.1243 0.9347 4.5626 H 0 0 0 0 0 0 -2.8887 3.6054 9.9272 H 0 0 0 0 0 0 -4.3686 6.8067 7.7224 H 0 0 0 0 0 0 -0.6034 5.4608 6.5809 H 0 0 0 0 0 0 -5.6171 5.8715 9.5267 H 0 0 0 0 0 0 -5.3442 4.1397 9.7088 H 0 0 0 0 0 0 -4.5827 5.2825 10.8260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00370254 > 11_R_10_12_18_13 > -58.2275 > 9.63374e-05 > 1 > 11_R_10_12_18_13 > 11_R_10_12_18_13 > ZINC00370254-201 $$$$ ZINC00371441 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9439 3.1446 1.9088 C 0 0 0 0 0 0 -1.6846 3.5937 3.0222 C 0 0 0 0 0 0 -2.4613 2.6750 3.7581 C 0 0 0 0 0 0 -2.5133 1.3152 3.3884 C 0 0 0 0 0 0 -1.7731 0.8664 2.2741 C 0 0 0 0 0 0 -0.9880 1.7835 1.5450 C 0 0 0 0 0 0 -0.0483 1.2294 0.1248 S 0 0 0 0 0 0 -0.5227 -0.1065 -0.2573 O 0 0 0 0 0 0 1.3760 1.5024 0.3507 O 0 0 0 0 0 0 -0.5625 2.2840 -1.1037 N 0 0 0 0 0 0 -3.3829 3.2351 5.1883 S 0 0 0 0 0 0 -3.4566 4.7028 5.1675 O 0 0 0 0 0 0 -4.5935 2.4106 5.2985 O 0 0 0 0 0 0 -2.3660 2.7841 6.4967 N 0 0 2 0 0 0 -1.0889 3.4631 6.7281 C 0 0 0 0 0 0 0.0685 2.7438 6.0042 C 0 0 0 0 0 0 1.1145 2.4325 7.0775 C 0 0 0 0 0 0 0.3212 2.3517 8.3788 C 0 0 0 0 0 0 -0.7461 3.4340 8.2260 C 0 0 0 0 0 0 -0.3389 3.8295 1.3315 H 0 0 0 0 0 0 -1.6598 4.6328 3.3189 H 0 0 0 0 0 0 -3.1225 0.6292 3.9596 H 0 0 0 0 0 0 -1.8015 -0.1723 1.9764 H 0 0 0 0 0 0 -1.4877 1.9961 -1.4146 H 0 0 0 0 0 0 0.1043 2.2237 -1.8704 H 0 0 0 0 0 0 -2.3626 1.7790 6.6544 H 0 0 0 0 0 0 -1.1723 4.5009 6.3984 H 0 0 0 0 0 0 -0.2656 1.8103 5.5494 H 0 0 0 0 0 0 0.4913 3.3545 5.2051 H 0 0 0 0 0 0 1.8325 3.2518 7.1387 H 0 0 0 0 0 0 1.6734 1.5197 6.8679 H 0 0 0 0 0 0 0.9439 2.4982 9.2622 H 0 0 0 0 0 0 -0.1543 1.3736 8.4647 H 0 0 0 0 0 0 -0.3221 4.3972 8.5149 H 0 0 0 0 0 0 -1.6114 3.2647 8.8692 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00371441 > -16.1341 > 9.37724e-05 > 1 > 14_S_11_15_26 > 14_S_11_15_26 > ZINC00371441-202 $$$$ ZINC00374059 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.9923 -3.9306 1.5574 C 0 0 0 0 0 0 0.9406 -3.8390 0.1991 N 0 0 0 0 0 0 0.8035 -2.5819 -0.0707 N 0 0 0 0 0 0 0.7310 -1.9456 1.1204 N 0 0 1 0 0 0 0.8988 -2.7670 2.1785 N 0 0 0 0 0 0 0.6946 -0.4820 1.2407 C 0 0 0 0 0 0 2.1368 0.0758 1.1553 C 0 0 0 0 0 0 2.1231 1.6142 1.2777 C 0 0 2 0 0 0 3.1459 1.9887 1.2175 H 0 0 0 0 0 0 1.5108 2.0234 2.6321 C 0 0 0 0 0 0 0.0665 1.4912 2.7169 C 0 0 2 0 0 0 -0.3686 1.7766 3.6757 H 0 0 0 0 0 0 0.0753 -0.0463 2.5988 C 0 0 0 0 0 0 -0.7783 2.0906 1.5755 C 0 0 0 0 0 0 -0.1778 1.6972 0.2006 C 0 0 0 0 0 0 1.2880 2.2182 0.1296 C 0 0 0 0 0 0 -0.1545 0.1488 0.1012 C 0 0 0 0 0 0 -1.0788 2.2593 -0.9240 C 0 0 0 0 0 0 -2.2661 1.9389 -0.9736 O 0 0 0 0 0 0 -0.5388 3.0908 -1.8266 N 0 0 0 0 0 0 -1.3161 3.6303 -2.8496 N 0 0 0 0 0 0 1.1170 -4.8627 2.0890 H 0 0 0 0 0 0 2.7518 -0.3581 1.9454 H 0 0 0 0 0 0 2.6003 -0.2230 0.2138 H 0 0 0 0 0 0 2.1091 1.6270 3.4541 H 0 0 0 0 0 0 1.5219 3.1087 2.7428 H 0 0 0 0 0 0 -0.9385 -0.4385 2.6921 H 0 0 0 0 0 0 0.6403 -0.4659 3.4326 H 0 0 0 0 0 0 -0.8220 3.1765 1.6738 H 0 0 0 0 0 0 -1.8095 1.7409 1.6586 H 0 0 0 0 0 0 1.7461 1.9551 -0.8255 H 0 0 0 0 0 0 1.3128 3.3071 0.2007 H 0 0 0 0 0 0 -1.1697 -0.2513 0.1403 H 0 0 0 0 0 0 0.2414 -0.1404 -0.8737 H 0 0 0 0 0 0 0.4340 3.3525 -1.7653 H 0 0 0 0 0 0 -1.2924 3.0003 -3.6495 H 0 0 0 0 0 0 -2.2829 3.6470 -2.5213 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00374059 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 41.1924 > 0.000102969 > 1 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > ZINC00374059-203 $$$$ ZINC00374060 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.0759 1.1527 0.2846 C 0 0 0 0 0 0 -1.0211 1.7757 -0.4734 N 0 0 0 0 0 0 -0.6021 2.9869 -0.6451 N 0 0 0 0 0 0 0.5567 3.0873 0.0449 N 0 0 1 0 0 0 0.9443 1.9263 0.6148 N 0 0 0 0 0 0 1.4090 4.2835 0.0134 C 0 0 0 0 0 0 2.3960 4.1818 -1.1739 C 0 0 0 0 0 0 3.2989 5.4316 -1.2194 C 0 0 2 0 0 0 3.9888 5.3472 -2.0601 H 0 0 0 0 0 0 4.1036 5.5415 0.0911 C 0 0 0 0 0 0 3.1259 5.6642 1.2771 C 0 0 2 0 0 0 3.6941 5.7378 2.2053 H 0 0 0 0 0 0 2.2232 4.4162 1.3302 C 0 0 0 0 0 0 2.2587 6.9276 1.1091 C 0 0 0 0 0 0 1.4428 6.8513 -0.2101 C 0 0 0 0 0 0 2.4332 6.6958 -1.3978 C 0 0 0 0 0 0 0.5598 5.5753 -0.1584 C 0 0 0 0 0 0 0.5094 8.0852 -0.3815 C 0 0 0 0 0 0 1.1994 9.4546 -0.4254 C 0 0 0 0 0 0 1.7902 9.8251 -1.4386 O 0 0 0 0 0 0 1.1058 10.2210 0.6694 N 0 0 0 0 0 0 1.7147 11.4727 0.7051 N 0 0 0 0 0 0 -0.1388 0.1171 0.5856 H 0 0 0 0 0 0 3.0052 3.2815 -1.0799 H 0 0 0 0 0 0 1.8474 4.0804 -2.1116 H 0 0 0 0 0 0 4.7458 4.6685 0.2163 H 0 0 0 0 0 0 4.7675 6.4067 0.0558 H 0 0 0 0 0 0 1.5489 4.4718 2.1858 H 0 0 0 0 0 0 2.8434 3.5328 1.4900 H 0 0 0 0 0 0 2.9063 7.8058 1.1139 H 0 0 0 0 0 0 1.5916 7.0357 1.9655 H 0 0 0 0 0 0 1.8901 6.6472 -2.3430 H 0 0 0 0 0 0 3.0895 7.5636 -1.4744 H 0 0 0 0 0 0 -0.0293 5.5149 -1.0751 H 0 0 0 0 0 0 -0.1613 5.6460 0.6574 H 0 0 0 0 0 0 -0.0537 7.9857 -1.3104 H 0 0 0 0 0 0 -0.2386 8.0951 0.4120 H 0 0 0 0 0 0 0.6213 9.8956 1.4933 H 0 0 0 0 0 0 2.4924 11.4521 0.0436 H 0 0 0 0 0 0 1.0576 12.1693 0.3583 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 13 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00374060 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 40.9673 > 0.000126166 > 1 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > 4_R_3_5_6 > 8_R_7_16_10_9 > 11_S_13_14_10_12 > ZINC00374060-204 $$$$ ZINC00374829 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.6692 1.7448 -1.1015 C 0 0 0 0 0 0 0.0272 1.0682 0.0842 C 0 0 0 0 0 0 -0.5278 1.4998 1.3568 N 0 0 0 0 0 0 -0.1377 1.0944 2.6100 C 0 0 0 0 0 0 -0.8104 1.6512 3.5981 N 0 0 0 0 0 0 -0.3947 1.2201 4.7731 C 0 0 0 0 0 0 0.5657 0.3501 5.0324 N 0 0 0 0 0 0 1.1393 -0.0965 3.9278 C 0 0 0 0 0 0 0.8456 0.2106 2.6800 N 0 0 0 0 0 0 2.1380 -1.0376 4.0341 N 0 0 0 0 0 0 3.0635 -1.1011 5.0820 N 0 0 0 0 0 0 3.1050 -0.5270 6.3033 C 0 0 0 0 0 0 4.1853 -0.8281 7.0272 N 0 0 0 0 0 0 4.9244 -1.6774 6.2299 N 0 0 0 0 0 0 4.2111 -1.7975 5.1108 C 0 0 0 0 0 0 -1.0546 1.7629 5.8486 N 0 0 0 0 0 0 -0.8167 1.4764 7.2543 C 0 0 0 0 0 0 -1.7612 2.2665 8.1665 C 0 0 0 0 0 0 -1.7339 1.5098 -1.1261 H 0 0 0 0 0 0 -0.5608 2.8293 -1.0622 H 0 0 0 0 0 0 -0.2373 1.4065 -2.0440 H 0 0 0 0 0 0 -0.0678 -0.0160 0.0078 H 0 0 0 0 0 0 1.0950 1.2921 0.0713 H 0 0 0 0 0 0 -1.2777 2.1728 1.3541 H 0 0 0 0 0 0 2.4435 -1.4063 3.1489 H 0 0 0 0 0 0 2.3490 0.1317 6.7021 H 0 0 0 0 0 0 4.5469 -2.4126 4.2886 H 0 0 0 0 0 0 -1.7784 2.4196 5.6045 H 0 0 0 0 0 0 -0.9398 0.4052 7.4219 H 0 0 0 0 0 0 0.2213 1.7138 7.4920 H 0 0 0 0 0 0 -1.6329 3.3419 8.0385 H 0 0 0 0 0 0 -2.8052 2.0217 7.9682 H 0 0 0 0 0 0 -1.5640 2.0357 9.2140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00374829 > -223.493 > 0.000127231 > 1 > ZINC00374829-205 $$$$ ZINC00379347 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.2120 0.5877 0.9379 C 0 0 0 0 0 0 0.4274 0.7189 2.1634 N 0 0 0 0 0 0 -0.8677 0.0444 2.1567 C 0 0 0 0 0 0 0.8958 1.4227 3.2707 C 0 0 0 0 0 0 0.0626 1.5401 4.2942 N 0 0 0 0 0 0 0.5834 2.2127 5.3052 C 0 0 0 0 0 0 1.8030 2.7136 5.3937 N 0 0 0 0 0 0 2.5089 2.5196 4.2837 C 0 0 0 0 0 0 2.1290 1.8888 3.1900 N 0 0 0 0 0 0 3.7738 2.9962 4.2212 O 0 0 0 0 0 0 4.2967 3.7040 5.3409 C 0 0 0 0 0 0 -0.1532 2.3677 6.4544 N 0 0 0 0 0 0 -1.8662 2.4096 6.6559 S 0 0 0 0 0 0 -2.0737 2.2218 8.1002 O 0 0 0 0 0 0 -2.3269 3.6365 5.9871 O 0 0 0 0 0 0 -2.4931 0.9672 5.7969 C 0 0 0 0 0 0 -3.3225 1.1249 4.6696 C 0 0 0 0 0 0 -3.8242 -0.0139 4.0085 C 0 0 0 0 0 0 -3.4881 -1.3023 4.4730 C 0 0 0 0 0 0 -2.6574 -1.4548 5.6025 C 0 0 0 0 0 0 -2.1621 -0.3168 6.2699 C 0 0 0 0 0 0 -3.9550 -2.3826 3.8370 N 0 0 0 0 0 0 2.0908 -0.0310 1.1225 H 0 0 0 0 0 0 1.5574 1.5674 0.6050 H 0 0 0 0 0 0 0.6446 0.1424 0.1211 H 0 0 0 0 0 0 -1.0001 -0.6049 1.2919 H 0 0 0 0 0 0 -0.9772 -0.5724 3.0496 H 0 0 0 0 0 0 -1.6701 0.7822 2.1565 H 0 0 0 0 0 0 5.3164 4.0207 5.1236 H 0 0 0 0 0 0 3.7100 4.5983 5.5560 H 0 0 0 0 0 0 4.3271 3.0743 6.2313 H 0 0 0 0 0 0 0.3426 2.8647 7.1707 H 0 0 0 0 0 0 -3.5668 2.1166 4.3188 H 0 0 0 0 0 0 -4.4576 0.1144 3.1429 H 0 0 0 0 0 0 -2.3938 -2.4373 5.9658 H 0 0 0 0 0 0 -1.5297 -0.4168 7.1393 H 0 0 0 0 0 0 -3.8500 -3.3027 4.2403 H 0 0 0 0 0 0 -4.6757 -2.2956 3.1345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00379347 > -217.997 > 9.45638e-05 > 1 > ZINC00379347-206 $$$$ ZINC00386171 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.2121 5.1726 -4.8181 C 0 0 0 0 0 0 -1.8844 4.2209 -3.6788 C 0 0 0 0 0 0 -1.3441 4.7586 -2.4880 C 0 0 0 0 0 0 -1.0328 3.9175 -1.4018 C 0 0 0 0 0 0 -1.2711 2.5349 -1.5024 C 0 0 0 0 0 0 -1.8061 1.9819 -2.6769 C 0 0 0 0 0 0 -2.1150 2.8195 -3.7659 C 0 0 0 0 0 0 -2.7660 2.0249 -5.2483 S 0 0 0 0 0 0 -3.0282 0.6082 -4.9588 O 0 0 0 0 0 0 -3.8048 2.8792 -5.8378 O 0 0 0 0 0 0 -1.4271 2.0710 -6.3187 N 0 0 2 0 0 0 -0.2654 1.2244 -6.0488 C 0 0 0 0 0 0 -0.8476 1.4532 -0.1438 S 0 0 0 0 0 0 -2.0776 0.8557 0.3887 O 0 0 0 0 0 0 0.1034 2.1504 0.7333 O 0 0 0 0 0 0 0.0176 0.1897 -0.9110 N 0 0 1 0 0 0 1.3950 0.4523 -1.3280 C 0 0 0 0 0 0 -3.2928 5.2761 -4.9249 H 0 0 0 0 0 0 -1.8026 6.1669 -4.6376 H 0 0 0 0 0 0 -1.8056 4.8187 -5.7644 H 0 0 0 0 0 0 -1.1667 5.8212 -2.3978 H 0 0 0 0 0 0 -0.6161 4.3235 -0.4904 H 0 0 0 0 0 0 -1.9742 0.9162 -2.7345 H 0 0 0 0 0 0 -1.2148 3.0225 -6.6092 H 0 0 0 0 0 0 0.4514 1.2962 -6.8668 H 0 0 0 0 0 0 0.2233 1.5271 -5.1225 H 0 0 0 0 0 0 -0.5758 0.1824 -5.9537 H 0 0 0 0 0 0 -0.0607 -0.6459 -0.3322 H 0 0 0 0 0 0 1.8018 -0.4124 -1.8526 H 0 0 0 0 0 0 1.4345 1.3162 -1.9921 H 0 0 0 0 0 0 2.0193 0.6576 -0.4568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00386171 > -31.9837 > 0.000117934 > 1 > 11_S_8_12_24 > 16_R_13_17_28 > 11_S_8_12_24 > 16_R_13_17_28 > ZINC00386171-207 $$$$ ZINC00386582 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.7555 6.0398 2.3827 C 0 0 0 0 0 0 -4.5326 4.5495 2.5359 C 0 0 0 0 0 0 -5.3600 3.7935 3.3914 C 0 0 0 0 0 0 -5.1483 2.4085 3.5360 C 0 0 0 0 0 0 -4.1124 1.7720 2.8249 C 0 0 0 0 0 0 -3.2774 2.5292 1.9764 C 0 0 0 0 0 0 -3.4889 3.9140 1.8320 C 0 0 0 0 0 0 -3.8796 0.0317 3.0273 S 0 0 0 0 0 0 -3.2425 -0.6071 1.4512 C 0 0 2 0 0 0 -3.8584 -0.1690 0.6633 H 0 0 0 0 0 0 -3.3526 -2.1425 1.4123 C 0 0 2 0 0 0 -2.7041 -2.5569 2.1874 H 0 0 0 0 0 0 -2.9304 -2.6589 0.0330 C 0 0 1 0 0 0 -3.6572 -2.3337 -0.7142 H 0 0 0 0 0 0 -1.5395 -2.1334 -0.3499 C 0 0 1 0 0 0 -1.3650 -2.3323 -1.4084 H 0 0 0 0 0 0 -1.4067 -0.6105 -0.0884 C 0 0 1 0 0 0 -2.0303 -0.0937 -0.8208 H 0 0 0 0 0 0 -1.8788 -0.2864 1.2211 O 0 0 0 0 0 0 0.0341 -0.0922 -0.2172 C 0 0 0 0 0 0 0.0234 1.3004 -0.4821 O 0 0 0 0 0 0 -0.5953 -2.9012 0.3669 O 0 0 0 0 0 0 -2.9172 -4.0758 0.0945 O 0 0 0 0 0 0 -4.6806 -2.5762 1.6496 O 0 0 0 0 0 0 -4.1729 6.5853 3.1254 H 0 0 0 0 0 0 -4.4528 6.3792 1.3916 H 0 0 0 0 0 0 -5.8076 6.2928 2.5172 H 0 0 0 0 0 0 -6.1578 4.2709 3.9417 H 0 0 0 0 0 0 -5.7836 1.8335 4.1935 H 0 0 0 0 0 0 -2.4634 2.0669 1.4381 H 0 0 0 0 0 0 -2.8410 4.4836 1.1814 H 0 0 0 0 0 0 0.5435 -0.5919 -1.0423 H 0 0 0 0 0 0 0.6016 -0.3122 0.6884 H 0 0 0 0 0 0 0.9001 1.6331 -0.3603 H 0 0 0 0 0 0 -1.0081 -3.7606 0.4220 H 0 0 0 0 0 0 -3.7295 -4.3013 0.5373 H 0 0 0 0 0 0 -4.9733 -2.1247 2.4320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00386582 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 22.9408 > 0.000122106 > 1 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 9_R_8_19_11_10 > 11_S_24_9_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC00386582-208 $$$$ ZINC00390601 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -8.3501 0.0171 3.1293 C 0 0 0 0 0 0 -7.7902 0.5878 1.8164 C 0 0 0 0 0 0 -7.5384 -0.4824 0.7511 C 0 0 0 0 0 0 -7.9075 -1.6487 0.8941 O 0 0 0 0 0 0 -6.8140 -0.0647 -0.5258 C 0 0 0 0 0 0 -5.3849 0.4131 -0.3031 C 0 0 0 0 0 0 -4.3014 -0.4835 0.0436 C 0 0 0 0 0 0 -3.0298 -0.0710 0.1586 N 0 0 0 0 0 0 -2.8860 1.2682 -0.0339 N 0 0 0 0 0 0 -1.7483 2.0162 0.0286 C 0 0 0 0 0 0 -2.0266 3.2938 -0.2271 N 0 0 0 0 0 0 -3.3941 3.3952 -0.4670 N 0 0 0 0 0 0 -3.9096 2.1686 -0.3482 C 0 0 0 0 0 0 -5.1643 1.7170 -0.4902 N 0 0 0 0 0 0 -0.5064 1.4717 0.3204 N 0 0 0 0 0 0 -4.5453 -1.9668 0.2984 C 0 0 0 0 0 0 -4.8161 -2.2907 1.7724 C 0 0 0 0 0 0 -4.9043 -1.4039 2.6232 O 0 0 0 0 0 0 -5.0060 -3.7664 2.1282 C 0 0 0 0 0 0 -5.3909 -3.9952 3.5991 C 0 0 0 0 0 0 -9.3090 -0.4782 2.9718 H 0 0 0 0 0 0 -7.6642 -0.7121 3.5638 H 0 0 0 0 0 0 -8.5001 0.8081 3.8637 H 0 0 0 0 0 0 -6.8513 1.1046 2.0168 H 0 0 0 0 0 0 -8.4781 1.3281 1.4083 H 0 0 0 0 0 0 -7.3909 0.7307 -0.9979 H 0 0 0 0 0 0 -6.8114 -0.8992 -1.2262 H 0 0 0 0 0 0 -0.4139 0.4936 0.5537 H 0 0 0 0 0 0 0.3088 2.0601 0.4061 H 0 0 0 0 0 0 -5.3794 -2.3268 -0.3021 H 0 0 0 0 0 0 -3.6677 -2.5293 -0.0200 H 0 0 0 0 0 0 -5.7805 -4.1767 1.4800 H 0 0 0 0 0 0 -4.0826 -4.2985 1.9001 H 0 0 0 0 0 0 -5.5262 -5.0565 3.8061 H 0 0 0 0 0 0 -4.6205 -3.6195 4.2738 H 0 0 0 0 0 0 -6.3247 -3.4871 3.8448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00390601 > 49.966 > 6.05431e-05 > 1 > ZINC00390601-209 $$$$ ZINC00390733 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.2152 -3.8406 1.3303 C 0 0 0 0 0 0 0.1611 -2.4225 0.8098 C 0 0 0 0 0 0 1.2958 -1.8995 0.3699 N 0 0 0 0 0 0 1.2436 -0.6385 -0.0893 C 0 0 0 0 0 0 0.0455 0.1091 -0.1087 C 0 0 0 0 0 0 -1.0869 -0.5672 0.3723 C 0 0 0 0 0 0 -1.0203 -1.8242 0.8360 N 0 0 0 0 0 0 -2.2493 0.0967 0.4016 N 0 0 0 0 0 0 -3.8709 -0.4784 0.3927 S 0 0 0 0 0 0 -4.6736 0.6571 0.8723 O 0 0 0 0 0 0 -4.0932 -1.0447 -0.9469 O 0 0 0 0 0 0 -3.9139 -1.7798 1.6256 C 0 0 0 0 0 0 -3.9826 -3.1285 1.2247 C 0 0 0 0 0 0 -3.9926 -4.1462 2.1992 C 0 0 0 0 0 0 -3.9369 -3.8104 3.5677 C 0 0 0 0 0 0 -3.8733 -2.4584 3.9643 C 0 0 0 0 0 0 -3.8634 -1.4396 2.9907 C 0 0 0 0 0 0 -3.9426 -4.7776 4.4923 N 0 0 0 0 0 0 -0.0860 1.4109 -0.5521 O 0 0 0 0 0 0 1.0754 2.0555 -1.0568 C 0 0 0 0 0 0 -0.5917 -4.0256 2.0405 H 0 0 0 0 0 0 0.1153 -4.5441 0.5045 H 0 0 0 0 0 0 1.1626 -4.0303 1.8347 H 0 0 0 0 0 0 2.1811 -0.2314 -0.4367 H 0 0 0 0 0 0 -2.1452 1.0274 0.0334 H 0 0 0 0 0 0 -4.0125 -3.3718 0.1731 H 0 0 0 0 0 0 -4.0378 -5.1783 1.8840 H 0 0 0 0 0 0 -3.8281 -2.1905 5.0097 H 0 0 0 0 0 0 -3.8106 -0.3998 3.2774 H 0 0 0 0 0 0 -4.0635 -4.5518 5.4693 H 0 0 0 0 0 0 -4.1579 -5.7306 4.2366 H 0 0 0 0 0 0 0.8166 3.0655 -1.3755 H 0 0 0 0 0 0 1.8501 2.1409 -0.2934 H 0 0 0 0 0 0 1.4796 1.5316 -1.9244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00390733 > -110.113 > 0.000126269 > 1 > ZINC00390733-210 $$$$ ZINC00392558 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4106 5.6352 3.6872 C 0 0 0 0 0 0 -1.1268 5.0105 2.3392 C 0 0 0 0 0 0 -0.8062 3.6545 2.2104 C 0 0 0 0 0 0 -0.5694 3.2012 0.9106 C 0 0 0 0 0 0 -0.6475 4.0218 -0.1498 N 0 0 0 0 0 0 -0.9648 5.2891 0.0810 C 0 0 0 0 0 0 -1.2032 5.8202 1.2740 N 0 0 0 0 0 0 -1.0404 6.1351 -1.0183 N 0 0 0 0 0 0 -1.0882 7.5920 -0.8989 C 0 0 0 0 0 0 0.3214 8.1743 -1.1104 C 0 0 0 0 0 0 0.8135 7.7822 -2.3916 O 0 0 0 0 0 0 0.8683 6.3641 -2.5438 C 0 0 0 0 0 0 -0.5374 5.7691 -2.3421 C 0 0 0 0 0 0 -0.2471 1.8787 0.7122 O 0 0 0 0 0 0 0.0032 1.4579 -0.6297 C 0 0 0 0 0 0 0.3481 -0.0298 -0.6450 C 0 0 0 0 0 0 0.6390 -0.5880 -1.7020 O 0 0 0 0 0 0 0.3188 -0.6833 0.5246 N 0 0 0 0 0 0 0.6337 -2.0400 0.5978 N 0 0 0 0 0 0 -2.4831 5.6358 3.8805 H 0 0 0 0 0 0 -0.9139 5.0842 4.4855 H 0 0 0 0 0 0 -1.0564 6.6661 3.7152 H 0 0 0 0 0 0 -0.7436 2.9916 3.0599 H 0 0 0 0 0 0 -1.7702 7.9882 -1.6515 H 0 0 0 0 0 0 -1.4876 7.9127 0.0634 H 0 0 0 0 0 0 1.0023 7.8379 -0.3267 H 0 0 0 0 0 0 0.2907 9.2628 -1.0608 H 0 0 0 0 0 0 1.5770 5.9364 -1.8326 H 0 0 0 0 0 0 1.2373 6.1290 -3.5423 H 0 0 0 0 0 0 -0.5141 4.6892 -2.4892 H 0 0 0 0 0 0 -1.2170 6.1583 -3.1006 H 0 0 0 0 0 0 0.8374 2.0144 -1.0602 H 0 0 0 0 0 0 -0.8755 1.6188 -1.2563 H 0 0 0 0 0 0 0.0872 -0.1784 1.3694 H 0 0 0 0 0 0 -0.2156 -2.5848 0.4595 H 0 0 0 0 0 0 1.2515 -2.2551 -0.1862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00392558 > -127.001 > 0.000118553 > 1 > ZINC00392558-211 $$$$ ZINC00392685 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.5315 8.5793 -2.0008 C 0 0 0 0 0 0 5.4031 7.6530 -1.5977 C 0 0 0 0 0 0 4.3049 8.1491 -0.8674 C 0 0 0 0 0 0 3.2587 7.2857 -0.4890 C 0 0 0 0 0 0 3.2956 5.9191 -0.8341 C 0 0 0 0 0 0 4.4012 5.4252 -1.5642 C 0 0 0 0 0 0 5.4488 6.2874 -1.9424 C 0 0 0 0 0 0 2.2668 5.1358 -0.4543 N 0 0 0 0 0 0 2.2332 3.6977 -0.5686 C 0 0 2 0 0 0 2.4222 3.4335 -1.6112 H 0 0 0 0 0 0 0.8111 3.2451 -0.1434 C 0 0 1 0 0 0 0.1089 3.5691 -0.9139 H 0 0 0 0 0 0 0.7399 1.7167 -0.0108 C 0 0 1 0 0 0 0.7736 1.2619 -1.0027 H 0 0 0 0 0 0 1.8932 1.1874 0.8413 C 0 0 2 0 0 0 1.8140 1.5638 1.8636 H 0 0 0 0 0 0 3.2132 1.6760 0.2320 C 0 0 0 0 0 0 3.2029 3.0970 0.2424 O 0 0 0 0 0 0 1.8086 -0.2272 0.8591 O 0 0 0 0 0 0 -0.4624 1.3468 0.6416 O 0 0 0 0 0 0 0.3930 3.8323 1.0741 O 0 0 0 0 0 0 7.2950 8.6018 -1.2228 H 0 0 0 0 0 0 6.9961 8.2466 -2.9294 H 0 0 0 0 0 0 6.1659 9.5951 -2.1534 H 0 0 0 0 0 0 4.2585 9.1926 -0.5922 H 0 0 0 0 0 0 2.4242 7.6847 0.0687 H 0 0 0 0 0 0 4.4686 4.3827 -1.8334 H 0 0 0 0 0 0 6.2883 5.8920 -2.4949 H 0 0 0 0 0 0 1.6594 5.4654 0.2895 H 0 0 0 0 0 0 3.3532 1.3035 -0.7842 H 0 0 0 0 0 0 4.0595 1.3288 0.8250 H 0 0 0 0 0 0 2.4978 -0.5550 1.4192 H 0 0 0 0 0 0 -0.3336 0.4323 0.8696 H 0 0 0 0 0 0 -0.2853 3.2375 1.3798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00392685 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 6.92441 > 6.31775e-05 > 1 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC00392685-212 $$$$ ZINC00404204 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.7516 7.5173 -0.3236 C 0 0 0 0 0 0 1.1156 6.0392 -0.3527 C 0 0 0 0 0 0 2.2728 5.7115 -0.5986 O 0 0 0 0 0 0 0.1065 5.1833 -0.1165 N 0 0 0 0 0 0 0.1273 3.7603 -0.0675 C 0 0 0 0 0 0 1.2996 3.0070 0.1661 C 0 0 0 0 0 0 1.2318 1.6050 0.2244 C 0 0 0 0 0 0 0.0007 0.9448 0.0589 C 0 0 0 0 0 0 -1.1950 1.6703 -0.1666 C 0 0 0 0 0 0 -1.1038 3.0852 -0.2220 C 0 0 0 0 0 0 -2.3902 1.0302 -0.3233 N 0 0 0 0 0 0 -2.5629 -0.4239 -0.2411 C 0 0 0 0 0 0 -2.6063 -0.9214 1.2140 C 0 0 0 0 0 0 -3.8791 -0.6632 1.7748 O 0 0 0 0 0 0 -3.6615 1.7055 -0.6029 C 0 0 0 0 0 0 -3.7961 2.0933 -2.0855 C 0 0 0 0 0 0 -4.1780 0.9635 -2.8453 O 0 0 0 0 0 0 0.3315 7.7909 0.6442 H 0 0 0 0 0 0 1.6388 8.1287 -0.4925 H 0 0 0 0 0 0 0.0270 7.7492 -1.1039 H 0 0 0 0 0 0 -0.7983 5.6090 0.0003 H 0 0 0 0 0 0 2.2590 3.4817 0.3108 H 0 0 0 0 0 0 2.1308 1.0328 0.3995 H 0 0 0 0 0 0 0.0061 -0.1317 0.1141 H 0 0 0 0 0 0 -1.9849 3.6806 -0.3934 H 0 0 0 0 0 0 -3.4629 -0.7453 -0.7691 H 0 0 0 0 0 0 -1.7514 -0.9118 -0.7805 H 0 0 0 0 0 0 -2.4372 -1.9985 1.2382 H 0 0 0 0 0 0 -1.8252 -0.4600 1.8193 H 0 0 0 0 0 0 -3.8504 -0.8628 2.6974 H 0 0 0 0 0 0 -4.5106 1.0882 -0.3023 H 0 0 0 0 0 0 -3.7433 2.5906 0.0270 H 0 0 0 0 0 0 -4.5696 2.8538 -2.1988 H 0 0 0 0 0 0 -2.8693 2.5163 -2.4750 H 0 0 0 0 0 0 -4.0742 1.1635 -3.7625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 M END > ZINC00404204 > 9.13346 > 8.85088e-05 > 1 > ZINC00404204-213 $$$$ ZINC00415935 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.4591 -3.6000 -0.2164 C 0 0 0 0 0 0 -1.6282 -2.8104 -0.2093 C 0 0 0 0 0 0 -1.9036 -1.9576 -1.2981 C 0 0 0 0 0 0 -1.0383 -1.9121 -2.4111 C 0 0 0 0 0 0 0.1309 -2.7013 -2.4193 C 0 0 0 0 0 0 0.4177 -3.5335 -1.3186 C 0 0 0 0 0 0 1.9025 -4.5340 -1.3454 S 0 0 0 0 0 0 3.0745 -3.6584 -1.4644 O 0 0 0 0 0 0 1.8049 -5.5456 -0.2857 O 0 0 0 0 0 0 1.7656 -5.3740 -2.8156 N 0 0 0 0 0 0 -3.3892 -0.9538 -1.2793 S 0 0 0 0 0 0 -4.4041 -1.6620 -0.4856 O 0 0 0 0 0 0 -3.6745 -0.5290 -2.6576 O 0 0 0 0 0 0 -2.9306 0.4624 -0.3864 N 0 0 0 0 0 0 -2.3474 1.6350 -1.0572 C 0 0 0 0 0 0 -0.8460 1.4878 -1.3620 C 0 0 0 0 0 0 0.0443 0.9480 -0.2251 C 0 0 0 0 0 0 -0.4393 1.2516 1.2031 C 0 0 0 0 0 0 -1.5186 0.2661 1.6866 C 0 0 0 0 0 0 -2.9204 0.4782 1.0869 C 0 0 0 0 0 0 -0.2307 -4.2526 0.6143 H 0 0 0 0 0 0 -2.3156 -2.8471 0.6238 H 0 0 0 0 0 0 -1.2761 -1.2705 -3.2474 H 0 0 0 0 0 0 0.8122 -2.6754 -3.2579 H 0 0 0 0 0 0 2.6782 -5.7635 -3.0422 H 0 0 0 0 0 0 1.0800 -6.1176 -2.7033 H 0 0 0 0 0 0 -2.5135 2.5206 -0.4430 H 0 0 0 0 0 0 -2.8928 1.8232 -1.9833 H 0 0 0 0 0 0 -0.4774 2.4732 -1.6505 H 0 0 0 0 0 0 -0.7086 0.8697 -2.2483 H 0 0 0 0 0 0 0.1663 -0.1292 -0.3372 H 0 0 0 0 0 0 1.0462 1.3586 -0.3572 H 0 0 0 0 0 0 0.4167 1.1584 1.8727 H 0 0 0 0 0 0 -0.7761 2.2846 1.2963 H 0 0 0 0 0 0 -1.6067 0.3607 2.7698 H 0 0 0 0 0 0 -1.1850 -0.7563 1.5192 H 0 0 0 0 0 0 -3.3333 1.4260 1.4339 H 0 0 0 0 0 0 -3.5995 -0.2880 1.4632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC00415935 > -16.2341 > 0.000124545 > 1 > ZINC00415935-214 $$$$ ZINC00419458 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.8162 1.9276 -0.0061 C 0 0 0 0 0 0 1.3284 1.9829 0.0014 C 0 0 0 0 0 0 0.3578 1.0222 0.0004 C 0 0 0 0 0 0 -0.8458 1.7806 0.0107 C 0 0 0 0 0 0 -0.6274 3.0808 0.0174 N 0 0 0 0 0 0 0.7652 3.2205 0.0115 O 0 0 0 0 0 0 -2.1647 1.2791 0.0141 N 0 0 0 0 0 0 -2.5850 0.0054 0.0086 C 0 0 0 0 0 0 -1.8433 -0.9765 -0.0008 O 0 0 0 0 0 0 -4.1011 -0.1860 0.0148 C 0 0 0 0 0 0 -4.5231 -1.6706 0.0084 C 0 0 0 0 0 0 -6.0391 -1.8620 0.0145 C 0 0 0 0 0 0 -6.7808 -0.8801 0.0240 O 0 0 0 0 0 0 -6.4594 -3.1356 0.0090 N 0 0 0 0 0 0 -7.7783 -3.6371 0.0123 C 0 0 0 0 0 0 -8.9819 -2.8787 0.0226 C 0 0 0 0 0 0 -9.9525 -3.8395 0.0215 C 0 0 0 0 0 0 -9.3893 -5.0771 0.0114 O 0 0 0 0 0 0 -7.9967 -4.9373 0.0056 N 0 0 0 0 0 0 -11.4403 -3.7841 0.0290 C 0 0 0 0 0 0 3.2147 2.4310 -0.8868 H 0 0 0 0 0 0 3.2231 2.4186 0.8778 H 0 0 0 0 0 0 3.1689 0.8965 -0.0150 H 0 0 0 0 0 0 0.4870 -0.0499 -0.0066 H 0 0 0 0 0 0 -2.8754 1.9920 0.0218 H 0 0 0 0 0 0 -4.5102 0.3100 0.8963 H 0 0 0 0 0 0 -4.5186 0.3199 -0.8572 H 0 0 0 0 0 0 -4.1139 -2.1665 -0.8732 H 0 0 0 0 0 0 -4.1055 -2.1764 0.8803 H 0 0 0 0 0 0 -5.7487 -3.8485 0.0013 H 0 0 0 0 0 0 -9.1111 -1.8067 0.0297 H 0 0 0 0 0 0 -11.8472 -4.2752 -0.8548 H 0 0 0 0 0 0 -11.8388 -4.2875 0.9097 H 0 0 0 0 0 0 -11.7930 -2.7530 0.0380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00419458 > -59.1116 > 8.76779e-05 > 1 > ZINC00419458-215 $$$$ ZINC00420169 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.8649 0.0440 -5.4969 C 0 0 0 0 0 0 -2.3383 0.4285 -4.2259 C 0 0 0 0 0 0 -2.5851 1.7876 -3.9569 C 0 0 0 0 0 0 -2.3509 2.7661 -4.9417 C 0 0 0 0 0 0 -1.8798 2.3794 -6.2135 C 0 0 0 0 0 0 -1.6457 1.0125 -6.5035 C 0 0 0 0 0 0 -1.1240 0.5820 -7.8450 C 0 0 0 0 0 0 -0.3705 -0.3843 -7.9556 O 0 0 0 0 0 0 -1.5810 1.2728 -8.8980 N 0 0 0 0 0 0 -1.1743 0.9492 -10.1918 N 0 0 0 0 0 0 -3.1519 2.2746 -2.3291 S 0 0 0 0 0 0 -4.4756 1.6834 -2.0956 O 0 0 0 0 0 0 -2.9249 3.7176 -2.1648 O 0 0 0 0 0 0 -2.0614 1.4669 -1.2891 N 0 0 1 0 0 0 -0.6878 1.9506 -1.2160 C 0 0 0 0 0 0 0.0018 1.2626 -0.0357 C 0 0 1 0 0 0 0.0643 0.1851 -0.2036 H 0 0 0 0 0 0 1.3798 1.8192 0.3146 C 0 0 0 0 0 0 1.4948 1.5801 1.8152 C 0 0 0 0 0 0 0.0895 1.1460 2.2412 C 0 0 0 0 0 0 -0.7435 1.5008 1.1474 O 0 0 0 0 0 0 -1.6691 -0.9999 -5.7021 H 0 0 0 0 0 0 -2.5120 -0.3059 -3.4524 H 0 0 0 0 0 0 -2.5288 3.8070 -4.7114 H 0 0 0 0 0 0 -1.6867 3.1430 -6.9533 H 0 0 0 0 0 0 -2.2349 2.0301 -8.7664 H 0 0 0 0 0 0 -0.2717 0.4768 -10.1223 H 0 0 0 0 0 0 -1.8285 0.2750 -10.5857 H 0 0 0 0 0 0 -2.4540 1.4378 -0.3469 H 0 0 0 0 0 0 -0.6950 3.0318 -1.0672 H 0 0 0 0 0 0 -0.1695 1.7485 -2.1537 H 0 0 0 0 0 0 2.1772 1.3411 -0.2551 H 0 0 0 0 0 0 1.4204 2.8907 0.1145 H 0 0 0 0 0 0 2.2287 0.8092 2.0525 H 0 0 0 0 0 0 1.7944 2.4959 2.3260 H 0 0 0 0 0 0 0.0482 0.0655 2.3881 H 0 0 0 0 0 0 -0.2388 1.6268 3.1632 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00420169 > 16_R_21_15_18_17 > 1.83608 > 0.000165441 > 1 > 14_R_11_15_29 > 16_R_21_15_18_17 > 14_R_11_15_29 > 16_R_21_15_18_17 > ZINC00420169-216 $$$$ ZINC00420170 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.4511 1.7021 -0.8576 C 0 0 0 0 0 0 -0.5990 0.8880 -0.3857 C 0 0 0 0 0 0 -0.3563 -0.4687 -0.0989 C 0 0 0 0 0 0 0.9294 -1.0169 -0.2672 C 0 0 0 0 0 0 1.9776 -0.2019 -0.7404 C 0 0 0 0 0 0 1.7490 1.1625 -1.0321 C 0 0 0 0 0 0 2.8706 2.0025 -1.5714 C 0 0 0 0 0 0 3.7354 1.5170 -2.2996 O 0 0 0 0 0 0 2.8932 3.2780 -1.1626 N 0 0 0 0 0 0 3.8974 4.1447 -1.5919 N 0 0 0 0 0 0 -1.7062 -1.5061 0.4610 S 0 0 0 0 0 0 -1.1551 -2.7410 1.0382 O 0 0 0 0 0 0 -2.6518 -0.6712 1.2142 O 0 0 0 0 0 0 -2.4896 -1.9369 -0.9990 N 0 0 2 0 0 0 -1.7863 -2.8060 -1.9383 C 0 0 0 0 0 0 -1.6812 -2.0876 -3.2890 C 0 0 2 0 0 0 -2.6662 -2.0246 -3.7550 H 0 0 0 0 0 0 -0.6983 -2.7233 -4.2712 C 0 0 0 0 0 0 -0.2420 -1.5240 -5.0730 C 0 0 0 0 0 0 -0.1649 -0.4490 -3.9956 C 0 0 0 0 0 0 -1.2248 -0.7496 -3.0918 O 0 0 0 0 0 0 0.2426 2.7336 -1.1027 H 0 0 0 0 0 0 -1.5944 1.2881 -0.2563 H 0 0 0 0 0 0 1.1003 -2.0599 -0.0429 H 0 0 0 0 0 0 2.9620 -0.6259 -0.8858 H 0 0 0 0 0 0 2.1868 3.6232 -0.5297 H 0 0 0 0 0 0 4.6612 4.1271 -0.9182 H 0 0 0 0 0 0 4.2692 3.7761 -2.4686 H 0 0 0 0 0 0 -2.8017 -1.0860 -1.4654 H 0 0 0 0 0 0 -0.7953 -3.0448 -1.5508 H 0 0 0 0 0 0 -2.3240 -3.7496 -2.0349 H 0 0 0 0 0 0 0.1525 -3.1571 -3.7436 H 0 0 0 0 0 0 -1.1533 -3.5027 -4.8831 H 0 0 0 0 0 0 0.7080 -1.6819 -5.5846 H 0 0 0 0 0 0 -0.9937 -1.2572 -5.8172 H 0 0 0 0 0 0 0.7831 -0.5164 -3.4604 H 0 0 0 0 0 0 -0.2539 0.5602 -4.3984 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00420170 > 16_S_21_15_18_17 > -1.43155 > 7.34089e-05 > 1 > 14_S_11_15_29 > 16_S_21_15_18_17 > 14_S_11_15_29 > 16_S_21_15_18_17 > ZINC00420170-217 $$$$ ZINC00420809 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5187 -0.7194 -0.2911 C 0 0 0 0 0 0 -3.7455 -1.3912 -0.1130 C 0 0 0 0 0 0 -4.9434 -0.6538 -0.0465 C 0 0 0 0 0 0 -4.9237 0.7506 -0.1387 C 0 0 0 0 0 0 -3.6966 1.4202 -0.3192 C 0 0 0 0 0 0 -2.4857 0.6935 -0.3859 C 0 0 0 0 0 0 -1.1922 1.4281 -0.5982 C 0 0 0 0 0 0 -1.1513 2.4677 -1.2545 O 0 0 0 0 0 0 -0.1204 0.9154 0.0208 N 0 0 0 0 0 0 1.1281 1.5247 -0.0973 N 0 0 0 0 0 0 -6.5030 -1.5092 0.1750 S 0 0 0 0 0 0 -6.2285 -2.8157 0.7907 O 0 0 0 0 0 0 -7.4587 -0.5765 0.7893 O 0 0 0 0 0 0 -7.0504 -1.8110 -1.4376 N 0 0 0 0 0 0 -7.5824 -0.6956 -2.2403 C 0 0 0 0 0 0 -6.5388 -0.1985 -3.2585 C 0 0 0 0 0 0 -6.0599 -1.2848 -4.0413 O 0 0 0 0 0 0 -5.4138 -2.2724 -3.2485 C 0 0 0 0 0 0 -6.4060 -2.8699 -2.2336 C 0 0 0 0 0 0 -1.6103 -1.3001 -0.3657 H 0 0 0 0 0 0 -3.7791 -2.4685 -0.0341 H 0 0 0 0 0 0 -5.8497 1.3041 -0.0761 H 0 0 0 0 0 0 -3.6820 2.4987 -0.4038 H 0 0 0 0 0 0 -0.2067 0.0863 0.5896 H 0 0 0 0 0 0 1.1312 2.0559 -0.9694 H 0 0 0 0 0 0 1.2401 2.1999 0.6572 H 0 0 0 0 0 0 -8.4681 -1.0456 -2.7712 H 0 0 0 0 0 0 -7.9132 0.1188 -1.5949 H 0 0 0 0 0 0 -5.7043 0.2981 -2.7637 H 0 0 0 0 0 0 -6.9901 0.5398 -3.9218 H 0 0 0 0 0 0 -4.5465 -1.8397 -2.7500 H 0 0 0 0 0 0 -5.0364 -3.0571 -3.9046 H 0 0 0 0 0 0 -5.9096 -3.5913 -1.5839 H 0 0 0 0 0 0 -7.1820 -3.4201 -2.7667 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00420809 > 6.62691 > 5.54443e-05 > 1 > ZINC00420809-218 $$$$ ZINC00420810 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -8.8524 -2.9039 -4.8371 C 0 0 0 0 0 0 -7.9422 -2.3808 -3.7159 C 0 0 0 0 0 0 -7.4483 -3.5149 -2.8067 C 0 0 0 0 0 0 -6.5233 -2.9908 -1.6956 C 0 0 0 0 0 0 -7.1578 -1.9007 -0.9293 N 0 0 0 0 0 0 -7.7359 -0.8047 -1.7313 C 0 0 0 0 0 0 -8.6553 -1.3396 -2.8419 C 0 0 0 0 0 0 -6.5098 -1.5165 0.6303 S 0 0 0 0 0 0 -6.1839 -2.7857 1.2974 O 0 0 0 0 0 0 -7.4169 -0.5450 1.2584 O 0 0 0 0 0 0 -4.9778 -0.6813 0.2213 C 0 0 0 0 0 0 -4.9800 0.7069 -0.0108 C 0 0 0 0 0 0 -3.7761 1.3597 -0.3451 C 0 0 0 0 0 0 -2.5664 0.6330 -0.4326 C 0 0 0 0 0 0 -2.5792 -0.7652 -0.2056 C 0 0 0 0 0 0 -3.7831 -1.4204 0.1260 C 0 0 0 0 0 0 -1.2987 1.3469 -0.8075 C 0 0 0 0 0 0 -1.3138 2.3165 -1.5644 O 0 0 0 0 0 0 -0.1812 0.9002 -0.2189 N 0 0 0 0 0 0 1.0500 1.4985 -0.4837 N 0 0 0 0 0 0 -9.7414 -3.3906 -4.4340 H 0 0 0 0 0 0 -9.1839 -2.0926 -5.4860 H 0 0 0 0 0 0 -8.3309 -3.6301 -5.4614 H 0 0 0 0 0 0 -7.0756 -1.9073 -4.1800 H 0 0 0 0 0 0 -6.9197 -4.2661 -3.3948 H 0 0 0 0 0 0 -8.3000 -4.0250 -2.3536 H 0 0 0 0 0 0 -5.5858 -2.6291 -2.1193 H 0 0 0 0 0 0 -6.2691 -3.8107 -1.0222 H 0 0 0 0 0 0 -8.3054 -0.1379 -1.0823 H 0 0 0 0 0 0 -6.9273 -0.2116 -2.1600 H 0 0 0 0 0 0 -9.0047 -0.5082 -3.4553 H 0 0 0 0 0 0 -9.5451 -1.7808 -2.3896 H 0 0 0 0 0 0 -5.9055 1.2594 0.0664 H 0 0 0 0 0 0 -3.7787 2.4251 -0.5329 H 0 0 0 0 0 0 -1.6741 -1.3487 -0.2956 H 0 0 0 0 0 0 -3.8023 -2.4863 0.3035 H 0 0 0 0 0 0 -0.2202 0.1308 0.4331 H 0 0 0 0 0 0 0.9831 1.9511 -1.3966 H 0 0 0 0 0 0 1.2130 2.2372 0.1985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC00420810 > 11.8134 > 8.32386e-05 > 1 > ZINC00420810-219 $$$$ ZINC00437141 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.8068 5.1277 1.8512 C 0 0 0 0 0 0 4.5314 4.0375 0.9837 O 0 0 0 0 0 0 3.2940 3.4387 1.0621 C 0 0 0 0 0 0 3.0439 2.3756 0.1726 C 0 0 0 0 0 0 1.8067 1.7029 0.1794 C 0 0 0 0 0 0 0.7903 2.0925 1.0745 C 0 0 0 0 0 0 1.0400 3.1474 1.9807 C 0 0 0 0 0 0 2.2785 3.8190 1.9738 C 0 0 0 0 0 0 -0.4959 1.3707 1.0636 C 0 0 0 0 0 0 -1.6666 1.9107 1.0282 N 0 0 0 0 0 0 -1.7866 3.2536 0.8753 N 0 0 0 0 0 0 -2.9606 3.8993 0.8076 C 0 0 0 0 0 0 -4.0555 3.3429 0.8860 O 0 0 0 0 0 0 -2.9073 5.4051 0.5864 C 0 0 0 0 0 0 -2.7373 5.6916 -0.8223 N 0 0 0 0 0 0 -3.5142 5.4382 -1.8828 C 0 0 0 0 0 0 -2.9719 5.8911 -2.9977 N 0 0 0 0 0 0 -1.7808 6.4535 -2.5692 N 0 0 0 0 0 0 -1.6369 6.3396 -1.2782 N 0 0 0 0 0 0 -4.7228 4.7768 -1.7826 N 0 0 0 0 0 0 4.1150 5.9546 1.6850 H 0 0 0 0 0 0 4.7645 4.8245 2.8982 H 0 0 0 0 0 0 5.8136 5.4968 1.6561 H 0 0 0 0 0 0 3.8135 2.0747 -0.5236 H 0 0 0 0 0 0 1.6410 0.8921 -0.5159 H 0 0 0 0 0 0 0.2857 3.4366 2.6989 H 0 0 0 0 0 0 2.4286 4.6182 2.6835 H 0 0 0 0 0 0 -0.4452 0.2812 1.0757 H 0 0 0 0 0 0 -0.9177 3.7564 0.7580 H 0 0 0 0 0 0 -3.8381 5.8626 0.9220 H 0 0 0 0 0 0 -2.0944 5.8517 1.1593 H 0 0 0 0 0 0 -4.9275 4.2327 -0.9507 H 0 0 0 0 0 0 -5.1714 4.4797 -2.6347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00437141 > -12.9463 > 6.40333e-05 > 1 > ZINC00437141-220 $$$$ ZINC00437142 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.2623 8.4047 -0.2723 C 0 0 0 0 0 0 0.9733 7.5395 0.6010 O 0 0 0 0 0 0 0.8159 6.1809 0.4394 C 0 0 0 0 0 0 1.5277 5.3475 1.3237 C 0 0 0 0 0 0 1.4285 3.9454 1.2338 C 0 0 0 0 0 0 0.6106 3.3489 0.2514 C 0 0 0 0 0 0 -0.1059 4.1810 -0.6386 C 0 0 0 0 0 0 -0.0059 5.5834 -0.5475 C 0 0 0 0 0 0 0.5246 1.8817 0.1784 C 0 0 0 0 0 0 -0.2032 1.2817 -0.6950 N 0 0 0 0 0 0 -0.2112 -0.0716 -0.6765 N 0 0 0 0 0 0 -0.9639 -0.8217 -1.4966 C 0 0 0 0 0 0 -1.7319 -0.3567 -2.3389 O 0 0 0 0 0 0 -0.8723 -2.3330 -1.3313 C 0 0 0 0 0 0 -1.7674 -2.7702 -0.2808 N 0 0 0 0 0 0 -3.1006 -2.7202 -0.1683 C 0 0 0 0 0 0 -3.5094 -3.2514 0.9688 N 0 0 0 0 0 0 -2.3308 -3.6440 1.5811 N 0 0 0 0 0 0 -1.2932 -3.3620 0.8434 N 0 0 0 0 0 0 -3.9120 -2.1667 -1.1395 N 0 0 0 0 0 0 0.5555 8.2510 -1.3117 H 0 0 0 0 0 0 -0.8160 8.2700 -0.1764 H 0 0 0 0 0 0 0.4887 9.4397 -0.0162 H 0 0 0 0 0 0 2.1570 5.7932 2.0803 H 0 0 0 0 0 0 1.9869 3.3341 1.9278 H 0 0 0 0 0 0 -0.7401 3.7483 -1.3999 H 0 0 0 0 0 0 -0.5718 6.1772 -1.2486 H 0 0 0 0 0 0 1.1054 1.3043 0.8998 H 0 0 0 0 0 0 0.3733 -0.5088 0.0211 H 0 0 0 0 0 0 -1.1631 -2.8251 -2.2596 H 0 0 0 0 0 0 0.1492 -2.6377 -1.1029 H 0 0 0 0 0 0 -3.5059 -1.5404 -1.8273 H 0 0 0 0 0 0 -4.8819 -2.0141 -0.9123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00437142 > -17.908 > 0.000111855 > 1 > ZINC00437142-221 $$$$ ZINC00437802 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.0530 0.7481 0.4290 C 0 0 0 0 0 0 0.9759 1.7485 0.0453 C 0 0 0 0 0 0 -0.3649 1.3033 0.0277 C 0 0 0 0 0 0 -1.4127 2.1808 -0.3109 C 0 0 0 0 0 0 -1.1366 3.5298 -0.6203 C 0 0 0 0 0 0 0.1987 3.9781 -0.6049 C 0 0 0 0 0 0 1.2579 3.1027 -0.2908 C 0 0 0 0 0 0 2.9212 3.8224 -0.3449 S 0 0 0 0 0 0 2.8053 5.2516 -0.0206 O 0 0 0 0 0 0 3.8675 2.9800 0.4005 O 0 0 0 0 0 0 3.3702 3.7335 -2.0155 N 0 0 0 0 0 0 3.8225 2.4525 -2.5800 C 0 0 0 0 0 0 2.6855 1.7710 -3.3602 C 0 0 0 0 0 0 2.1980 2.6549 -4.3618 O 0 0 0 0 0 0 1.6410 3.8406 -3.8058 C 0 0 0 0 0 0 2.7024 4.6119 -2.9938 C 0 0 0 0 0 0 -2.2265 4.4767 -1.0178 C 0 0 0 0 0 0 -2.0422 5.3612 -1.8442 O 0 0 0 0 0 0 -3.3810 4.3439 -0.3792 N 0 0 0 0 0 0 2.8245 0.6867 -0.3362 H 0 0 0 0 0 0 2.5190 1.0334 1.3728 H 0 0 0 0 0 0 1.6426 -0.2536 0.5571 H 0 0 0 0 0 0 -0.5995 0.2760 0.2685 H 0 0 0 0 0 0 -2.4255 1.8058 -0.3443 H 0 0 0 0 0 0 0.4189 5.0072 -0.8528 H 0 0 0 0 0 0 4.6565 2.6483 -3.2545 H 0 0 0 0 0 0 4.2131 1.8028 -1.7976 H 0 0 0 0 0 0 1.8742 1.4674 -2.6979 H 0 0 0 0 0 0 3.0548 0.8650 -3.8410 H 0 0 0 0 0 0 0.7762 3.5847 -3.1951 H 0 0 0 0 0 0 1.2683 4.4671 -4.6164 H 0 0 0 0 0 0 2.2593 5.4753 -2.4963 H 0 0 0 0 0 0 3.4591 5.0057 -3.6728 H 0 0 0 0 0 0 -3.4796 3.6524 0.3442 H 0 0 0 0 0 0 -4.1191 4.9906 -0.6052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00437802 > -22.8445 > 0.000110261 > 1 > ZINC00437802-222 $$$$ ZINC00439427 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.3861 -0.3400 -0.4883 C 0 0 0 0 0 0 -1.0851 -0.9102 -0.5307 O 0 0 0 0 0 0 -0.0029 -0.0723 -0.3473 C 0 0 0 0 0 0 -0.0884 1.3375 -0.2630 C 0 0 0 0 0 0 1.0710 2.1225 -0.0670 C 0 0 0 0 0 0 2.3226 1.4789 0.0376 C 0 0 0 0 0 0 2.4341 0.0700 -0.0542 C 0 0 0 0 0 0 1.2591 -0.6868 -0.2455 C 0 0 0 0 0 0 1.3111 -2.0454 -0.3362 O 0 0 0 0 0 0 3.6279 -0.6165 0.0371 O 0 0 0 0 0 0 4.8240 0.1249 0.2180 C 0 0 0 0 0 0 1.0377 3.5923 0.0729 C 0 0 0 0 0 0 0.0417 4.3740 0.5503 C 0 0 0 0 0 0 -1.1825 3.8457 1.0605 C 0 0 0 0 0 0 -2.2008 3.4661 1.4638 N 0 0 0 0 0 0 0.2216 5.8273 0.5665 C 0 0 0 0 0 0 1.2197 6.4197 0.1700 O 0 0 0 0 0 0 -0.7924 6.5414 1.0548 N 0 0 0 0 0 0 -2.5633 0.1868 0.4508 H 0 0 0 0 0 0 -2.5479 0.3442 -1.3222 H 0 0 0 0 0 0 -3.1298 -1.1331 -0.5656 H 0 0 0 0 0 0 -1.0444 1.8197 -0.3754 H 0 0 0 0 0 0 3.1981 2.0896 0.1949 H 0 0 0 0 0 0 0.4306 -2.3684 -0.4613 H 0 0 0 0 0 0 4.9985 0.8097 -0.6129 H 0 0 0 0 0 0 4.8083 0.6849 1.1539 H 0 0 0 0 0 0 5.6685 -0.5628 0.2603 H 0 0 0 0 0 0 1.9345 4.0862 -0.2777 H 0 0 0 0 0 0 -1.6430 6.1212 1.4009 H 0 0 0 0 0 0 -0.6747 7.5434 1.0695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00439427 > -1.88689 > 4.46406e-05 > 1 > ZINC00439427-223 $$$$ ZINC00441390 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 5.0110 1.5783 -0.3555 C 0 0 0 0 0 0 3.6223 2.2228 -0.4957 C 0 0 0 0 0 0 3.2281 2.3287 -1.9808 C 0 0 0 0 0 0 2.5742 1.4608 0.3489 C 0 0 0 0 0 0 1.2280 2.1843 0.4671 C 0 0 0 0 0 0 1.1980 3.3380 0.8885 O 0 0 0 0 0 0 0.1452 1.4889 0.0777 N 0 0 0 0 0 0 -1.2178 1.8904 0.0727 C 0 0 0 0 0 0 -2.0917 1.2106 -0.8049 C 0 0 0 0 0 0 -3.4599 1.5450 -0.8498 C 0 0 0 0 0 0 -3.9599 2.5532 -0.0060 C 0 0 0 0 0 0 -3.1052 3.2300 0.8838 C 0 0 0 0 0 0 -1.7366 2.8963 0.9265 C 0 0 0 0 0 0 -5.6991 2.9711 -0.0855 S 0 0 0 0 0 0 -6.4954 1.7400 -0.1632 O 0 0 0 0 0 0 -5.9861 4.0082 0.9137 O 0 0 0 0 0 0 -5.8265 3.7297 -1.5996 N 0 0 0 0 0 0 5.0175 0.5548 -0.7315 H 0 0 0 0 0 0 5.7637 2.1402 -0.9099 H 0 0 0 0 0 0 5.3306 1.5522 0.6870 H 0 0 0 0 0 0 3.6984 3.2388 -0.1025 H 0 0 0 0 0 0 3.1189 1.3448 -2.4377 H 0 0 0 0 0 0 2.2870 2.8646 -2.1100 H 0 0 0 0 0 0 3.9837 2.8739 -2.5477 H 0 0 0 0 0 0 2.9493 1.3368 1.3656 H 0 0 0 0 0 0 2.4346 0.4545 -0.0472 H 0 0 0 0 0 0 0.3383 0.5851 -0.3222 H 0 0 0 0 0 0 -1.7219 0.4334 -1.4579 H 0 0 0 0 0 0 -4.1352 1.0364 -1.5228 H 0 0 0 0 0 0 -3.5007 3.9978 1.5329 H 0 0 0 0 0 0 -1.1036 3.4202 1.6279 H 0 0 0 0 0 0 -6.8139 3.7934 -1.8367 H 0 0 0 0 0 0 -5.4160 4.6582 -1.5315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00441390 > -15.9397 > 9.10604e-05 > 1 > ZINC00441390-224 $$$$ ZINC00442329 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 4.4661 0.5200 -1.3118 C 0 0 0 0 0 0 3.4074 1.5894 -1.5966 C 0 0 0 0 0 0 2.1974 1.2374 -0.9460 O 0 0 0 0 0 0 1.1358 2.0425 -1.0648 C 0 0 0 0 0 0 1.1265 3.0869 -1.7130 O 0 0 0 0 0 0 0.0972 1.4755 -0.3463 N 0 0 0 0 0 0 -1.2316 1.9458 -0.1789 C 0 0 0 0 0 0 -1.6531 3.2523 -0.5320 C 0 0 0 0 0 0 -2.9900 3.6473 -0.3257 C 0 0 0 0 0 0 -3.9070 2.7426 0.2407 C 0 0 0 0 0 0 -3.4992 1.4451 0.6005 C 0 0 0 0 0 0 -2.1627 1.0505 0.3929 C 0 0 0 0 0 0 -5.6127 3.2304 0.5086 S 0 0 0 0 0 0 -5.8472 4.5465 -0.1034 O 0 0 0 0 0 0 -6.4861 2.0946 0.1782 O 0 0 0 0 0 0 -5.7275 3.4257 2.2050 N 0 0 0 0 0 0 -4.9220 4.2551 2.9768 C 0 0 0 0 0 0 -3.8518 4.7117 2.5880 O 0 0 0 0 0 0 -5.4587 4.5735 4.3653 C 0 0 0 0 0 0 4.6583 0.4338 -0.2422 H 0 0 0 0 0 0 4.1457 -0.4559 -1.6771 H 0 0 0 0 0 0 5.4076 0.7679 -1.8019 H 0 0 0 0 0 0 3.2380 1.6752 -2.6711 H 0 0 0 0 0 0 3.7493 2.5624 -1.2402 H 0 0 0 0 0 0 0.3355 0.5912 0.0719 H 0 0 0 0 0 0 -0.9725 3.9759 -0.9541 H 0 0 0 0 0 0 -3.3131 4.6445 -0.5870 H 0 0 0 0 0 0 -4.2173 0.7615 1.0286 H 0 0 0 0 0 0 -1.8615 0.0513 0.6717 H 0 0 0 0 0 0 -6.6376 3.1202 2.5335 H 0 0 0 0 0 0 -5.6076 3.6592 4.9392 H 0 0 0 0 0 0 -4.7526 5.2045 4.9058 H 0 0 0 0 0 0 -6.4062 5.1074 4.2945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00442329 > -47.1286 > 0.00013779 > 1 > ZINC00442329-225 $$$$ ZINC00446156 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.4447 -1.0365 3.4804 C 0 0 0 0 0 0 0.2454 -1.2659 4.1859 C 0 0 0 0 0 0 -1.0072 -1.1271 3.5386 C 0 0 0 0 0 0 -1.0385 -0.7828 2.1686 C 0 0 0 0 0 0 0.1603 -0.5383 1.4728 C 0 0 0 0 0 0 1.4033 -0.6694 2.1212 C 0 0 0 0 0 0 0.1062 -0.0720 -0.2578 S 0 0 0 0 0 0 -1.1188 -0.6258 -0.8513 O 0 0 0 0 0 0 1.4212 -0.3513 -0.8531 O 0 0 0 0 0 0 -0.0781 1.6476 -0.2215 N 0 0 0 0 0 0 -1.3863 2.2294 0.1279 C 0 0 0 0 0 0 -1.3986 2.7396 1.5818 C 0 0 0 0 0 0 -0.2986 3.6113 1.8128 O 0 0 0 0 0 0 0.9518 2.9645 1.6116 C 0 0 0 0 0 0 1.0721 2.4871 0.1530 C 0 0 0 0 0 0 -2.2968 -1.3809 4.2647 C 0 0 0 0 0 0 -3.2968 -1.7729 3.6659 O 0 0 0 0 0 0 -2.3052 -1.0803 5.5704 N 0 0 0 0 0 0 -3.4656 -1.2341 6.3281 N 0 0 0 0 0 0 2.3975 -1.1503 3.9783 H 0 0 0 0 0 0 0.3022 -1.5655 5.2229 H 0 0 0 0 0 0 -1.9809 -0.6975 1.6446 H 0 0 0 0 0 0 2.3155 -0.4957 1.5684 H 0 0 0 0 0 0 -1.5836 3.0612 -0.5489 H 0 0 0 0 0 0 -2.1855 1.5054 -0.0357 H 0 0 0 0 0 0 -1.3707 1.9156 2.2937 H 0 0 0 0 0 0 -2.3235 3.2834 1.7754 H 0 0 0 0 0 0 1.0590 2.1354 2.3112 H 0 0 0 0 0 0 1.7519 3.6695 1.8387 H 0 0 0 0 0 0 2.0075 1.9488 -0.0035 H 0 0 0 0 0 0 1.0997 3.3512 -0.5114 H 0 0 0 0 0 0 -1.4828 -0.6977 6.0124 H 0 0 0 0 0 0 -4.2625 -1.1180 5.7002 H 0 0 0 0 0 0 -3.5081 -2.1895 6.6788 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00446156 > 1.19309 > 0.000124945 > 1 > ZINC00446156-226 $$$$ ZINC00452154 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.8364 0.4010 -0.5592 C 0 0 0 0 0 0 -4.0239 -0.3518 -0.4874 C 0 0 0 0 0 0 -3.9848 -1.7528 -0.3122 C 0 0 0 0 0 0 -2.7259 -2.3835 -0.2032 C 0 0 0 0 0 0 -1.5365 -1.6335 -0.2722 C 0 0 0 0 0 0 -1.5774 -0.2367 -0.4607 C 0 0 0 0 0 0 -0.3332 0.4509 -0.5042 N 0 0 0 0 0 0 -0.0531 1.6860 -0.9533 C 0 0 0 0 0 0 -0.8786 2.4575 -1.4393 O 0 0 0 0 0 0 1.3575 1.9813 -0.8025 C 0 0 0 0 0 0 1.8504 3.1662 -1.2106 C 0 0 0 0 0 0 3.2605 3.4502 -1.0556 C 0 0 0 0 0 0 4.1029 2.7009 -0.5756 O 0 0 0 0 0 0 3.5913 4.6541 -1.4995 N 0 0 0 0 0 0 -5.1283 -2.4738 -0.2430 N 0 0 0 0 0 0 -5.2890 -3.8134 -0.8133 C 0 0 0 0 0 0 -5.9561 -4.7717 0.1907 C 0 0 0 0 0 0 -7.2042 -4.2315 0.6119 O 0 0 0 0 0 0 -7.0345 -2.9771 1.2643 C 0 0 0 0 0 0 -6.3842 -1.9583 0.3067 C 0 0 0 0 0 0 -2.9221 1.4693 -0.6863 H 0 0 0 0 0 0 -4.9661 0.1652 -0.5859 H 0 0 0 0 0 0 -2.6563 -3.4482 -0.0426 H 0 0 0 0 0 0 -0.5917 -2.1481 -0.1799 H 0 0 0 0 0 0 0.4650 -0.0771 -0.1928 H 0 0 0 0 0 0 2.0240 1.2529 -0.3610 H 0 0 0 0 0 0 1.1884 3.8987 -1.6524 H 0 0 0 0 0 0 2.8985 5.2683 -1.8936 H 0 0 0 0 0 0 4.5582 4.9272 -1.4264 H 0 0 0 0 0 0 -5.9154 -3.7326 -1.7028 H 0 0 0 0 0 0 -4.3424 -4.2307 -1.1546 H 0 0 0 0 0 0 -5.3084 -4.9446 1.0518 H 0 0 0 0 0 0 -6.1303 -5.7414 -0.2759 H 0 0 0 0 0 0 -6.4264 -3.1032 2.1616 H 0 0 0 0 0 0 -8.0086 -2.6135 1.5919 H 0 0 0 0 0 0 -6.2214 -1.0266 0.8491 H 0 0 0 0 0 0 -7.0651 -1.7330 -0.5152 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00452154 > -28.365 > 8.22085e-05 > 1 > ZINC00452154-227 $$$$ ZINC00453883 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2756 3.3452 -1.9886 C 0 0 0 0 0 0 1.2325 2.9820 -0.8656 C 0 0 0 0 0 0 2.5020 3.5952 -0.8335 C 0 0 0 0 0 0 3.4281 3.2656 0.1723 C 0 0 0 0 0 0 3.0931 2.3157 1.1537 C 0 0 0 0 0 0 1.8269 1.6960 1.1406 C 0 0 0 0 0 0 0.8863 2.0405 0.1388 C 0 0 0 0 0 0 -0.3625 1.3751 0.1365 N 0 0 0 0 0 0 -1.5448 1.9376 0.4318 C 0 0 0 0 0 0 -1.7259 3.1472 0.5601 O 0 0 0 0 0 0 -2.7138 0.9871 0.6490 C 0 0 0 0 0 0 -2.5904 0.3779 1.9563 N 0 0 0 0 0 0 -2.6362 0.9016 3.1873 C 0 0 0 0 0 0 -2.4482 -0.0215 4.1116 N 0 0 0 0 0 0 -2.2727 -1.1813 3.3752 N 0 0 0 0 0 0 -2.3538 -0.9500 2.0946 N 0 0 0 0 0 0 -2.8333 2.2491 3.4187 N 0 0 0 0 0 0 1.4861 0.6807 2.2203 C 0 0 0 0 0 0 -0.4722 4.0533 -1.6311 H 0 0 0 0 0 0 0.8036 3.8063 -2.8232 H 0 0 0 0 0 0 -0.2362 2.4618 -2.3698 H 0 0 0 0 0 0 2.7747 4.3214 -1.5854 H 0 0 0 0 0 0 4.3986 3.7401 0.1889 H 0 0 0 0 0 0 3.8148 2.0695 1.9190 H 0 0 0 0 0 0 -0.3209 0.3677 0.1569 H 0 0 0 0 0 0 -3.6567 1.5328 0.6062 H 0 0 0 0 0 0 -2.7384 0.2180 -0.1232 H 0 0 0 0 0 0 -2.7087 2.9188 2.6680 H 0 0 0 0 0 0 -2.7112 2.5960 4.3573 H 0 0 0 0 0 0 1.2767 -0.2946 1.7809 H 0 0 0 0 0 0 2.3073 0.5590 2.9270 H 0 0 0 0 0 0 0.6093 1.0020 2.7838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC00453883 > -29.6636 > 6.54587e-05 > 1 > ZINC00453883-228 $$$$ ZINC00457034 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.4816 2.0416 -4.7084 C 0 0 0 0 0 0 -0.5662 0.9800 -3.5580 S 0 0 0 0 0 0 0.5219 0.3306 -4.2957 O 0 0 0 0 0 0 -1.5320 0.2013 -2.7739 O 0 0 0 0 0 0 0.1613 2.1218 -2.5167 N 0 0 1 0 0 0 -0.4628 2.4729 -1.2389 C 0 0 0 0 0 0 -0.1167 1.4450 -0.1488 C 0 0 0 0 0 0 -0.7760 1.7855 1.1738 C 0 0 0 0 0 0 -0.0828 2.5478 2.1396 C 0 0 0 0 0 0 -0.7040 2.8676 3.3637 C 0 0 0 0 0 0 -2.0173 2.4278 3.6154 C 0 0 0 0 0 0 -2.7143 1.6642 2.6593 C 0 0 0 0 0 0 -2.0916 1.3444 1.4360 C 0 0 0 0 0 0 -2.7854 2.8297 5.1819 S 0 0 0 0 0 0 -2.7534 4.2836 5.3839 O 0 0 0 0 0 0 -4.0335 2.0663 5.3084 O 0 0 0 0 0 0 -1.7081 2.1578 6.3109 N 0 0 0 0 0 0 -0.7838 2.7053 -5.2134 H 0 0 0 0 0 0 -1.9771 1.4032 -5.4372 H 0 0 0 0 0 0 -2.2223 2.6123 -4.1538 H 0 0 0 0 0 0 1.1788 2.0580 -2.5295 H 0 0 0 0 0 0 -1.5439 2.5350 -1.3738 H 0 0 0 0 0 0 -0.1230 3.4647 -0.9396 H 0 0 0 0 0 0 -0.4325 0.4440 -0.4458 H 0 0 0 0 0 0 0.9635 1.3913 -0.0074 H 0 0 0 0 0 0 0.9239 2.8910 1.9477 H 0 0 0 0 0 0 -0.1885 3.4500 4.1138 H 0 0 0 0 0 0 -3.7209 1.3307 2.8673 H 0 0 0 0 0 0 -2.6269 0.7611 0.6991 H 0 0 0 0 0 0 -1.9362 2.5382 7.2266 H 0 0 0 0 0 0 -1.8243 1.1472 6.3053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00457034 > -78.3356 > 9.29091e-05 > 1 > 5_R_2_6_21 > 5_R_2_6_21 > ZINC00457034-229 $$$$ ZINC00457370 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 2.7010 3.9609 -2.2611 C 0 0 0 0 0 0 1.4438 3.1476 -1.9342 C 0 0 0 0 0 0 1.5005 2.5689 -0.2027 S 0 0 0 0 0 0 1.4335 3.7226 0.7028 O 0 0 0 0 0 0 2.5604 1.5623 -0.0744 O 0 0 0 0 0 0 0.0276 1.6988 -0.0202 N 0 0 0 0 0 0 -1.2487 2.1265 0.0122 C 0 0 0 0 0 0 -1.5957 3.4929 -0.0721 C 0 0 0 0 0 0 -2.9459 3.8895 -0.0377 C 0 0 0 0 0 0 -3.9728 2.9312 0.0835 C 0 0 0 0 0 0 -3.6258 1.5648 0.1678 C 0 0 0 0 0 0 -2.2757 1.1682 0.1335 C 0 0 0 0 0 0 -5.2491 3.3589 0.1160 N 0 0 0 0 0 0 -6.7220 2.4888 0.2985 S 0 0 0 0 0 0 -7.7819 3.4954 0.1702 O 0 0 0 0 0 0 -6.6550 1.3351 -0.6070 O 0 0 0 0 0 0 -6.6653 1.9101 2.0299 C 0 0 0 0 0 0 -7.9225 1.0968 2.3569 C 0 0 0 0 0 0 2.6895 4.3131 -3.2924 H 0 0 0 0 0 0 2.7818 4.8306 -1.6077 H 0 0 0 0 0 0 3.6000 3.3594 -2.1196 H 0 0 0 0 0 0 1.3659 2.2692 -2.5721 H 0 0 0 0 0 0 0.5458 3.7472 -2.0623 H 0 0 0 0 0 0 0.1811 0.7296 0.2087 H 0 0 0 0 0 0 -0.8395 4.2590 -0.1507 H 0 0 0 0 0 0 -3.1797 4.9423 -0.0984 H 0 0 0 0 0 0 -4.3821 0.7987 0.2464 H 0 0 0 0 0 0 -2.0419 0.1154 0.1942 H 0 0 0 0 0 0 -5.4027 4.3281 -0.1129 H 0 0 0 0 0 0 -5.7673 1.3105 2.1580 H 0 0 0 0 0 0 -6.5874 2.7885 2.6678 H 0 0 0 0 0 0 -8.8215 1.6983 2.2154 H 0 0 0 0 0 0 -8.0033 0.2271 1.7034 H 0 0 0 0 0 0 -7.9110 0.7446 3.3881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00457370 > -94.9441 > 0.000142478 > 1 > ZINC00457370-230 $$$$ ZINC00457835 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 1.5052 3.1519 -1.7496 C 0 0 0 0 0 0 1.4578 2.4281 -0.0819 S 0 0 0 0 0 0 1.3486 3.4984 0.9165 O 0 0 0 0 0 0 2.4895 1.3896 0.0152 O 0 0 0 0 0 0 -0.0365 1.5734 -0.0618 N 0 0 0 0 0 0 -1.3067 2.0204 -0.0587 C 0 0 0 0 0 0 -1.6298 3.3952 -0.0521 C 0 0 0 0 0 0 -2.9742 3.8122 -0.0531 C 0 0 0 0 0 0 -4.0195 2.8661 -0.0587 C 0 0 0 0 0 0 -3.6965 1.4913 -0.0653 C 0 0 0 0 0 0 -2.3520 1.0743 -0.0643 C 0 0 0 0 0 0 -5.2897 3.3131 -0.0556 N 0 0 0 0 0 0 -6.7840 2.4584 -0.0354 S 0 0 0 0 0 0 -7.8157 3.4969 -0.1325 O 0 0 0 0 0 0 -6.6749 1.3881 -1.0339 O 0 0 0 0 0 0 -6.8315 1.7346 1.6323 C 0 0 0 0 0 0 0.6691 3.8342 -1.8762 H 0 0 0 0 0 0 2.4424 3.6949 -1.8553 H 0 0 0 0 0 0 1.4597 2.3523 -2.4852 H 0 0 0 0 0 0 0.0886 0.5862 0.0989 H 0 0 0 0 0 0 -0.8596 4.1510 -0.0328 H 0 0 0 0 0 0 -3.1899 4.8706 -0.0418 H 0 0 0 0 0 0 -4.4666 0.7355 -0.0845 H 0 0 0 0 0 0 -2.1364 0.0159 -0.0755 H 0 0 0 0 0 0 -5.4148 4.3003 -0.2162 H 0 0 0 0 0 0 -6.7860 2.5342 2.3679 H 0 0 0 0 0 0 -7.7687 1.1916 1.7380 H 0 0 0 0 0 0 -5.9953 1.0523 1.7588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00457835 > -109.615 > 6.85494e-05 > 1 > ZINC00457835-231 $$$$ ZINC00473835 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 4.4170 0.6298 -1.5452 C 0 0 0 0 0 0 3.4513 1.7731 -1.2198 C 0 0 0 0 0 0 2.1481 1.2471 -1.0293 O 0 0 0 0 0 0 1.1450 2.0814 -0.7360 C 0 0 0 0 0 0 1.2676 3.2981 -0.6092 O 0 0 0 0 0 0 -0.0058 1.3239 -0.6010 N 0 0 0 0 0 0 -1.3200 1.7540 -0.2823 C 0 0 0 0 0 0 -1.7375 3.1073 -0.3415 C 0 0 0 0 0 0 -3.0650 3.4549 -0.0210 C 0 0 0 0 0 0 -3.9799 2.4531 0.3506 C 0 0 0 0 0 0 -3.5788 1.1057 0.4101 C 0 0 0 0 0 0 -2.2516 0.7587 0.0880 C 0 0 0 0 0 0 -5.6581 2.9070 0.7814 S 0 0 0 0 0 0 -6.3310 3.4704 -0.3953 O 0 0 0 0 0 0 -6.2566 1.8094 1.5521 O 0 0 0 0 0 0 -5.4390 4.1860 1.8789 N 0 0 0 0 0 0 4.4507 -0.0979 -0.7342 H 0 0 0 0 0 0 4.1155 0.1087 -2.4541 H 0 0 0 0 0 0 5.4278 1.0085 -1.6968 H 0 0 0 0 0 0 3.4412 2.5005 -2.0330 H 0 0 0 0 0 0 3.7752 2.2946 -0.3178 H 0 0 0 0 0 0 0.1499 0.3346 -0.7072 H 0 0 0 0 0 0 -1.0636 3.8974 -0.6365 H 0 0 0 0 0 0 -3.3909 4.4841 -0.0628 H 0 0 0 0 0 0 -4.2916 0.3472 0.6998 H 0 0 0 0 0 0 -1.9558 -0.2794 0.1340 H 0 0 0 0 0 0 -6.3286 4.6692 1.9809 H 0 0 0 0 0 0 -5.1356 3.8004 2.7701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00473835 > -33.5086 > 8.63148e-05 > 1 > ZINC00473835-232 $$$$ ZINC00474234 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.5859 1.5869 -3.0157 C 0 0 0 0 0 0 -1.2910 1.7950 -1.6708 C 0 0 0 0 0 0 -0.1072 1.5672 -0.2986 S 0 0 0 0 0 0 0.3013 0.1591 -0.2298 O 0 0 0 0 0 0 0.8854 2.6467 -0.3421 O 0 0 0 0 0 0 -1.0426 1.8797 1.1039 N 0 0 0 0 0 0 -2.1902 1.3189 1.5347 C 0 0 0 0 0 0 -2.5962 0.0367 1.1006 C 0 0 0 0 0 0 -3.7809 -0.5414 1.5924 C 0 0 0 0 0 0 -4.5696 0.1581 2.5226 C 0 0 0 0 0 0 -4.1735 1.4355 2.9595 C 0 0 0 0 0 0 -2.9855 2.0242 2.4701 C 0 0 0 0 0 0 -2.6021 3.2602 2.8475 N 0 0 0 0 0 0 -3.0233 4.1851 4.2284 S 0 0 0 0 0 0 -2.1159 5.3376 4.2055 O 0 0 0 0 0 0 -4.4800 4.3617 4.1914 O 0 0 0 0 0 0 -2.5731 3.1040 5.6301 C 0 0 0 0 0 0 -2.8566 3.8159 6.9575 C 0 0 0 0 0 0 -0.1645 0.5829 -3.0820 H 0 0 0 0 0 0 -1.2743 1.7200 -3.8501 H 0 0 0 0 0 0 0.2341 2.2959 -3.1382 H 0 0 0 0 0 0 -2.1022 1.0820 -1.5417 H 0 0 0 0 0 0 -1.6977 2.8015 -1.5938 H 0 0 0 0 0 0 -0.5941 2.5082 1.7507 H 0 0 0 0 0 0 -1.9979 -0.5316 0.4041 H 0 0 0 0 0 0 -4.0802 -1.5249 1.2588 H 0 0 0 0 0 0 -5.4827 -0.2815 2.8983 H 0 0 0 0 0 0 -4.8093 1.9597 3.6573 H 0 0 0 0 0 0 -2.0706 3.7790 2.1671 H 0 0 0 0 0 0 -3.1497 2.1853 5.5497 H 0 0 0 0 0 0 -1.5167 2.8605 5.5345 H 0 0 0 0 0 0 -3.9132 4.0739 7.0418 H 0 0 0 0 0 0 -2.5932 3.1887 7.8090 H 0 0 0 0 0 0 -2.2855 4.7424 7.0312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC00474234 > -113.007 > 0.000106601 > 1 > ZINC00474234-233 $$$$ ZINC00474243 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -5.4620 4.6150 4.3411 C 0 0 0 0 0 0 -4.9151 4.2786 2.9609 C 0 0 0 0 0 0 -3.8217 4.6942 2.5909 O 0 0 0 0 0 0 -5.7391 3.4824 2.1738 N 0 0 0 0 0 0 -5.6041 3.2863 0.4790 S 0 0 0 0 0 0 -5.7781 4.6117 -0.1332 O 0 0 0 0 0 0 -6.5146 2.1854 0.1313 O 0 0 0 0 0 0 -3.9141 2.7343 0.2375 C 0 0 0 0 0 0 -3.5619 1.4216 0.6009 C 0 0 0 0 0 0 -2.2381 0.9768 0.4141 C 0 0 0 0 0 0 -1.2644 1.8369 -0.1407 C 0 0 0 0 0 0 -1.6302 3.1591 -0.4975 C 0 0 0 0 0 0 -2.9543 3.6044 -0.3120 C 0 0 0 0 0 0 0.0481 1.3166 -0.2875 N 0 0 0 0 0 0 1.1189 1.8450 -0.9878 C 0 0 0 0 0 0 1.1597 2.8896 -1.6343 O 0 0 0 0 0 0 2.1456 1.0020 -0.8539 O 0 0 0 0 0 0 3.3758 1.3127 -1.4858 C 0 0 0 0 0 0 -5.6556 3.7061 4.9102 H 0 0 0 0 0 0 -4.7411 5.2172 4.8947 H 0 0 0 0 0 0 -6.3869 5.1852 4.2560 H 0 0 0 0 0 0 -6.6657 3.2117 2.4865 H 0 0 0 0 0 0 -4.3123 0.7652 1.0159 H 0 0 0 0 0 0 -1.9798 -0.0336 0.6955 H 0 0 0 0 0 0 -0.9158 3.8570 -0.9070 H 0 0 0 0 0 0 -3.2350 4.6136 -0.5762 H 0 0 0 0 0 0 0.2455 0.4234 0.1329 H 0 0 0 0 0 0 3.2488 1.3879 -2.5666 H 0 0 0 0 0 0 3.7736 2.2589 -1.1164 H 0 0 0 0 0 0 4.1076 0.5315 -1.2814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00474243 > -49.3808 > 0.000154707 > 1 > ZINC00474243-234 $$$$ ZINC00475326 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 4.6518 0.9468 -0.1021 C 0 0 0 0 0 0 3.5229 1.4787 0.7956 C 0 0 0 0 0 0 2.2527 0.5962 0.8055 C 0 0 0 0 0 0 2.4664 -0.7119 1.6053 C 0 0 0 0 0 0 1.3202 -1.7302 1.4802 C 0 0 0 0 0 0 1.0677 1.4020 1.3673 C 0 0 0 0 0 0 1.1491 1.8941 2.4909 O 0 0 0 0 0 0 -0.0114 1.5012 0.5718 N 0 0 0 0 0 0 -1.2394 2.1733 0.8135 C 0 0 0 0 0 0 -1.3673 3.2616 1.7127 C 0 0 0 0 0 0 -2.6135 3.8957 1.8883 C 0 0 0 0 0 0 -3.7315 3.4524 1.1586 C 0 0 0 0 0 0 -3.6162 2.3779 0.2572 C 0 0 0 0 0 0 -2.3691 1.7456 0.0806 C 0 0 0 0 0 0 -5.3190 4.2446 1.4046 S 0 0 0 0 0 0 -5.2551 5.6288 0.9204 O 0 0 0 0 0 0 -6.3730 3.3257 0.9556 O 0 0 0 0 0 0 -5.4526 4.3225 3.0971 N 0 0 0 0 0 0 5.4935 1.6400 -0.1102 H 0 0 0 0 0 0 5.0299 -0.0145 0.2448 H 0 0 0 0 0 0 4.3168 0.8253 -1.1325 H 0 0 0 0 0 0 3.2674 2.4840 0.4553 H 0 0 0 0 0 0 3.8934 1.6011 1.8150 H 0 0 0 0 0 0 2.0267 0.3339 -0.2289 H 0 0 0 0 0 0 3.3828 -1.1990 1.2747 H 0 0 0 0 0 0 2.6227 -0.4751 2.6594 H 0 0 0 0 0 0 1.5569 -2.6428 2.0282 H 0 0 0 0 0 0 0.3869 -1.3416 1.8893 H 0 0 0 0 0 0 1.1460 -2.0071 0.4403 H 0 0 0 0 0 0 0.0422 0.9742 -0.2844 H 0 0 0 0 0 0 -0.5210 3.6311 2.2733 H 0 0 0 0 0 0 -2.7186 4.7238 2.5742 H 0 0 0 0 0 0 -4.4849 2.0477 -0.2940 H 0 0 0 0 0 0 -2.2940 0.9234 -0.6161 H 0 0 0 0 0 0 -6.1971 4.9776 3.3251 H 0 0 0 0 0 0 -5.6711 3.3935 3.4495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC00475326 > -13.463 > 7.24906e-05 > 1 > ZINC00475326-235 $$$$ ZINC00476286 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6806 2.6816 1.7057 C 0 0 0 0 0 0 0.5512 3.3482 1.5474 C 0 0 0 0 0 0 1.1617 3.3940 0.2805 C 0 0 0 0 0 0 0.5531 2.7794 -0.8285 C 0 0 0 0 0 0 -0.6791 2.1147 -0.6697 C 0 0 0 0 0 0 -1.3023 2.0536 0.5968 C 0 0 0 0 0 0 -2.5469 1.3732 0.6714 N 0 0 0 0 0 0 -3.2594 0.9687 1.7343 C 0 0 0 0 0 0 -2.9323 1.1261 2.9089 O 0 0 0 0 0 0 -4.5700 0.2453 1.3944 C 0 0 1 0 0 0 -4.4801 -0.8038 1.6808 H 0 0 0 0 0 0 -5.8144 0.8641 2.0544 C 0 0 0 0 0 0 -6.7518 1.1492 0.8902 C 0 0 0 0 0 0 -6.2177 0.2431 -0.2112 C 0 0 0 0 0 0 -4.8159 0.3188 -0.0141 O 0 0 0 0 0 0 2.7345 4.2215 0.0625 S 0 0 0 0 0 0 2.6616 5.1131 -1.1018 O 0 0 0 0 0 0 3.2049 4.7019 1.3680 O 0 0 0 0 0 0 3.7682 2.9441 -0.3674 N 0 0 0 0 0 0 -1.1298 2.6737 2.6874 H 0 0 0 0 0 0 1.0255 3.8268 2.3918 H 0 0 0 0 0 0 1.0390 2.8276 -1.7924 H 0 0 0 0 0 0 -1.1378 1.6490 -1.5301 H 0 0 0 0 0 0 -2.9952 1.1170 -0.1987 H 0 0 0 0 0 0 -6.2586 0.1488 2.7472 H 0 0 0 0 0 0 -5.5969 1.7725 2.6191 H 0 0 0 0 0 0 -7.7993 0.9592 1.1262 H 0 0 0 0 0 0 -6.6571 2.1921 0.5847 H 0 0 0 0 0 0 -6.5576 -0.7853 -0.0759 H 0 0 0 0 0 0 -6.5055 0.5754 -1.2091 H 0 0 0 0 0 0 3.9670 2.3956 0.4660 H 0 0 0 0 0 0 4.6244 3.3463 -0.7421 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00476286 > 10_R_15_8_12_11 > -5.15831 > 0.000125507 > 1 > 10_R_15_8_12_11 > 10_R_15_8_12_11 > ZINC00476286-236 $$$$ ZINC00476287 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.1919 -1.5968 -0.6448 C 0 0 0 0 0 0 -2.3530 -0.4812 -0.4496 C 0 0 0 0 0 0 -2.8061 0.6054 0.3214 C 0 0 0 0 0 0 -4.0885 0.5868 0.8988 C 0 0 0 0 0 0 -4.9258 -0.5298 0.7046 C 0 0 0 0 0 0 -4.4896 -1.6244 -0.0746 C 0 0 0 0 0 0 -5.3840 -2.7180 -0.2154 N 0 0 0 0 0 0 -5.3869 -3.7276 -1.0994 C 0 0 0 0 0 0 -4.5642 -3.8806 -2.0003 O 0 0 0 0 0 0 -6.5399 -4.7273 -0.9322 C 0 0 2 0 0 0 -6.1422 -5.6646 -0.5398 H 0 0 0 0 0 0 -7.3336 -4.9935 -2.2233 C 0 0 0 0 0 0 -8.7799 -4.7172 -1.8379 C 0 0 0 0 0 0 -8.7538 -4.7941 -0.3170 C 0 0 0 0 0 0 -7.5003 -4.2104 -0.0051 O 0 0 0 0 0 0 -1.7619 2.0390 0.5673 S 0 0 0 0 0 0 -0.5131 1.8531 -0.1826 O 0 0 0 0 0 0 -1.7551 2.4020 1.9899 O 0 0 0 0 0 0 -2.6174 3.2626 -0.2426 N 0 0 0 0 0 0 -2.8144 -2.4224 -1.2297 H 0 0 0 0 0 0 -1.3643 -0.4585 -0.8844 H 0 0 0 0 0 0 -4.4151 1.4311 1.4886 H 0 0 0 0 0 0 -5.9078 -0.5337 1.1554 H 0 0 0 0 0 0 -6.1933 -2.7468 0.3911 H 0 0 0 0 0 0 -7.0215 -4.3641 -3.0587 H 0 0 0 0 0 0 -7.2015 -6.0312 -2.5307 H 0 0 0 0 0 0 -9.0601 -3.7099 -2.1489 H 0 0 0 0 0 0 -9.4847 -5.4182 -2.2862 H 0 0 0 0 0 0 -9.5795 -4.2546 0.1480 H 0 0 0 0 0 0 -8.7782 -5.8299 0.0266 H 0 0 0 0 0 0 -2.5049 3.1261 -1.2444 H 0 0 0 0 0 0 -2.2271 4.1584 0.0412 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00476287 > 10_S_15_8_12_11 > -5.2074 > 7.63466e-05 > 1 > 10_S_15_8_12_11 > 10_S_15_8_12_11 > ZINC00476287-237 $$$$ ZINC00478059 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2126 5.6568 0.0554 C 0 0 0 0 0 0 -0.0962 4.1596 0.0129 C 0 0 0 0 0 0 1.1332 3.4576 -0.0874 O 0 0 0 0 0 0 1.1156 2.0792 -0.0267 C 0 0 0 0 0 0 -0.0705 1.3031 -0.0563 C 0 0 0 0 0 0 -0.0202 -0.1078 -0.0109 C 0 0 0 0 0 0 1.2374 -0.7475 0.0568 C 0 0 0 0 0 0 2.4212 0.0119 0.0857 C 0 0 0 0 0 0 2.3632 1.4192 0.0616 C 0 0 0 0 0 0 3.5304 2.1401 0.0691 O 0 0 0 0 0 0 3.9478 2.7001 1.2209 C 0 0 0 0 0 0 3.4240 2.5730 2.3280 O 0 0 0 0 0 0 5.1997 3.5422 1.0334 C 0 0 0 0 0 0 -1.2784 -0.8849 -0.0414 C 0 0 0 0 0 0 -1.3452 -2.1512 -0.0084 N 0 0 0 0 0 0 -2.5919 -2.7785 -0.0470 N 0 0 0 0 0 0 -2.7511 -4.1121 -0.0008 C 0 0 0 0 0 0 -4.0179 -4.4770 -0.0522 N 0 0 0 0 0 0 -4.6848 -3.2724 -0.1366 N 0 0 0 0 0 0 -3.8532 -2.2687 -0.1342 N 0 0 0 0 0 0 -1.6710 -4.9703 0.0920 N 0 0 0 0 0 0 -0.7027 6.2434 0.1335 H 0 0 0 0 0 0 0.8412 5.8997 0.9125 H 0 0 0 0 0 0 0.7387 5.9726 -0.8457 H 0 0 0 0 0 0 -0.7313 3.9400 -0.8465 H 0 0 0 0 0 0 -0.6303 3.8701 0.9195 H 0 0 0 0 0 0 -1.0366 1.7797 -0.1202 H 0 0 0 0 0 0 1.3029 -1.8259 0.0869 H 0 0 0 0 0 0 3.3790 -0.4848 0.1364 H 0 0 0 0 0 0 5.0026 4.3550 0.3349 H 0 0 0 0 0 0 5.5134 3.9695 1.9855 H 0 0 0 0 0 0 6.0110 2.9302 0.6408 H 0 0 0 0 0 0 -2.1916 -0.2847 -0.0967 H 0 0 0 0 0 0 -0.7362 -4.5993 0.1478 H 0 0 0 0 0 0 -1.8090 -5.9660 0.1476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00478059 > -12.5953 > 9.16974e-05 > 1 > ZINC00478059-238 $$$$ ZINC00484111 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -5.8817 -0.3550 2.9481 C 0 0 0 0 0 0 -4.5814 0.2452 2.4534 C 0 0 0 0 0 0 -3.7657 -0.4728 1.5586 C 0 0 0 0 0 0 -2.5609 0.0885 1.0979 C 0 0 0 0 0 0 -2.1567 1.3721 1.5278 C 0 0 0 0 0 0 -2.9738 2.0954 2.4290 C 0 0 0 0 0 0 -4.1827 1.5249 2.8870 C 0 0 0 0 0 0 -2.5911 3.3318 2.8056 N 0 0 0 0 0 0 -3.0079 4.2524 4.1918 S 0 0 0 0 0 0 -2.0666 5.3772 4.1922 O 0 0 0 0 0 0 -4.4590 4.4633 4.1327 O 0 0 0 0 0 0 -2.6067 3.1439 5.5767 C 0 0 0 0 0 0 -0.9908 1.9174 1.1271 N 0 0 0 0 0 0 -0.0105 1.5769 -0.2389 S 0 0 0 0 0 0 0.3861 0.1684 -0.1286 O 0 0 0 0 0 0 0.9829 2.6556 -0.2661 O 0 0 0 0 0 0 -1.1482 1.7844 -1.6426 C 0 0 0 0 0 0 -5.7126 -0.9174 3.8667 H 0 0 0 0 0 0 -6.6178 0.4234 3.1528 H 0 0 0 0 0 0 -6.3078 -1.0307 2.2057 H 0 0 0 0 0 0 -4.0557 -1.4592 1.2251 H 0 0 0 0 0 0 -1.9456 -0.4942 0.4290 H 0 0 0 0 0 0 -4.8281 2.0710 3.5588 H 0 0 0 0 0 0 -2.0457 3.8435 2.1305 H 0 0 0 0 0 0 -1.5518 2.8834 5.5323 H 0 0 0 0 0 0 -2.8138 3.6747 6.5039 H 0 0 0 0 0 0 -3.2244 2.2512 5.5210 H 0 0 0 0 0 0 -0.5607 2.5506 1.7823 H 0 0 0 0 0 0 -1.9543 1.0588 -1.5703 H 0 0 0 0 0 0 -1.5429 2.7976 -1.6361 H 0 0 0 0 0 0 -0.5862 1.6164 -2.5593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00484111 > -128.022 > 0.000165071 > 1 > ZINC00484111-239 $$$$ ZINC00487636 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.6906 7.4991 -1.9550 C 0 0 0 0 0 0 2.3418 6.1214 -2.0883 C 0 0 0 0 0 0 3.2752 5.9745 -1.0724 O 0 0 0 0 0 0 2.9432 4.7966 -0.3579 C 0 0 1 0 0 0 3.8099 4.1647 -0.1609 H 0 0 0 0 0 0 2.1429 5.0842 0.9189 C 0 0 1 0 0 0 1.5383 5.9817 0.7786 H 0 0 0 0 0 0 1.2752 3.9632 1.0330 O 0 0 0 0 0 0 0.9416 3.4963 -0.2385 C 0 0 1 0 0 0 -0.0865 3.7493 -0.5007 H 0 0 0 0 0 0 1.9386 4.0980 -1.2382 C 0 0 1 0 0 0 2.3754 3.3663 -1.9191 H 0 0 0 0 0 0 1.3540 5.1603 -1.9623 O 0 0 0 0 0 0 1.0336 1.9899 -0.1914 N 0 0 0 0 0 0 -0.1436 1.2084 0.0505 C 0 0 0 0 0 0 -1.2486 1.7439 0.1163 O 0 0 0 0 0 0 0.0336 -0.1778 0.1999 N 0 0 0 0 0 0 1.2480 -0.6248 0.1747 C 0 0 0 0 0 0 2.4825 0.1581 -0.0041 C 0 0 0 0 0 0 2.3434 1.4316 -0.1671 N 0 0 0 0 0 0 1.4861 -1.9733 0.3282 N 0 0 0 0 0 0 3.0184 5.2007 2.1752 C 0 0 0 0 0 0 2.3133 5.8589 3.2117 O 0 0 0 0 0 0 3.0524 5.9335 -3.4341 C 0 0 0 0 0 0 2.4478 8.2793 -2.0338 H 0 0 0 0 0 0 0.9502 7.6391 -2.7426 H 0 0 0 0 0 0 1.1947 7.5864 -0.9885 H 0 0 0 0 0 0 3.4574 -0.3292 0.0077 H 0 0 0 0 0 0 0.7266 -2.6221 0.4697 H 0 0 0 0 0 0 2.3958 -2.4057 0.3330 H 0 0 0 0 0 0 3.3521 4.2152 2.5025 H 0 0 0 0 0 0 3.9097 5.7886 1.9516 H 0 0 0 0 0 0 2.7918 5.7600 4.0200 H 0 0 0 0 0 0 3.5168 4.9490 -3.4851 H 0 0 0 0 0 0 2.3346 6.0274 -4.2492 H 0 0 0 0 0 0 3.8264 6.6917 -3.5536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00487636 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 25.201 > 7.43781e-05 > 1 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > 4_S_3_11_6_5 > 6_S_8_4_22_7 > 9_S_8_14_11_10 > 11_S_13_9_4_12 > ZINC00487636-240 $$$$ ZINC00490705 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.6488 8.1634 -8.1201 C 0 0 0 0 0 0 -2.9612 8.2952 -6.7681 C 0 0 0 0 0 0 -3.0007 9.3711 -6.1780 O 0 0 0 0 0 0 -2.3317 7.1945 -6.3222 N 0 0 0 0 0 0 -1.6152 6.9981 -5.1100 C 0 0 0 0 0 0 -1.7809 7.8057 -3.9602 C 0 0 0 0 0 0 -1.0526 7.5317 -2.7870 C 0 0 0 0 0 0 -0.1506 6.4503 -2.7362 C 0 0 0 0 0 0 0.0066 5.6369 -3.8809 C 0 0 0 0 0 0 -0.7237 5.9069 -5.0537 C 0 0 0 0 0 0 0.5229 6.2324 -1.5882 N 0 0 0 0 0 0 1.4535 5.1397 -1.3861 C 0 0 1 0 0 0 2.1763 5.1426 -2.2049 H 0 0 0 0 0 0 2.1689 5.2786 -0.0481 C 0 0 0 0 0 0 2.5914 3.8461 0.1888 C 0 0 2 0 0 0 3.4451 3.5965 -0.4438 H 0 0 0 0 0 0 1.3341 3.0943 -0.2737 C 0 0 1 0 0 0 0.5935 3.0914 0.5284 H 0 0 0 0 0 0 0.8337 3.8936 -1.3506 O 0 0 0 0 0 0 1.6192 1.6651 -0.7662 C 0 0 0 0 0 0 0.4233 0.9104 -0.8501 O 0 0 0 0 0 0 2.9059 3.6290 1.5519 O 0 0 0 0 0 0 -4.3940 7.3683 -8.0963 H 0 0 0 0 0 0 -4.1547 9.0939 -8.3797 H 0 0 0 0 0 0 -2.9206 7.9444 -8.9008 H 0 0 0 0 0 0 -2.3333 6.4120 -6.9557 H 0 0 0 0 0 0 -2.4688 8.6376 -3.9497 H 0 0 0 0 0 0 -1.1965 8.1677 -1.9263 H 0 0 0 0 0 0 0.6707 4.7860 -3.8719 H 0 0 0 0 0 0 -0.5872 5.2630 -5.9095 H 0 0 0 0 0 0 0.1086 6.6179 -0.7524 H 0 0 0 0 0 0 2.9946 5.9880 -0.1113 H 0 0 0 0 0 0 1.4614 5.6050 0.7166 H 0 0 0 0 0 0 2.2809 1.1630 -0.0590 H 0 0 0 0 0 0 2.1273 1.6823 -1.7307 H 0 0 0 0 0 0 0.6253 0.0493 -1.1809 H 0 0 0 0 0 0 3.6245 4.1922 1.7966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00490705 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 14.6593 > 0.000102385 > 1 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00490705-241 $$$$ ZINC00517564 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.7532 4.2582 0.4680 C 0 0 0 0 0 0 1.7015 3.2458 0.1678 O 0 0 0 0 0 0 1.2577 1.9467 0.0339 C 0 0 0 0 0 0 -0.1168 1.5755 0.1003 C 0 0 0 0 0 0 -0.5147 0.2266 -0.0267 C 0 0 0 0 0 0 0.4822 -0.7432 -0.2217 C 0 0 0 0 0 0 1.8141 -0.3953 -0.2903 C 0 0 0 0 0 0 2.2399 0.9427 -0.1733 C 0 0 0 0 0 0 3.5738 1.2555 -0.2243 O 0 0 0 0 0 0 3.9745 1.8595 -1.4433 C 0 0 0 0 0 0 2.5752 -1.6287 -0.4940 C 0 0 0 0 0 0 3.7915 -1.7449 -0.6274 O 0 0 0 0 0 0 1.6858 -2.6645 -0.5351 O 0 0 0 0 0 0 0.3537 -2.2241 -0.3767 C 0 0 1 0 0 0 -0.2289 -2.5040 -1.2559 H 0 0 0 0 0 0 -0.3242 -2.8365 0.7714 N 0 0 1 0 0 0 0.1636 -4.1039 1.1032 N 0 0 0 0 0 0 0.6937 -4.3180 2.3188 C 0 0 0 0 0 0 0.7202 -3.4368 3.1774 O 0 0 0 0 0 0 1.2902 -5.6889 2.6373 C 0 0 0 0 0 0 1.0474 -6.6978 1.5983 C 0 0 0 0 0 0 0.8516 -7.4846 0.7730 N 0 0 0 0 0 0 0.2330 4.0533 1.4047 H 0 0 0 0 0 0 1.2700 5.2112 0.5808 H 0 0 0 0 0 0 0.0244 4.3724 -0.3354 H 0 0 0 0 0 0 -0.8895 2.3123 0.2553 H 0 0 0 0 0 0 -1.5573 -0.0519 0.0313 H 0 0 0 0 0 0 5.0568 1.9867 -1.4456 H 0 0 0 0 0 0 3.7101 1.2339 -2.2970 H 0 0 0 0 0 0 3.5236 2.8428 -1.5782 H 0 0 0 0 0 0 -0.3052 -2.2504 1.6086 H 0 0 0 0 0 0 0.1551 -4.8228 0.3903 H 0 0 0 0 0 0 2.3668 -5.5895 2.7719 H 0 0 0 0 0 0 0.8719 -6.0567 3.5737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 3 0 0 0 M END > ZINC00517564 > 14_R_13_16_6_15 > 22.8618 > 0.000146727 > 1 > 14_R_13_16_6_15 > 16_S_17_14_31 > 14_R_13_16_6_15 > 16_S_17_14_31 > ZINC00517564-242 $$$$ ZINC00517565 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -7.8275 3.3487 -2.5845 C 0 0 0 0 0 0 -7.3344 2.8596 -1.3467 O 0 0 0 0 0 0 -6.0202 2.4462 -1.2786 C 0 0 0 0 0 0 -5.1144 2.5201 -2.3765 C 0 0 0 0 0 0 -3.7828 2.0662 -2.2546 C 0 0 0 0 0 0 -3.3718 1.5391 -1.0191 C 0 0 0 0 0 0 -4.2375 1.4690 0.0507 C 0 0 0 0 0 0 -5.5702 1.9172 -0.0407 C 0 0 0 0 0 0 -6.4163 1.8142 1.0329 O 0 0 0 0 0 0 -6.6434 3.0453 1.6992 C 0 0 0 0 0 0 -3.4953 0.8918 1.1718 C 0 0 0 0 0 0 -3.9053 0.6813 2.3113 O 0 0 0 0 0 0 -2.2257 0.6311 0.7409 O 0 0 0 0 0 0 -2.0443 0.9832 -0.6138 C 0 0 2 0 0 0 -1.7641 0.0997 -1.1912 H 0 0 0 0 0 0 -0.9607 1.9534 -0.7979 N 0 0 1 0 0 0 0.1580 1.6414 -0.0193 N 0 0 0 0 0 0 1.1872 0.9674 -0.5575 C 0 0 0 0 0 0 1.1671 0.5925 -1.7300 O 0 0 0 0 0 0 2.3981 0.6366 0.3147 C 0 0 0 0 0 0 2.4746 1.4242 1.5520 C 0 0 0 0 0 0 2.5266 2.0455 2.5260 N 0 0 0 0 0 0 -7.2963 4.2483 -2.8978 H 0 0 0 0 0 0 -7.7578 2.5934 -3.3684 H 0 0 0 0 0 0 -8.8796 3.6103 -2.4728 H 0 0 0 0 0 0 -5.4212 2.9198 -3.3304 H 0 0 0 0 0 0 -3.1000 2.1218 -3.0901 H 0 0 0 0 0 0 -5.7043 3.4916 2.0293 H 0 0 0 0 0 0 -7.1655 3.7609 1.0636 H 0 0 0 0 0 0 -7.2590 2.8719 2.5815 H 0 0 0 0 0 0 -0.6369 1.9567 -1.7663 H 0 0 0 0 0 0 0.1555 1.9393 0.9491 H 0 0 0 0 0 0 2.3715 -0.4190 0.5828 H 0 0 0 0 0 0 3.3118 0.8105 -0.2530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 3 0 0 0 M END > ZINC00517565 > 14_S_13_16_6_15 > 21.6184 > 6.41673e-05 > 1 > 14_S_13_16_6_15 > 16_S_17_14_31 > 14_S_13_16_6_15 > 16_S_17_14_31 > ZINC00517565-243 $$$$ ZINC00519013 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.2522 -2.9042 2.2987 C 0 0 0 0 0 0 -3.0247 -2.1323 1.8389 C 0 0 0 0 0 0 -3.1915 -0.7838 1.4583 C 0 0 0 0 0 0 -2.1008 -0.0264 0.9962 C 0 0 0 0 0 0 -0.8182 -0.6080 0.9015 C 0 0 0 0 0 0 -0.6515 -1.9532 1.2812 C 0 0 0 0 0 0 -1.7334 -2.7271 1.7596 C 0 0 0 0 0 0 -1.4705 -4.1267 2.1530 N 0 3 0 0 0 0 -0.6238 -4.7457 1.5161 O 0 0 0 0 0 0 -2.0758 -4.5971 3.1103 O 0 5 0 0 0 0 0.2610 0.0725 0.4606 N 0 0 0 0 0 0 0.2178 1.4429 -0.0108 C 0 0 1 0 0 0 -0.2753 2.0570 0.7458 H 0 0 0 0 0 0 1.6226 1.9666 -0.2835 C 0 0 0 0 0 0 1.3180 3.0809 -1.2597 C 0 0 2 0 0 0 0.9070 3.9430 -0.7313 H 0 0 0 0 0 0 0.2427 2.4140 -2.1303 C 0 0 1 0 0 0 0.7199 1.7745 -2.8755 H 0 0 0 0 0 0 -0.4737 1.5835 -1.2106 O 0 0 0 0 0 0 -0.7184 3.4137 -2.7959 C 0 0 0 0 0 0 -1.4529 2.7921 -3.8354 O 0 0 0 0 0 0 2.4767 3.4505 -1.9840 O 0 0 0 0 0 0 -4.2196 -3.0658 3.3767 H 0 0 0 0 0 0 -5.1720 -2.3654 2.0696 H 0 0 0 0 0 0 -4.3105 -3.8744 1.8040 H 0 0 0 0 0 0 -4.1655 -0.3189 1.5073 H 0 0 0 0 0 0 -2.2742 0.9964 0.6965 H 0 0 0 0 0 0 0.3250 -2.4111 1.2199 H 0 0 0 0 0 0 1.0243 -0.4849 0.1049 H 0 0 0 0 0 0 2.1102 2.2930 0.6356 H 0 0 0 0 0 0 2.2213 1.1881 -0.7605 H 0 0 0 0 0 0 -1.3943 3.8497 -2.0598 H 0 0 0 0 0 0 -0.1451 4.2311 -3.2355 H 0 0 0 0 0 0 -2.0585 3.4175 -4.2014 H 0 0 0 0 0 0 3.1297 3.7714 -1.3805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00519013 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 36.1393 > 4.07416e-05 > 1 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_R_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00519013-244 $$$$ ZINC00519014 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -8.9457 1.4624 -2.7962 C 0 0 0 0 0 0 -7.4630 1.2068 -3.0203 C 0 0 0 0 0 0 -6.5381 2.0743 -2.4014 C 0 0 0 0 0 0 -5.1543 1.8731 -2.5469 C 0 0 0 0 0 0 -4.6678 0.7932 -3.3146 C 0 0 0 0 0 0 -5.5901 -0.0721 -3.9327 C 0 0 0 0 0 0 -6.9849 0.1204 -3.8069 C 0 0 0 0 0 0 -7.8849 -0.8254 -4.4984 N 0 3 0 0 0 0 -7.5212 -1.9943 -4.5842 O 0 0 0 0 0 0 -8.9301 -0.4042 -4.9824 O 0 5 0 0 0 0 -3.3499 0.5534 -3.4814 N 0 0 0 0 0 0 -2.3019 1.3415 -2.8605 C 0 0 2 0 0 0 -2.4705 2.3987 -3.0832 H 0 0 0 0 0 0 -0.9260 0.9071 -3.3393 C 0 0 0 0 0 0 -0.0254 1.4473 -2.2338 C 0 0 2 0 0 0 0.7376 0.7117 -1.9752 H 0 0 0 0 0 0 -0.9924 1.7150 -1.0541 C 0 0 1 0 0 0 -1.1130 2.7903 -0.9053 H 0 0 0 0 0 0 -2.2324 1.1651 -1.4935 O 0 0 0 0 0 0 -0.5783 1.0289 0.2595 C 0 0 0 0 0 0 -1.2620 1.5996 1.3608 O 0 0 0 0 0 0 0.6037 2.6418 -2.6639 O 0 0 0 0 0 0 -9.4043 1.8645 -3.7002 H 0 0 0 0 0 0 -9.4635 0.5420 -2.5241 H 0 0 0 0 0 0 -9.1101 2.1796 -1.9916 H 0 0 0 0 0 0 -6.8830 2.9012 -1.7975 H 0 0 0 0 0 0 -4.4794 2.5493 -2.0423 H 0 0 0 0 0 0 -5.2337 -0.8996 -4.5285 H 0 0 0 0 0 0 -3.0906 -0.3778 -3.7693 H 0 0 0 0 0 0 -0.8798 -0.1828 -3.3555 H 0 0 0 0 0 0 -0.7149 1.2914 -4.3381 H 0 0 0 0 0 0 -0.7653 -0.0443 0.2080 H 0 0 0 0 0 0 0.4905 1.1661 0.4282 H 0 0 0 0 0 0 -1.1093 1.0686 2.1268 H 0 0 0 0 0 0 1.1835 2.4450 -3.3840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00519014 > 12_S_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 36.319 > 9.11979e-05 > 1 > 12_S_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_11_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC00519014-245 $$$$ ZINC00519218 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1419 2.7352 2.2298 C 0 0 0 0 0 0 0.3320 3.0164 2.5736 C 0 0 1 0 0 0 0.2898 3.7705 3.3617 H 0 0 0 0 0 0 1.0102 1.7990 3.2462 C 0 0 0 0 0 0 1.2161 0.6148 2.3042 C 0 0 1 0 0 0 0.2486 0.2808 1.9303 H 0 0 0 0 0 0 2.1871 0.8914 1.1461 C 0 0 2 0 0 0 3.0082 1.5116 1.4962 H 0 0 0 0 0 0 1.5235 1.5336 -0.0955 C 0 0 2 0 0 0 2.1878 1.3730 -0.9412 H 0 0 0 0 0 0 1.2186 3.0856 -0.0205 C 0 0 1 0 0 0 1.1167 3.7141 1.4180 C 0 0 2 0 0 0 0.5523 4.6345 1.2532 H 0 0 0 0 0 0 2.5385 4.1983 1.8174 C 0 0 1 0 0 0 3.0025 3.5686 2.5734 H 0 0 0 0 0 0 3.3904 4.1523 0.5454 C 0 0 0 0 0 0 2.3865 3.9537 -0.5840 C 0 0 1 0 0 0 1.9954 4.9458 -0.8203 H 0 0 0 0 0 0 3.0087 3.4768 -1.7643 O 0 0 0 0 0 0 2.4809 5.5148 2.3323 O 0 0 0 0 0 0 -0.0255 3.4279 -0.8855 C 0 0 0 0 0 0 0.3770 0.7639 -0.4370 O 0 0 0 0 0 0 2.8193 -0.4615 0.9447 C 0 0 0 0 0 0 3.4943 -0.9381 -0.1176 C 0 0 0 0 0 0 2.5805 -1.2350 2.1619 C 0 0 0 0 0 0 3.0613 -2.3318 2.4366 O 0 0 0 0 0 0 1.7852 -0.5115 2.9571 O 0 0 0 0 0 0 -1.2452 1.9433 1.4886 H 0 0 0 0 0 0 -1.6995 2.4248 3.1138 H 0 0 0 0 0 0 -1.6324 3.6254 1.8349 H 0 0 0 0 0 0 1.9559 2.0746 3.7094 H 0 0 0 0 0 0 0.3849 1.4678 4.0763 H 0 0 0 0 0 0 4.0003 5.0452 0.4023 H 0 0 0 0 0 0 4.0738 3.3036 0.5874 H 0 0 0 0 0 0 3.4742 4.1917 -2.1741 H 0 0 0 0 0 0 3.3177 5.7401 2.7126 H 0 0 0 0 0 0 -0.9315 2.9438 -0.5265 H 0 0 0 0 0 0 -0.2328 4.4975 -0.9118 H 0 0 0 0 0 0 0.1234 3.1033 -1.9159 H 0 0 0 0 0 0 0.6616 -0.0262 -0.8726 H 0 0 0 0 0 0 3.8960 -1.9423 -0.1091 H 0 0 0 0 0 0 3.6679 -0.3415 -1.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC00519218 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_R_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 70.0989 > 0.000133336 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_R_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_R_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > ZINC00519218-246 $$$$ ZINC00519219 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.2243 1.3628 1.3248 C 0 0 0 0 0 0 4.4943 1.6472 -0.0053 C 0 0 1 0 0 0 5.2681 1.5431 -0.7675 H 0 0 0 0 0 0 3.4771 0.5295 -0.3201 C 0 0 0 0 0 0 2.1822 0.6298 0.4986 C 0 0 1 0 0 0 2.4075 0.7026 1.5629 H 0 0 0 0 0 0 1.2717 1.7897 0.0646 C 0 0 2 0 0 0 1.4176 1.9983 -0.9955 H 0 0 0 0 0 0 1.4705 3.0924 0.8736 C 0 0 2 0 0 0 0.7445 3.8075 0.4885 H 0 0 0 0 0 0 2.9123 3.7445 0.7869 C 0 0 1 0 0 0 3.9158 3.0860 -0.2255 C 0 0 1 0 0 0 3.3452 2.9852 -1.1488 H 0 0 0 0 0 0 4.9285 4.1870 -0.6389 C 0 0 1 0 0 0 5.0664 4.1538 -1.7213 H 0 0 0 0 0 0 4.2841 5.5214 -0.2297 C 0 0 0 0 0 0 2.8445 5.1806 0.1827 C 0 0 1 0 0 0 2.4504 5.9018 0.9009 H 0 0 0 0 0 0 2.0483 5.2499 -0.9935 O 0 0 0 0 0 0 6.2050 4.0686 -0.0382 O 0 0 0 0 0 0 3.5337 3.8831 2.2064 C 0 0 0 0 0 0 1.0374 2.8707 2.2112 O 0 0 0 0 0 0 -0.1034 1.1789 0.1272 C 0 0 0 0 0 0 -1.3018 1.7903 0.0964 C 0 0 0 0 0 0 0.0635 -0.2673 0.2343 C 0 0 0 0 0 0 -0.8324 -1.1080 0.2098 O 0 0 0 0 0 0 1.3714 -0.5268 0.3262 O 0 0 0 0 0 0 4.5377 1.1660 2.1452 H 0 0 0 0 0 0 5.8516 0.4761 1.2312 H 0 0 0 0 0 0 5.8794 2.1797 1.6230 H 0 0 0 0 0 0 3.9429 -0.4386 -0.1310 H 0 0 0 0 0 0 3.2381 0.5317 -1.3843 H 0 0 0 0 0 0 4.3384 6.2693 -1.0215 H 0 0 0 0 0 0 4.8020 5.9460 0.6319 H 0 0 0 0 0 0 1.9542 6.1575 -1.2454 H 0 0 0 0 0 0 6.7967 4.6861 -0.4412 H 0 0 0 0 0 0 3.5079 2.9486 2.7613 H 0 0 0 0 0 0 4.5722 4.2102 2.1842 H 0 0 0 0 0 0 2.9812 4.6047 2.8085 H 0 0 0 0 0 0 0.1315 2.5979 2.1967 H 0 0 0 0 0 0 -2.2166 1.2153 0.1480 H 0 0 0 0 0 0 -1.3901 2.8623 0.0061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC00519219 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 73.8587 > 0.000110075 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_R_19_11_16_18 > ZINC00519219-247 $$$$ ZINC00519269 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.4403 7.8283 -0.8400 C 0 0 0 0 0 0 2.1873 6.5574 -0.4476 C 0 0 0 0 0 0 1.5799 5.3585 -0.2435 C 0 0 0 0 0 0 2.2434 4.0331 0.1177 C 0 0 1 0 0 0 2.9012 3.7221 -0.6936 H 0 0 0 0 0 0 2.9872 4.0840 1.4709 C 0 0 2 0 0 0 2.2715 4.2632 2.2747 H 0 0 0 0 0 0 4.1469 5.1047 1.5975 C 0 0 2 0 0 0 3.8567 5.9113 2.2720 H 0 0 0 0 0 0 4.6062 5.7095 0.2432 C 0 0 1 0 0 0 4.7323 4.9275 -0.5062 H 0 0 0 0 0 0 3.6819 6.8321 -0.2731 C 0 0 0 0 0 0 5.8684 6.3341 0.3850 O 0 0 0 0 0 0 5.2128 4.2826 2.2856 C 0 0 0 0 0 0 6.3109 4.7107 2.9342 C 0 0 0 0 0 0 4.8197 2.8836 2.2368 C 0 0 0 0 0 0 5.4865 1.9160 2.5946 O 0 0 0 0 0 0 3.5995 2.8229 1.7154 O 0 0 0 0 0 0 1.0531 3.0849 0.1202 C 0 0 0 0 0 0 -0.1106 3.6874 -0.1410 C 0 0 0 0 0 0 0.1232 5.1005 -0.3510 C 0 0 0 0 0 0 -0.7692 5.9219 -0.5501 O 0 0 0 0 0 0 1.2444 1.5916 0.3382 C 0 0 0 0 0 0 0.0566 0.8770 0.0609 O 0 0 0 0 0 0 0.9542 8.2669 0.0321 H 0 0 0 0 0 0 2.1135 8.5765 -1.2595 H 0 0 0 0 0 0 0.6826 7.6390 -1.6003 H 0 0 0 0 0 0 4.0591 7.1877 -1.2332 H 0 0 0 0 0 0 3.7589 7.6791 0.4120 H 0 0 0 0 0 0 6.2032 6.5665 -0.4691 H 0 0 0 0 0 0 6.5555 5.7616 2.9746 H 0 0 0 0 0 0 6.9831 4.0168 3.4190 H 0 0 0 0 0 0 -1.0832 3.2237 -0.2146 H 0 0 0 0 0 0 1.5350 1.3996 1.3716 H 0 0 0 0 0 0 2.0460 1.2272 -0.3059 H 0 0 0 0 0 0 0.2018 -0.0404 0.2440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00519269 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > 23.4441 > 8.22636e-05 > 1 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > 4_S_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > ZINC00519269-248 $$$$ ZINC00519270 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.3497 3.3699 -3.5180 C 0 0 0 0 0 0 1.3190 3.1595 -2.4133 C 0 0 0 0 0 0 0.2214 2.3550 -2.4722 C 0 0 0 0 0 0 -0.7564 2.0695 -1.3194 C 0 0 2 0 0 0 -1.4384 2.9170 -1.2415 H 0 0 0 0 0 0 -0.0836 1.8583 0.0715 C 0 0 2 0 0 0 -0.2434 2.7705 0.6487 H 0 0 0 0 0 0 1.4278 1.5903 0.0527 C 0 0 1 0 0 0 1.6687 0.9341 -0.7853 H 0 0 0 0 0 0 2.2602 2.8924 -0.0545 C 0 0 1 0 0 0 3.2859 2.6266 -0.3161 H 0 0 0 0 0 0 1.6879 3.8642 -1.1135 C 0 0 0 0 0 0 2.2862 3.5842 1.1788 O 0 0 0 0 0 0 1.6334 0.7290 1.2684 C 0 0 0 0 0 0 2.7774 0.4254 1.9070 C 0 0 0 0 0 0 0.3173 0.2418 1.6765 C 0 0 0 0 0 0 0.0818 -0.5917 2.5479 O 0 0 0 0 0 0 -0.6033 0.8204 0.8905 O 0 0 0 0 0 0 -1.5751 0.9186 -1.8880 C 0 0 0 0 0 0 -1.2422 0.6061 -3.1453 C 0 0 0 0 0 0 -0.1557 1.4581 -3.5888 C 0 0 0 0 0 0 0.3535 1.3943 -4.7048 O 0 0 0 0 0 0 -2.7420 0.3189 -1.1163 C 0 0 0 0 0 0 -3.5952 -0.4167 -1.9708 O 0 0 0 0 0 0 2.6263 4.4225 -3.5816 H 0 0 0 0 0 0 3.2524 2.7972 -3.3049 H 0 0 0 0 0 0 2.0031 3.0954 -4.5110 H 0 0 0 0 0 0 0.7896 4.3530 -0.7324 H 0 0 0 0 0 0 2.3910 4.6757 -1.3051 H 0 0 0 0 0 0 2.9301 4.2768 1.1375 H 0 0 0 0 0 0 2.7726 -0.2116 2.7805 H 0 0 0 0 0 0 3.7267 0.8148 1.5738 H 0 0 0 0 0 0 -1.7120 -0.1352 -3.7745 H 0 0 0 0 0 0 -2.3786 -0.3504 -0.3368 H 0 0 0 0 0 0 -3.3126 1.1142 -0.6347 H 0 0 0 0 0 0 -4.2486 -0.8557 -1.4450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00519270 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 31.3732 > 7.50803e-05 > 1 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_R_6_10_14_9 > 10_R_13_8_12_11 > ZINC00519270-249 $$$$ ZINC00519271 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.6256 6.0744 -1.4287 C 0 0 0 0 0 0 -1.2481 4.8254 -0.8133 C 0 0 0 0 0 0 -0.5705 3.6539 -0.6731 C 0 0 0 0 0 0 -1.0590 2.3487 -0.0492 C 0 0 2 0 0 0 -1.7771 1.8701 -0.7125 H 0 0 0 0 0 0 -1.6310 2.4967 1.3745 C 0 0 2 0 0 0 -1.7938 1.5007 1.7865 H 0 0 0 0 0 0 -2.9557 3.2748 1.5271 C 0 0 2 0 0 0 -3.7101 2.5833 1.9049 H 0 0 0 0 0 0 -3.5322 3.9689 0.2694 C 0 0 1 0 0 0 -4.4659 4.4388 0.5834 H 0 0 0 0 0 0 -2.6828 5.0993 -0.3507 C 0 0 0 0 0 0 -3.9343 3.0288 -0.7074 O 0 0 0 0 0 0 -2.6483 4.2417 2.6399 C 0 0 0 0 0 0 -3.4920 5.0832 3.2641 C 0 0 0 0 0 0 -1.2356 4.1211 2.9844 C 0 0 0 0 0 0 -0.6283 4.7920 3.8148 O 0 0 0 0 0 0 -0.7064 3.1532 2.2359 O 0 0 0 0 0 0 0.1847 1.4832 -0.1025 C 0 0 0 0 0 0 1.2291 2.0879 -0.6755 C 0 0 0 0 0 0 0.8423 3.4291 -1.0690 C 0 0 0 0 0 0 1.5918 4.2176 -1.6433 O 0 0 0 0 0 0 0.1513 0.0595 0.4264 C 0 0 0 0 0 0 1.3592 -0.6206 0.1499 O 0 0 0 0 0 0 -0.2522 5.8672 -2.4322 H 0 0 0 0 0 0 -1.3385 6.8949 -1.5127 H 0 0 0 0 0 0 0.2077 6.4238 -0.8176 H 0 0 0 0 0 0 -3.2292 5.5120 -1.1998 H 0 0 0 0 0 0 -2.6219 5.9137 0.3730 H 0 0 0 0 0 0 -4.3884 3.4806 -1.4049 H 0 0 0 0 0 0 -4.5355 5.1401 2.9948 H 0 0 0 0 0 0 -3.1441 5.7264 4.0613 H 0 0 0 0 0 0 2.2125 1.6745 -0.8411 H 0 0 0 0 0 0 -0.0124 0.0740 1.5047 H 0 0 0 0 0 0 -0.6802 -0.4791 -0.0305 H 0 0 0 0 0 0 1.3359 -1.4744 0.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00519271 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > 26.0713 > 9.33715e-05 > 1 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > 4_R_6_3_19_5 > 6_R_18_8_4_7 > 8_S_6_10_14_9 > 10_R_13_8_12_11 > ZINC00519271-250 $$$$ ZINC00524709 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.6448 1.9318 -0.0229 C 0 0 0 0 0 0 2.4506 1.1630 -0.0176 O 0 0 0 0 0 0 1.2456 1.8306 -0.0018 C 0 0 0 0 0 0 1.1147 3.2365 0.0095 C 0 0 0 0 0 0 -0.1620 3.8250 0.0254 C 0 0 0 0 0 0 -1.3361 3.0386 0.0305 C 0 0 0 0 0 0 -1.2168 1.6194 0.0191 C 0 0 0 0 0 0 0.0802 1.0422 0.0031 C 0 0 0 0 0 0 -2.3649 0.8494 0.0241 O 0 0 0 0 0 0 -2.2476 -0.5664 0.0128 C 0 0 0 0 0 0 -2.6339 3.7671 0.0476 C 0 0 0 0 0 0 -3.7912 3.2495 0.0545 N 0 0 0 0 0 0 -4.9231 4.0623 0.0707 N 0 0 0 0 0 0 -6.1752 3.5763 0.0787 C 0 0 0 0 0 0 -7.0914 4.5260 0.0939 N 0 0 0 0 0 0 -6.3385 5.6827 0.0954 N 0 0 0 0 0 0 -5.0618 5.4183 0.0818 N 0 0 0 0 0 0 -6.4224 2.2162 0.0711 N 0 0 0 0 0 0 3.7080 2.5645 -0.9092 H 0 0 0 0 0 0 3.7241 2.5517 0.8712 H 0 0 0 0 0 0 4.5041 1.2613 -0.0355 H 0 0 0 0 0 0 1.9766 3.8864 0.0063 H 0 0 0 0 0 0 -0.2306 4.9036 0.0338 H 0 0 0 0 0 0 0.2198 -0.0273 -0.0059 H 0 0 0 0 0 0 -1.7384 -0.9183 -0.8854 H 0 0 0 0 0 0 -1.7221 -0.9311 0.8964 H 0 0 0 0 0 0 -3.2440 -1.0080 0.0187 H 0 0 0 0 0 0 -2.5361 4.8567 0.0545 H 0 0 0 0 0 0 -5.6443 1.5738 0.0593 H 0 0 0 0 0 0 -7.3621 1.8569 0.0771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00524709 > 4.4315 > 0.00016178 > 1 > ZINC00524709-251 $$$$ ZINC00530440 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.9406 -3.1414 1.2557 C 0 0 0 0 0 0 2.4937 -2.8193 -0.1796 C 0 0 0 0 0 0 2.1264 -4.0955 -0.9434 C 0 0 0 0 0 0 1.3216 -2.0123 -0.1606 O 0 0 0 0 0 0 1.4025 -0.6600 0.1098 C 0 0 0 0 0 0 2.6173 0.0412 0.3072 C 0 0 0 0 0 0 2.6125 1.4220 0.5748 C 0 0 0 0 0 0 1.3968 2.1337 0.6493 C 0 0 0 0 0 0 0.1868 1.4367 0.4507 C 0 0 0 0 0 0 0.1790 0.0451 0.1808 C 0 0 0 0 0 0 -0.9740 -0.6855 -0.0217 O 0 0 0 0 0 0 -2.2251 -0.0179 0.0377 C 0 0 0 0 0 0 1.3684 3.5856 0.9295 C 0 0 0 0 0 0 2.3963 4.3036 1.1224 N 0 0 0 0 0 0 2.2479 5.6678 1.3798 N 0 0 0 0 0 0 3.2835 6.4972 1.5931 C 0 0 0 0 0 0 2.9039 7.7410 1.8156 N 0 0 0 0 0 0 1.5290 7.6656 1.7317 N 0 0 0 0 0 0 1.1354 6.4497 1.4757 N 0 0 0 0 0 0 4.5910 6.0481 1.5716 N 0 0 0 0 0 0 2.1470 -3.6482 1.8054 H 0 0 0 0 0 0 3.8150 -3.7924 1.2570 H 0 0 0 0 0 0 3.2002 -2.2430 1.8141 H 0 0 0 0 0 0 3.2965 -2.3340 -0.7349 H 0 0 0 0 0 0 1.8045 -3.8597 -1.9580 H 0 0 0 0 0 0 2.9763 -4.7744 -1.0134 H 0 0 0 0 0 0 1.3097 -4.6267 -0.4537 H 0 0 0 0 0 0 3.5727 -0.4564 0.2621 H 0 0 0 0 0 0 3.5540 1.9318 0.7228 H 0 0 0 0 0 0 -0.7376 1.9903 0.5093 H 0 0 0 0 0 0 -2.3970 0.4211 1.0213 H 0 0 0 0 0 0 -2.3003 0.7578 -0.7255 H 0 0 0 0 0 0 -3.0235 -0.7370 -0.1451 H 0 0 0 0 0 0 0.3692 4.0305 0.9637 H 0 0 0 0 0 0 4.7870 5.0770 1.3898 H 0 0 0 0 0 0 5.3558 6.6833 1.7304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00530440 > -6.92123 > 0.000119334 > 1 > ZINC00530440-252 $$$$ ZINC00531525 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.0608 -4.2947 -0.0936 C 0 0 0 0 0 0 2.4333 -2.8113 -0.0742 C 0 0 0 0 0 0 1.2343 -2.0504 -0.0832 O 0 0 0 0 0 0 1.3364 -0.6748 -0.0685 C 0 0 0 0 0 0 2.5558 0.0443 -0.0449 C 0 0 0 0 0 0 2.5489 1.4540 -0.0314 C 0 0 0 0 0 0 1.3304 2.1717 -0.0411 C 0 0 0 0 0 0 0.1177 1.4514 -0.0646 C 0 0 0 0 0 0 0.1273 0.0454 -0.0781 C 0 0 0 0 0 0 -1.0421 -0.6491 -0.1008 O 0 0 0 0 0 0 1.3009 3.6495 -0.0272 C 0 0 0 0 0 0 2.3313 4.3895 -0.0060 N 0 0 0 0 0 0 2.1854 5.7780 0.0054 N 0 0 0 0 0 0 3.2242 6.6303 0.0278 C 0 0 0 0 0 0 2.8475 7.8946 0.0349 N 0 0 0 0 0 0 1.4709 7.8081 0.0153 N 0 0 0 0 0 0 1.0737 6.5667 -0.0021 N 0 0 0 0 0 0 4.5322 6.1820 0.0413 N 0 0 0 0 0 0 1.4846 -4.5414 -0.9856 H 0 0 0 0 0 0 2.9529 -4.9212 -0.0875 H 0 0 0 0 0 0 1.4606 -4.5585 0.7774 H 0 0 0 0 0 0 3.0420 -2.5745 -0.9484 H 0 0 0 0 0 0 3.0179 -2.5916 0.8206 H 0 0 0 0 0 0 3.5093 -0.4606 -0.0368 H 0 0 0 0 0 0 3.4911 1.9833 -0.0134 H 0 0 0 0 0 0 -0.8304 1.9701 -0.0726 H 0 0 0 0 0 0 -0.8415 -1.5760 -0.1070 H 0 0 0 0 0 0 0.3004 4.0928 -0.0366 H 0 0 0 0 0 0 4.7257 5.1936 0.0344 H 0 0 0 0 0 0 5.2990 6.8341 0.0581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00531525 > -18.3534 > 0.000133218 > 1 > ZINC00531525-253 $$$$ ZINC00535463 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4469 1.3505 0.5186 C 0 0 0 0 0 0 1.1193 1.9306 0.0826 C 0 0 0 0 0 0 0.0209 1.2647 -0.0287 N 0 0 0 0 0 0 -0.0050 -0.0355 0.2420 N 0 0 0 0 0 0 -1.1164 -0.8048 0.2344 C 0 0 0 0 0 0 -1.0073 -2.2236 0.1738 C 0 0 0 0 0 0 -2.0997 -3.0188 0.2513 N 0 0 0 0 0 0 -3.2975 -2.3982 0.3584 C 0 0 0 0 0 0 -3.4075 -0.9969 0.3877 C 0 0 0 0 0 0 -2.3203 -0.1934 0.3261 N 0 0 0 0 0 0 -4.6856 -0.6302 0.4879 N 0 0 0 0 0 0 -5.3719 -1.8592 0.5219 O 0 0 0 0 0 0 -4.5022 -2.9637 0.4412 N 0 0 0 0 0 0 0.1985 -2.8074 -0.0056 N 0 0 0 0 0 0 0.4691 -4.0839 0.2430 N 0 0 0 0 0 0 1.6308 -4.5689 -0.0358 C 0 0 0 0 0 0 2.7715 -3.7911 -0.6545 C 0 0 0 0 0 0 1.8719 -6.0149 0.2788 C 0 0 0 0 0 0 1.0799 3.3928 -0.2470 C 0 0 0 0 0 0 2.4155 0.2943 0.7780 H 0 0 0 0 0 0 3.1867 1.4694 -0.2729 H 0 0 0 0 0 0 2.8169 1.8828 1.3950 H 0 0 0 0 0 0 0.8333 -0.5109 0.5371 H 0 0 0 0 0 0 0.8987 -2.2088 -0.4145 H 0 0 0 0 0 0 3.6286 -3.7822 0.0187 H 0 0 0 0 0 0 3.0888 -4.2683 -1.5818 H 0 0 0 0 0 0 2.5358 -2.7563 -0.8941 H 0 0 0 0 0 0 2.1235 -6.5692 -0.6252 H 0 0 0 0 0 0 2.6945 -6.1245 0.9852 H 0 0 0 0 0 0 0.9904 -6.4831 0.7199 H 0 0 0 0 0 0 1.3702 3.9905 0.6169 H 0 0 0 0 0 0 1.7624 3.6228 -1.0649 H 0 0 0 0 0 0 0.0805 3.7104 -0.5487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00535463 > 22.4777 > 0.000116535 > 1 > ZINC00535463-254 $$$$ ZINC00541399 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.7758 1.7960 0.2159 C 0 0 0 0 0 0 2.4493 1.1991 0.0553 N 0 0 0 0 0 0 1.3018 2.0368 0.0414 C 0 0 0 0 0 0 0.0818 1.4663 -0.1097 C 0 0 0 0 0 0 -0.0936 0.0210 -0.2412 C 0 0 0 0 0 0 -1.1929 -0.5170 -0.3433 O 0 0 0 0 0 0 1.0648 -0.6643 -0.2232 N 0 0 0 0 0 0 0.9995 -1.6635 -0.3166 H 0 0 0 0 0 0 2.3180 -0.1572 -0.0850 C 0 0 0 0 0 0 3.2826 -0.9194 -0.0857 O 0 0 0 0 0 0 -0.8640 2.4892 -0.0999 N 0 0 0 0 0 0 -0.1254 3.6081 0.0846 C 0 0 0 0 0 0 1.1899 3.4163 0.1747 N 0 0 0 0 0 0 -0.7310 4.8451 0.1813 N 0 0 0 0 0 0 -0.1980 6.1753 0.3807 C 0 0 0 0 0 0 -1.2898 7.1960 0.4414 C 0 0 0 0 0 0 -1.2923 8.5533 0.6031 C 0 0 0 0 0 0 -2.6550 8.9616 0.5755 C 0 0 0 0 0 0 -3.3875 7.8224 0.3987 C 0 0 0 0 0 0 -2.5717 6.7365 0.3152 O 0 0 0 0 0 0 -2.3115 2.3901 -0.2384 C 0 0 0 0 0 0 -2.9937 2.1938 1.1212 C 0 0 0 0 0 0 -4.3919 2.3100 0.9610 O 0 0 0 0 0 0 4.2679 1.3975 1.1040 H 0 0 0 0 0 0 4.4017 1.5703 -0.6483 H 0 0 0 0 0 0 3.7347 2.8804 0.3196 H 0 0 0 0 0 0 -1.7382 4.8688 0.0958 H 0 0 0 0 0 0 0.3833 6.1903 1.3033 H 0 0 0 0 0 0 0.4897 6.4074 -0.4332 H 0 0 0 0 0 0 -0.4181 9.1763 0.7259 H 0 0 0 0 0 0 -3.0503 9.9626 0.6722 H 0 0 0 0 0 0 -4.4449 7.6145 0.3142 H 0 0 0 0 0 0 -2.6816 3.2946 -0.7220 H 0 0 0 0 0 0 -2.5591 1.5736 -0.9167 H 0 0 0 0 0 0 -2.7479 1.2131 1.5320 H 0 0 0 0 0 0 -2.6550 2.9443 1.8375 H 0 0 0 0 0 0 -4.8159 2.0925 1.7788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00541399 > -53.3372 > 0.0001157 > 1 > ZINC00541399-255 $$$$ ZINC00541399 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.7887 1.8967 0.2164 C 0 0 0 0 0 0 2.4776 1.2614 0.0460 N 0 0 0 0 0 0 1.2871 2.0359 0.0350 C 0 0 0 0 0 0 0.0789 1.4550 -0.1257 C 0 0 0 0 0 0 -0.0131 -0.0278 -0.2785 C 0 0 0 0 0 0 -1.0828 -0.6125 -0.3946 O 0 0 0 0 0 0 1.1778 -0.6532 -0.2627 N 0 0 0 0 0 0 1.1564 -1.6558 -0.3705 H 0 0 0 0 0 0 2.4037 -0.0959 -0.1126 C 0 0 0 0 0 0 3.4019 -0.8037 -0.1182 O 0 0 0 0 0 0 -0.8795 2.4370 -0.1078 N 0 0 0 0 0 0 -0.2434 3.6104 0.0851 C 0 0 0 0 0 0 -0.8404 4.7949 0.1832 N 0 0 0 0 0 0 -0.2422 6.1016 0.3981 C 0 0 0 0 0 0 -1.2959 7.1576 0.4788 C 0 0 0 0 0 0 -1.2527 8.5134 0.6460 C 0 0 0 0 0 0 -2.6025 8.9632 0.6388 C 0 0 0 0 0 0 -3.3731 7.8488 0.4679 C 0 0 0 0 0 0 -2.5924 6.7383 0.3693 O 0 0 0 0 0 0 -2.3393 2.3154 -0.2704 C 0 0 0 0 0 0 -3.0740 2.2164 1.0737 C 0 0 0 0 0 0 -4.4524 2.3236 0.8154 O 0 0 0 0 0 0 4.3010 1.4895 1.0907 H 0 0 0 0 0 0 4.4223 1.7043 -0.6521 H 0 0 0 0 0 0 3.7297 2.9765 0.3460 H 0 0 0 0 0 0 -1.8521 4.8763 0.1009 H 0 0 0 0 0 0 0.3378 6.0974 1.3220 H 0 0 0 0 0 0 0.4420 6.3341 -0.4193 H 0 0 0 0 0 0 -0.3621 9.1149 0.7593 H 0 0 0 0 0 0 -2.9664 9.9758 0.7446 H 0 0 0 0 0 0 -4.4388 7.6782 0.3973 H 0 0 0 0 0 0 -2.6937 3.1791 -0.8365 H 0 0 0 0 0 0 -2.5595 1.4471 -0.8925 H 0 0 0 0 0 0 -2.8617 1.2659 1.5662 H 0 0 0 0 0 0 -2.7787 3.0191 1.7514 H 0 0 0 0 0 0 -4.9430 2.1817 1.6140 H 0 0 0 0 0 0 1.0811 3.3841 0.1689 N 0 3 0 0 0 0 1.7834 4.0980 0.3051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC00541399 > -29.8871 > 0.000102572 > 1 > ZINC00541399-256 $$$$ ZINC00546731 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.8911 1.4014 -1.4886 C 0 0 0 0 0 0 -2.7014 1.8295 -0.6159 C 0 0 2 0 0 0 -2.9746 2.7357 -0.0719 H 0 0 0 0 0 0 -1.3360 1.9977 -1.3223 C 0 0 1 0 0 0 -0.3430 1.7378 -0.1760 C 0 0 0 0 0 0 -1.1984 1.1895 0.9695 C 0 0 0 0 0 0 -2.4269 0.8339 0.3545 O 0 0 0 0 0 0 -1.1265 0.9961 -2.4371 C 0 0 0 0 0 0 -1.1093 -0.3734 -2.4973 C 0 0 0 0 0 0 -0.8636 -0.6850 -3.8177 N 0 0 0 0 0 0 -0.7937 -1.6372 -4.1559 H 0 0 0 0 0 0 -0.7215 0.3926 -4.6185 N 0 0 0 0 0 0 -0.8835 1.3920 -3.7722 C 0 0 0 0 0 0 -0.8036 2.6853 -4.2080 O 0 0 0 0 0 0 -0.9482 3.6664 -3.2489 C 0 0 0 0 0 0 -1.1852 3.4071 -1.9306 C 0 0 0 0 0 0 -1.3297 4.4903 -1.0087 C 0 0 0 0 0 0 -1.4318 5.3596 -0.2501 N 0 0 0 0 0 0 -0.8238 4.9306 -3.8025 N 0 0 0 0 0 0 -1.3061 -1.4364 -1.4621 C 0 0 0 0 0 0 -1.0849 -2.6908 -2.0957 O 0 0 0 0 0 0 -1.2600 -3.7801 -1.2057 C 0 0 0 0 0 0 -3.7397 0.4277 -1.9519 H 0 0 0 0 0 0 -4.7992 1.3349 -0.8898 H 0 0 0 0 0 0 -4.0709 2.1245 -2.2843 H 0 0 0 0 0 0 0.4321 1.0268 -0.4653 H 0 0 0 0 0 0 0.1753 2.6384 0.1550 H 0 0 0 0 0 0 -0.7394 0.3340 1.4656 H 0 0 0 0 0 0 -1.3798 1.9609 1.7199 H 0 0 0 0 0 0 -0.8864 5.7905 -3.2725 H 0 0 0 0 0 0 -0.6417 5.0405 -4.7918 H 0 0 0 0 0 0 -0.6063 -1.2960 -0.6376 H 0 0 0 0 0 0 -2.3185 -1.3881 -1.0594 H 0 0 0 0 0 0 -1.0801 -4.7172 -1.7327 H 0 0 0 0 0 0 -0.5604 -3.7249 -0.3705 H 0 0 0 0 0 0 -2.2761 -3.8076 -0.8096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00546731 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 46.1449 > 0.000134837 > 1 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > ZINC00546731-257 $$$$ ZINC00546731 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.8861 1.3810 -1.5067 C 0 0 0 0 0 0 -2.6886 1.7937 -0.6373 C 0 0 2 0 0 0 -2.9629 2.6841 -0.0684 H 0 0 0 0 0 0 -1.3316 1.9913 -1.3534 C 0 0 1 0 0 0 -0.3195 1.6786 -0.2374 C 0 0 0 0 0 0 -1.1643 1.1332 0.9167 C 0 0 0 0 0 0 -2.3970 0.7804 0.3087 O 0 0 0 0 0 0 -1.1394 1.0529 -2.5293 C 0 0 0 0 0 0 -1.1294 -0.3767 -2.6605 C 0 0 0 0 0 0 -0.9258 -0.7603 -3.9268 N 0 0 0 0 0 0 -0.6262 0.3968 -5.6301 H 0 0 0 0 0 0 -0.7938 0.3807 -4.6339 N 0 0 0 0 0 0 -0.9209 1.4568 -3.8057 C 0 0 0 0 0 0 -0.8425 2.7567 -4.1739 O 0 0 0 0 0 0 -0.9665 3.7239 -3.2009 C 0 0 0 0 0 0 -1.1869 3.4254 -1.8916 C 0 0 0 0 0 0 -1.3137 4.4716 -0.9257 C 0 0 0 0 0 0 -1.3988 5.3271 -0.1497 N 0 0 0 0 0 0 -0.8411 4.9981 -3.7274 N 0 0 0 0 0 0 -1.3346 -1.4217 -1.5855 C 0 0 0 0 0 0 -1.0309 -2.7402 -2.0249 O 0 0 0 0 0 0 -1.2573 -3.7170 -1.0250 C 0 0 0 0 0 0 -3.7339 0.4240 -2.0031 H 0 0 0 0 0 0 -4.7850 1.2871 -0.8977 H 0 0 0 0 0 0 -4.0840 2.1270 -2.2764 H 0 0 0 0 0 0 0.4209 0.9454 -0.5598 H 0 0 0 0 0 0 0.2409 2.5531 0.0951 H 0 0 0 0 0 0 -0.7022 0.2777 1.4101 H 0 0 0 0 0 0 -1.3389 1.9057 1.6677 H 0 0 0 0 0 0 -0.8942 5.8422 -3.1710 H 0 0 0 0 0 0 -0.6724 5.1401 -4.7143 H 0 0 0 0 0 0 -0.7085 -1.1908 -0.7243 H 0 0 0 0 0 0 -2.3689 -1.3905 -1.2421 H 0 0 0 0 0 0 -1.0064 -4.7034 -1.4150 H 0 0 0 0 0 0 -0.6371 -3.5353 -0.1463 H 0 0 0 0 0 0 -2.3040 -3.7338 -0.7183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 2 4 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00546731 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 53.986 > 7.30937e-05 > 1 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > 2_R_7_4_1_3 > 4_R_2_8_16_5 > ZINC00546731-258 $$$$ ZINC00547347 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.6873 6.0664 3.3628 C 0 0 0 0 0 0 2.4138 5.0151 2.7429 O 0 0 0 0 0 0 1.7046 4.0481 2.0661 C 0 0 0 0 0 0 2.4473 3.0011 1.4863 C 0 0 0 0 0 0 1.8071 1.9696 0.7723 C 0 0 0 0 0 0 0.4063 1.9753 0.6159 C 0 0 0 0 0 0 -0.3459 3.0135 1.2103 C 0 0 0 0 0 0 0.2953 4.0435 1.9249 C 0 0 0 0 0 0 -0.2395 0.8818 -0.1354 C 0 0 0 0 0 0 -1.1450 1.0168 -1.0438 N 0 0 0 0 0 0 -1.4777 2.2568 -1.4824 N 0 0 0 0 0 0 -2.5207 2.5238 -2.2870 C 0 0 0 0 0 0 -3.2591 1.6505 -2.7420 O 0 0 0 0 0 0 -2.7648 3.9855 -2.6738 C 0 0 0 0 0 0 -2.5354 4.9090 -1.5759 N 0 0 3 0 0 0 -1.3300 5.4675 -1.3264 N 0 0 0 0 0 0 -1.6471 6.2022 -0.2800 C 0 0 0 0 0 0 -2.9394 6.0979 0.1211 N 0 0 0 0 0 0 -3.5014 5.2768 -0.7070 N 0 0 0 0 0 0 -0.7358 7.0174 0.3817 N 0 0 0 0 0 0 2.3838 6.7372 3.8656 H 0 0 0 0 0 0 1.1345 6.6549 2.6299 H 0 0 0 0 0 0 0.9964 5.6845 4.1156 H 0 0 0 0 0 0 3.5224 2.9917 1.5929 H 0 0 0 0 0 0 2.4015 1.1791 0.3367 H 0 0 0 0 0 0 -1.4243 3.0223 1.1306 H 0 0 0 0 0 0 -0.3195 4.8205 2.3538 H 0 0 0 0 0 0 0.0866 -0.1319 0.1006 H 0 0 0 0 0 0 -0.8937 3.0101 -1.1410 H 0 0 0 0 0 0 -2.1130 4.2503 -3.5061 H 0 0 0 0 0 0 -3.7924 4.1016 -3.0199 H 0 0 0 0 0 0 0.1193 7.2333 -0.1058 H 0 0 0 0 0 0 -1.1260 7.7274 0.9814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00547347 > -13.2006 > 0.000100982 > 1 > ZINC00547347-259 $$$$ ZINC00547348 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.7898 4.4601 0.2390 C 0 0 0 0 0 0 2.0666 3.6252 1.1316 O 0 0 0 0 0 0 0.7818 3.2672 0.7886 C 0 0 0 0 0 0 0.0878 2.4400 1.6929 C 0 0 0 0 0 0 -1.2308 2.0231 1.4260 C 0 0 0 0 0 0 -1.8821 2.4288 0.2423 C 0 0 0 0 0 0 -1.1902 3.2590 -0.6685 C 0 0 0 0 0 0 0.1288 3.6754 -0.4003 C 0 0 0 0 0 0 -3.2599 1.9794 -0.0129 C 0 0 0 0 0 0 -3.9039 2.3157 -1.0733 N 0 0 0 0 0 0 -5.1658 1.8454 -1.2059 N 0 0 0 0 0 0 -5.9766 2.1451 -2.2371 C 0 0 0 0 0 0 -5.6231 2.8549 -3.1787 O 0 0 0 0 0 0 -7.3830 1.5319 -2.2538 C 0 0 0 0 0 0 -8.0399 1.5514 -0.9569 N 0 0 3 0 0 0 -9.0673 2.3732 -0.6569 N 0 0 0 0 0 0 -9.2979 1.9881 0.5809 C 0 0 0 0 0 0 -8.4819 0.9997 1.0335 N 0 0 0 0 0 0 -7.6961 0.7120 0.0477 N 0 0 0 0 0 0 -10.2897 2.5476 1.3785 N 0 0 0 0 0 0 3.7811 4.6520 0.6494 H 0 0 0 0 0 0 2.9225 3.9838 -0.7334 H 0 0 0 0 0 0 2.2962 5.4237 0.1059 H 0 0 0 0 0 0 0.5765 2.1231 2.6027 H 0 0 0 0 0 0 -1.7362 1.3890 2.1398 H 0 0 0 0 0 0 -1.6681 3.5836 -1.5824 H 0 0 0 0 0 0 0.6159 4.3088 -1.1254 H 0 0 0 0 0 0 -3.7314 1.3410 0.7365 H 0 0 0 0 0 0 -5.4991 1.2563 -0.4540 H 0 0 0 0 0 0 -8.0023 2.0713 -2.9713 H 0 0 0 0 0 0 -7.3188 0.5003 -2.5991 H 0 0 0 0 0 0 -10.7336 3.3954 1.0643 H 0 0 0 0 0 0 -10.2866 2.3304 2.3622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00547348 > -15.4715 > 0.000123747 > 1 > ZINC00547348-260 $$$$ ZINC00547479 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.9859 2.6067 -7.6709 C 0 0 0 0 0 0 -2.6066 2.7490 -7.1262 C 0 0 0 0 0 0 -1.4627 3.3387 -7.5865 C 0 0 0 0 0 0 -0.4740 3.1260 -6.5851 C 0 0 0 0 0 0 -1.0838 2.4216 -5.5839 C 0 0 0 0 0 0 -2.3882 2.1860 -5.9062 O 0 0 0 0 0 0 -0.5700 1.9321 -4.3286 C 0 0 0 0 0 0 -1.2917 1.2830 -3.4861 N 0 0 0 0 0 0 -0.6949 0.8725 -2.3412 N 0 0 0 0 0 0 -1.3416 0.2405 -1.3492 C 0 0 0 0 0 0 -2.5442 -0.0201 -1.3692 O 0 0 0 0 0 0 -0.5247 -0.1317 -0.1189 C 0 0 0 0 0 0 -0.4416 1.0009 0.7788 N 0 0 0 0 0 0 -1.3816 1.6698 1.4582 C 0 0 0 0 0 0 -0.8562 2.6447 2.1765 N 0 0 0 0 0 0 0.4980 2.5517 1.9011 N 0 0 0 0 0 0 0.7503 1.5770 1.0726 N 0 0 0 0 0 0 -2.7241 1.3538 1.3837 N 0 0 0 0 0 0 -4.7134 3.0666 -7.0019 H 0 0 0 0 0 0 -4.0732 3.0844 -8.6467 H 0 0 0 0 0 0 -4.2490 1.5549 -7.7834 H 0 0 0 0 0 0 -1.3517 3.8591 -8.5269 H 0 0 0 0 0 0 0.5561 3.4501 -6.5969 H 0 0 0 0 0 0 0.4802 2.1444 -4.1238 H 0 0 0 0 0 0 0.2858 1.0930 -2.2486 H 0 0 0 0 0 0 -1.0049 -0.9561 0.4088 H 0 0 0 0 0 0 0.4759 -0.4595 -0.4014 H 0 0 0 0 0 0 -3.0593 0.7946 0.6054 H 0 0 0 0 0 0 -3.3834 2.0022 1.7843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547479 > -21.2951 > 9.68317e-05 > 1 > ZINC00547479-261 $$$$ ZINC00547581 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.7724 3.9591 0.3536 C 0 0 0 0 0 0 -3.3894 5.3192 0.4064 C 0 0 0 0 0 0 -2.0938 5.6507 -0.0179 C 0 0 0 0 0 0 -1.2173 4.6931 -0.4824 C 0 0 0 0 0 0 -1.5752 3.3372 -0.5500 C 0 0 0 0 0 0 -2.8703 2.9635 -0.1064 C 0 0 0 0 0 0 -3.3196 1.5585 -0.1356 C 0 0 0 0 0 0 -2.6714 0.5401 0.3185 N 0 0 0 0 0 0 -1.4952 0.7177 0.9721 N 0 0 0 0 0 0 -0.7409 -0.2788 1.4665 C 0 0 0 0 0 0 -1.0672 -1.4641 1.4076 O 0 0 0 0 0 0 0.5603 0.1131 2.1730 C 0 0 0 0 0 0 1.4191 0.9446 1.3462 N 0 0 3 0 0 0 1.1548 2.2449 1.0832 N 0 0 0 0 0 0 2.2037 2.5294 0.3381 C 0 0 0 0 0 0 3.0720 1.5021 0.1568 N 0 0 0 0 0 0 2.5719 0.4980 0.8031 N 0 0 0 0 0 0 2.3995 3.7722 -0.2515 N 0 0 0 0 0 0 -0.0433 5.2811 -0.8280 O 0 0 0 0 0 0 -0.2081 6.6524 -0.5639 C 0 0 0 0 0 0 -1.4996 6.8692 -0.0572 O 0 0 0 0 0 0 -4.7642 3.6802 0.6810 H 0 0 0 0 0 0 -4.0671 6.0809 0.7632 H 0 0 0 0 0 0 -0.8772 2.6075 -0.9346 H 0 0 0 0 0 0 -4.3026 1.3711 -0.5693 H 0 0 0 0 0 0 -1.1753 1.6748 1.0555 H 0 0 0 0 0 0 0.3281 0.6499 3.0923 H 0 0 0 0 0 0 1.1051 -0.7884 2.4560 H 0 0 0 0 0 0 1.5742 4.3464 -0.3686 H 0 0 0 0 0 0 3.0876 3.8046 -0.9867 H 0 0 0 0 0 0 0.5311 6.9779 0.1697 H 0 0 0 0 0 0 -0.0766 7.2230 -1.4844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00547581 > -4.60859 > 8.33263e-05 > 1 > ZINC00547581-262 $$$$ ZINC00547582 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.7948 -1.1842 0.5929 C 0 0 0 0 0 0 2.9335 -0.2475 -0.0235 C 0 0 0 0 0 0 1.8452 0.2294 0.7225 C 0 0 0 0 0 0 1.6134 -0.1938 2.0141 C 0 0 0 0 0 0 2.4529 -1.1226 2.6491 C 0 0 0 0 0 0 3.5624 -1.6265 1.9261 C 0 0 0 0 0 0 4.4510 -2.6006 2.5783 C 0 0 0 0 0 0 5.4738 -3.1000 1.9816 N 0 0 0 0 0 0 6.2228 -3.9880 2.6757 N 0 0 0 0 0 0 7.3485 -4.5550 2.2069 C 0 0 0 0 0 0 7.7859 -4.3444 1.0757 O 0 0 0 0 0 0 8.0792 -5.5436 3.1210 C 0 0 0 0 0 0 8.1672 -5.0865 4.4976 N 0 0 3 0 0 0 7.1413 -5.1892 5.3740 N 0 0 0 0 0 0 7.7177 -4.6656 6.4373 C 0 0 0 0 0 0 9.0011 -4.2643 6.2536 N 0 0 0 0 0 0 9.2844 -4.5378 5.0205 N 0 0 0 0 0 0 7.0681 -4.5247 7.6583 N 0 0 0 0 0 0 0.5046 0.4186 2.5012 O 0 0 0 0 0 0 0.0404 1.2503 1.4682 C 0 0 0 0 0 0 0.8901 1.1207 0.3573 O 0 0 0 0 0 0 4.6395 -1.5626 0.0337 H 0 0 0 0 0 0 3.1055 0.0915 -1.0343 H 0 0 0 0 0 0 2.2462 -1.4349 3.6620 H 0 0 0 0 0 0 4.2161 -2.8941 3.6030 H 0 0 0 0 0 0 5.9095 -4.2012 3.6143 H 0 0 0 0 0 0 7.5640 -6.5035 3.0984 H 0 0 0 0 0 0 9.0873 -5.7110 2.7397 H 0 0 0 0 0 0 6.2278 -5.0585 7.8080 H 0 0 0 0 0 0 7.6429 -4.3058 8.4573 H 0 0 0 0 0 0 -0.9729 0.9584 1.1897 H 0 0 0 0 0 0 0.0365 2.2873 1.8063 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00547582 > -6.88344 > 0.000131861 > 1 > ZINC00547582-263 $$$$ ZINC00547673 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.2730 1.9757 0.7778 C 0 0 0 0 0 0 -1.0592 1.6547 1.3620 C 0 0 0 0 0 0 -2.3454 1.9540 1.0093 C 0 0 0 0 0 0 -3.1791 1.3448 1.9888 C 0 0 0 0 0 0 -2.3434 0.7163 2.8705 C 0 0 0 0 0 0 -1.0450 0.9006 2.4953 O 0 0 0 0 0 0 -2.6315 -0.0560 4.0536 C 0 0 0 0 0 0 -1.7145 -0.5886 4.7795 N 0 0 0 0 0 0 -2.1178 -1.2890 5.8666 N 0 0 0 0 0 0 -1.2843 -1.9423 6.6967 C 0 0 0 0 0 0 -0.0614 -1.9337 6.5591 O 0 0 0 0 0 0 -1.8923 -2.6882 7.8918 C 0 0 0 0 0 0 -3.1034 -3.4228 7.5633 N 0 0 1 0 0 0 -3.1589 -4.7691 7.4912 N 0 0 0 0 0 0 -4.4337 -4.9178 7.1974 C 0 0 0 0 0 0 -5.1348 -3.7580 7.0907 N 0 0 0 0 0 0 -4.2907 -2.8113 7.3427 N 0 0 0 0 0 0 -5.0281 -6.1587 6.9987 N 0 0 0 0 0 0 0.8096 1.0629 0.5185 H 0 0 0 0 0 0 0.8814 2.5334 1.4899 H 0 0 0 0 0 0 0.1706 2.5772 -0.1253 H 0 0 0 0 0 0 -2.6483 2.5387 0.1527 H 0 0 0 0 0 0 -4.2576 1.3641 2.0410 H 0 0 0 0 0 0 -3.6864 -0.1697 4.3079 H 0 0 0 0 0 0 -3.1165 -1.3262 6.0227 H 0 0 0 0 0 0 -1.1553 -3.3843 8.2940 H 0 0 0 0 0 0 -2.1196 -1.9723 8.6813 H 0 0 0 0 0 0 -4.4310 -6.9642 6.9027 H 0 0 0 0 0 0 -5.9542 -6.1840 6.6028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00547673 > -18.7586 > 9.64912e-05 > 1 > 13_S_17_14_12 > 13_S_17_14_12 > ZINC00547673-264 $$$$ ZINC00547751 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3300 0.1642 -2.2344 C 0 0 0 0 0 0 0.5873 1.2094 -1.3079 O 0 0 0 0 0 0 -0.1173 2.3854 -1.4421 C 0 0 0 0 0 0 -1.0971 2.6191 -2.4386 C 0 0 0 0 0 0 -1.7628 3.8576 -2.5032 C 0 0 0 0 0 0 -1.4665 4.8695 -1.5722 C 0 0 0 0 0 0 -0.5059 4.6451 -0.5603 C 0 0 0 0 0 0 0.1698 3.4079 -0.5157 C 0 0 0 0 0 0 -0.1694 5.6837 0.4324 C 0 0 0 0 0 0 -1.0129 6.3893 1.1066 N 0 0 0 0 0 0 -2.3355 6.0965 1.0374 N 0 0 0 0 0 0 -3.3164 6.8825 1.5138 C 0 0 0 0 0 0 -3.1013 7.9321 2.1196 O 0 0 0 0 0 0 -4.7634 6.4209 1.3112 C 0 0 0 0 0 0 -4.9673 5.7209 0.0542 N 0 0 3 0 0 0 -4.8806 4.3773 -0.0590 N 0 0 0 0 0 0 -5.1300 4.2536 -1.3464 C 0 0 0 0 0 0 -5.3286 5.4241 -2.0046 N 0 0 0 0 0 0 -5.2269 6.3543 -1.1100 N 0 0 0 0 0 0 -5.1725 3.0263 -1.9982 N 0 0 0 0 0 0 0.9667 -0.6889 -2.0001 H 0 0 0 0 0 0 -0.7060 -0.1727 -2.1776 H 0 0 0 0 0 0 0.5553 0.4724 -3.2562 H 0 0 0 0 0 0 -1.3542 1.8670 -3.1687 H 0 0 0 0 0 0 -2.5057 4.0324 -3.2686 H 0 0 0 0 0 0 -1.9757 5.8210 -1.6463 H 0 0 0 0 0 0 0.9155 3.2272 0.2454 H 0 0 0 0 0 0 0.8914 5.8641 0.6106 H 0 0 0 0 0 0 -2.5626 5.2367 0.5542 H 0 0 0 0 0 0 -5.0499 5.7682 2.1356 H 0 0 0 0 0 0 -5.4259 7.2865 1.3399 H 0 0 0 0 0 0 -5.2552 2.2033 -1.4234 H 0 0 0 0 0 0 -5.6050 3.0126 -2.9085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00547751 > -12.2877 > 8.46465e-05 > 1 > ZINC00547751-265 $$$$ ZINC00547752 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.9471 0.6730 -2.0906 C 0 0 0 0 0 0 1.5008 2.0043 -1.8775 O 0 0 0 0 0 0 0.6535 2.2442 -0.8180 C 0 0 0 0 0 0 0.1956 1.2478 0.0791 C 0 0 0 0 0 0 -0.6709 1.5879 1.1352 C 0 0 0 0 0 0 -1.0887 2.9208 1.3076 C 0 0 0 0 0 0 -0.6413 3.9267 0.4217 C 0 0 0 0 0 0 0.2272 3.5748 -0.6338 C 0 0 0 0 0 0 -1.0572 5.3298 0.5714 C 0 0 0 0 0 0 -1.8446 5.7137 1.5121 N 0 0 0 0 0 0 -2.1615 7.0286 1.5550 N 0 0 0 0 0 0 -3.0040 7.5713 2.4528 C 0 0 0 0 0 0 -3.5399 6.9150 3.3460 O 0 0 0 0 0 0 -3.2635 9.0817 2.3810 C 0 0 0 0 0 0 -3.4448 9.5752 1.0255 N 0 0 3 0 0 0 -4.6384 9.9629 0.5296 N 0 0 0 0 0 0 -4.2622 10.3289 -0.6780 C 0 0 0 0 0 0 -2.9343 10.1857 -0.9310 N 0 0 0 0 0 0 -2.4153 9.7238 0.1595 N 0 0 0 0 0 0 -5.1458 10.8166 -1.6341 N 0 0 0 0 0 0 2.5160 0.3017 -1.2371 H 0 0 0 0 0 0 1.1124 -0.0003 -2.2901 H 0 0 0 0 0 0 2.6043 0.6487 -2.9597 H 0 0 0 0 0 0 0.4937 0.2153 -0.0204 H 0 0 0 0 0 0 -1.0176 0.8245 1.8166 H 0 0 0 0 0 0 -1.7549 3.1655 2.1238 H 0 0 0 0 0 0 0.5795 4.3302 -1.3211 H 0 0 0 0 0 0 -0.6731 6.0516 -0.1518 H 0 0 0 0 0 0 -1.7426 7.6073 0.8386 H 0 0 0 0 0 0 -4.1517 9.3227 2.9661 H 0 0 0 0 0 0 -2.4269 9.6099 2.8378 H 0 0 0 0 0 0 -6.1338 10.7206 -1.4630 H 0 0 0 0 0 0 -4.8183 10.8996 -2.5832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00547752 > -15.0709 > 0.000165074 > 1 > ZINC00547752-266 $$$$ ZINC00547760 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.2274 3.2379 1.3534 C 0 0 0 0 0 0 -1.0850 2.9983 0.3915 C 0 0 0 0 0 0 -1.1539 1.9827 -0.5772 C 0 0 0 0 0 0 -0.0638 1.8118 -1.4458 C 0 0 0 0 0 0 1.0479 2.6612 -1.3119 C 0 0 0 0 0 0 1.0318 3.6565 -0.3125 C 0 0 0 0 0 0 -0.0224 3.8127 0.5197 N 0 0 0 0 0 0 2.2002 4.5493 -0.1735 C 0 0 0 0 0 0 2.2662 5.4947 0.6988 N 0 0 0 0 0 0 3.3967 6.2452 0.7304 N 0 0 0 0 0 0 3.5662 7.3036 1.5386 C 0 0 0 0 0 0 2.7123 7.7144 2.3234 O 0 0 0 0 0 0 4.8889 8.0504 1.4293 C 0 0 0 0 0 0 4.8338 8.9895 0.3292 N 0 0 0 0 0 0 4.0702 10.0686 0.1170 C 0 0 0 0 0 0 4.3625 10.6479 -1.0326 N 0 0 0 0 0 0 5.3731 9.8515 -1.5452 N 0 0 0 0 0 0 5.6577 8.8655 -0.7408 N 0 0 0 0 0 0 3.1020 10.4854 1.0094 N 0 0 0 0 0 0 -2.9652 3.8992 0.8997 H 0 0 0 0 0 0 -2.7154 2.2998 1.6166 H 0 0 0 0 0 0 -1.8697 3.7035 2.2725 H 0 0 0 0 0 0 -2.0243 1.3476 -0.6558 H 0 0 0 0 0 0 -0.0806 1.0420 -2.2033 H 0 0 0 0 0 0 1.8950 2.5458 -1.9715 H 0 0 0 0 0 0 3.0352 4.3824 -0.8550 H 0 0 0 0 0 0 4.1225 5.9848 0.0792 H 0 0 0 0 0 0 5.0780 8.6056 2.3483 H 0 0 0 0 0 0 5.7168 7.3556 1.2875 H 0 0 0 0 0 0 2.7561 9.8334 1.7065 H 0 0 0 0 0 0 2.4563 11.1970 0.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00547760 > -42.2009 > 0.000143306 > 1 > ZINC00547760-267 $$$$ ZINC00547790 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.4102 3.6925 1.7929 C 0 0 0 0 0 0 -2.3210 3.8036 0.8895 O 0 0 0 0 0 0 -1.1685 3.0935 1.1528 C 0 0 0 0 0 0 -0.9964 2.2763 2.2973 C 0 0 0 0 0 0 0.2073 1.5784 2.5023 C 0 0 0 0 0 0 1.2565 1.6789 1.5650 C 0 0 0 0 0 0 1.0944 2.5032 0.4338 C 0 0 0 0 0 0 -0.1155 3.2089 0.2158 C 0 0 0 0 0 0 -0.3378 4.0223 -0.8761 O 0 0 0 0 0 0 0.6703 4.1185 -1.8708 C 0 0 0 0 0 0 2.5318 0.9645 1.7589 C 0 0 0 0 0 0 2.6629 -0.2906 2.0240 N 0 0 0 0 0 0 1.5726 -1.0988 2.0297 N 0 0 0 0 0 0 1.6184 -2.4175 2.2721 C 0 0 0 0 0 0 2.6528 -3.0324 2.5297 O 0 0 0 0 0 0 0.3037 -3.1807 2.1826 C 0 0 0 0 0 0 0.0150 -3.5037 0.8015 N 0 0 0 0 0 0 0.6601 -4.2693 -0.0875 C 0 0 0 0 0 0 0.0319 -4.2951 -1.2481 N 0 0 0 0 0 0 -1.0680 -3.4806 -1.0352 N 0 0 0 0 0 0 -1.0841 -3.0090 0.1804 N 0 0 0 0 0 0 1.8378 -4.9275 0.2090 N 0 0 0 0 0 0 -3.1441 4.0585 2.7853 H 0 0 0 0 0 0 -4.2395 4.2997 1.4302 H 0 0 0 0 0 0 -3.7639 2.6634 1.8673 H 0 0 0 0 0 0 -1.7735 2.1751 3.0390 H 0 0 0 0 0 0 0.3276 0.9778 3.3932 H 0 0 0 0 0 0 1.9125 2.5758 -0.2664 H 0 0 0 0 0 0 0.8886 3.1458 -2.3139 H 0 0 0 0 0 0 0.3233 4.7731 -2.6702 H 0 0 0 0 0 0 1.5880 4.5493 -1.4683 H 0 0 0 0 0 0 3.4436 1.5545 1.6571 H 0 0 0 0 0 0 0.6999 -0.6546 1.7796 H 0 0 0 0 0 0 0.3748 -4.1105 2.7473 H 0 0 0 0 0 0 -0.5128 -2.5972 2.6085 H 0 0 0 0 0 0 2.3838 -4.6383 1.0140 H 0 0 0 0 0 0 2.3474 -5.3510 -0.5504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547790 > -8.40985 > 6.61423e-05 > 1 > ZINC00547790-268 $$$$ ZINC00547842 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.6563 2.6653 1.9547 C 0 0 0 0 0 0 5.1709 1.7624 0.8184 C 0 0 0 0 0 0 4.4834 2.0737 -0.5256 C 0 0 0 0 0 0 2.9847 2.0428 -0.3756 C 0 0 0 0 0 0 2.2983 1.3174 -1.1902 N 0 0 0 0 0 0 0.9511 1.2730 -1.0763 N 0 0 0 0 0 0 0.1491 0.4722 -1.7982 C 0 0 0 0 0 0 0.5607 -0.2617 -2.6965 O 0 0 0 0 0 0 -1.3532 0.5258 -1.5008 C 0 0 0 0 0 0 -1.6475 0.6185 -0.0800 N 0 0 3 0 0 0 -1.5575 1.7754 0.6168 N 0 0 0 0 0 0 -1.9097 1.3342 1.8074 C 0 0 0 0 0 0 -2.2003 0.0098 1.8643 N 0 0 0 0 0 0 -2.0364 -0.4405 0.6616 N 0 0 0 0 0 0 -1.9722 2.1529 2.9292 N 0 0 0 0 0 0 2.4105 2.8854 0.7515 C 0 0 0 0 0 0 3.1247 2.5652 2.0794 C 0 0 0 0 0 0 5.1273 2.3837 2.8975 H 0 0 0 0 0 0 4.9444 3.6999 1.7625 H 0 0 0 0 0 0 4.9972 0.7169 1.0792 H 0 0 0 0 0 0 6.2508 1.8735 0.7147 H 0 0 0 0 0 0 4.8126 1.3655 -1.2880 H 0 0 0 0 0 0 4.7872 3.0619 -0.8717 H 0 0 0 0 0 0 0.5523 1.8578 -0.3541 H 0 0 0 0 0 0 -1.7906 1.3839 -2.0102 H 0 0 0 0 0 0 -1.8331 -0.3670 -1.9035 H 0 0 0 0 0 0 -2.0058 3.1480 2.7802 H 0 0 0 0 0 0 -2.4449 1.7781 3.7371 H 0 0 0 0 0 0 2.5588 3.9386 0.5106 H 0 0 0 0 0 0 1.3378 2.7571 0.8874 H 0 0 0 0 0 0 2.8534 1.5584 2.4023 H 0 0 0 0 0 0 2.7718 3.2391 2.8608 H 0 0 0 0 0 0 1 17 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC00547842 > -17.4007 > 0.000236499 > 1 > ZINC00547842-269 $$$$ ZINC00547843 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3734 1.2991 3.6993 C 0 0 0 0 0 0 -1.8458 2.1307 2.6770 O 0 0 0 0 0 0 -0.6585 1.7642 2.0784 C 0 0 0 0 0 0 0.0348 0.5674 2.3833 C 0 0 0 0 0 0 1.2390 0.2523 1.7300 C 0 0 0 0 0 0 1.7691 1.1232 0.7553 C 0 0 0 0 0 0 1.0915 2.3234 0.4623 C 0 0 0 0 0 0 -0.1254 2.6493 1.1127 C 0 0 0 0 0 0 -0.8413 3.8013 0.8587 O 0 0 0 0 0 0 -0.3356 4.7207 -0.0971 C 0 0 0 0 0 0 3.0329 0.8200 0.0577 C 0 0 0 0 0 0 3.3366 -0.2996 -0.5054 N 0 0 0 0 0 0 2.4004 -1.2763 -0.6093 N 0 0 0 0 0 0 2.6521 -2.5293 -1.0255 C 0 0 0 0 0 0 3.7671 -2.9064 -1.3849 O 0 0 0 0 0 0 1.4758 -3.5088 -1.0842 C 0 0 0 0 0 0 0.5629 -3.3689 0.0375 N 0 0 3 0 0 0 -0.4602 -2.4851 0.0459 N 0 0 0 0 0 0 -0.9681 -2.7573 1.2307 C 0 0 0 0 0 0 -0.3074 -3.7149 1.9293 N 0 0 0 0 0 0 0.6637 -4.1029 1.1663 N 0 0 0 0 0 0 -2.0857 -2.1107 1.7459 N 0 0 0 0 0 0 -1.6771 1.1999 4.5331 H 0 0 0 0 0 0 -3.2892 1.7450 4.0870 H 0 0 0 0 0 0 -2.6257 0.3093 3.3178 H 0 0 0 0 0 0 -0.3393 -0.1324 3.1149 H 0 0 0 0 0 0 1.7572 -0.6608 1.9897 H 0 0 0 0 0 0 1.5184 2.9818 -0.2785 H 0 0 0 0 0 0 -1.0151 5.5697 -0.1717 H 0 0 0 0 0 0 0.6411 5.1064 0.1978 H 0 0 0 0 0 0 -0.2646 4.2686 -1.0872 H 0 0 0 0 0 0 3.7718 1.6210 0.0134 H 0 0 0 0 0 0 1.4627 -1.0151 -0.3301 H 0 0 0 0 0 0 0.9262 -3.3547 -2.0124 H 0 0 0 0 0 0 1.8566 -4.5306 -1.1015 H 0 0 0 0 0 0 -2.6570 -1.5946 1.0955 H 0 0 0 0 0 0 -2.5457 -2.5605 2.5219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00547843 > -8.86751 > 6.67105e-05 > 1 > ZINC00547843-270 $$$$ ZINC00547969 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.8291 5.2158 3.1529 C 0 0 0 0 0 0 1.2848 4.0758 2.3178 C 0 0 0 0 0 0 2.1470 3.0697 1.8365 C 0 0 0 0 0 0 1.6361 2.0152 1.0543 C 0 0 0 0 0 0 0.2623 1.9614 0.7382 C 0 0 0 0 0 0 -0.6015 2.9601 1.2443 C 0 0 0 0 0 0 -0.0920 4.0137 2.0259 C 0 0 0 0 0 0 -0.2437 0.8510 -0.0916 C 0 0 0 0 0 0 -1.0311 0.9648 -1.1070 N 0 0 0 0 0 0 -1.3463 2.2001 -1.5705 N 0 0 0 0 0 0 -2.3024 2.4522 -2.4808 C 0 0 0 0 0 0 -2.9510 1.5657 -3.0362 O 0 0 0 0 0 0 -2.5623 3.9145 -2.8580 C 0 0 0 0 0 0 -2.3996 4.8297 -1.7410 N 0 0 3 0 0 0 -1.2402 5.4744 -1.4845 N 0 0 0 0 0 0 -1.6025 6.1494 -0.4127 C 0 0 0 0 0 0 -2.8789 5.9313 -0.0051 N 0 0 0 0 0 0 -3.3829 5.0935 -0.8536 N 0 0 0 0 0 0 -0.7513 7.0147 0.2654 N 0 0 0 0 0 0 1.3117 6.1463 2.9162 H 0 0 0 0 0 0 1.6903 5.0053 4.2136 H 0 0 0 0 0 0 2.8930 5.3666 2.9684 H 0 0 0 0 0 0 3.2032 3.1026 2.0628 H 0 0 0 0 0 0 2.3088 1.2532 0.6871 H 0 0 0 0 0 0 -1.6631 2.9217 1.0413 H 0 0 0 0 0 0 -0.7640 4.7751 2.3968 H 0 0 0 0 0 0 0.0856 -0.1526 0.1798 H 0 0 0 0 0 0 -0.8319 2.9627 -1.1477 H 0 0 0 0 0 0 -1.8834 4.2033 -3.6600 H 0 0 0 0 0 0 -3.5774 4.0127 -3.2439 H 0 0 0 0 0 0 0.0899 7.3023 -0.2079 H 0 0 0 0 0 0 -1.1774 7.6571 0.9146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00547969 > -13.7158 > 0.000115461 > 1 > ZINC00547969-271 $$$$ ZINC00547970 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.3888 3.4877 0.5733 C 0 0 0 0 0 0 0.9409 3.0725 0.4133 C 0 0 0 0 0 0 0.2324 2.5347 1.5065 C 0 0 0 0 0 0 -1.1135 2.1465 1.3553 C 0 0 0 0 0 0 -1.7656 2.2895 0.1112 C 0 0 0 0 0 0 -1.0483 2.8278 -0.9823 C 0 0 0 0 0 0 0.2972 3.2163 -0.8321 C 0 0 0 0 0 0 -3.1717 1.8749 -0.0155 C 0 0 0 0 0 0 -3.8209 1.9788 -1.1202 N 0 0 0 0 0 0 -5.1095 1.5658 -1.1207 N 0 0 0 0 0 0 -5.9278 1.6504 -2.1854 C 0 0 0 0 0 0 -5.5601 2.0857 -3.2767 O 0 0 0 0 0 0 -7.3651 1.1349 -2.0358 C 0 0 0 0 0 0 -7.9889 1.5121 -0.7778 N 0 0 3 0 0 0 -8.9630 2.4409 -0.6809 N 0 0 0 0 0 0 -9.1850 2.3870 0.6158 C 0 0 0 0 0 0 -8.4137 1.4944 1.2912 N 0 0 0 0 0 0 -7.6680 0.9273 0.3999 N 0 0 0 0 0 0 -10.1257 3.1829 1.2594 N 0 0 0 0 0 0 2.6311 4.3180 -0.0908 H 0 0 0 0 0 0 2.5932 3.8059 1.5960 H 0 0 0 0 0 0 3.0481 2.6530 0.3343 H 0 0 0 0 0 0 0.7174 2.4174 2.4649 H 0 0 0 0 0 0 -1.6410 1.7370 2.2046 H 0 0 0 0 0 0 -1.5266 2.9462 -1.9449 H 0 0 0 0 0 0 0.8300 3.6244 -1.6791 H 0 0 0 0 0 0 -3.6607 1.4688 0.8718 H 0 0 0 0 0 0 -5.4557 1.1997 -0.2435 H 0 0 0 0 0 0 -7.9714 1.5155 -2.8586 H 0 0 0 0 0 0 -7.3647 0.0481 -2.1153 H 0 0 0 0 0 0 -10.5268 3.9534 0.7496 H 0 0 0 0 0 0 -10.1084 3.2170 2.2661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00547970 > -16.0453 > 9.2528e-05 > 1 > ZINC00547970-272 $$$$ ZINC00548421 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.9229 3.9082 0.1109 C 0 0 0 0 0 0 0.5547 2.4748 -0.1290 C 0 0 0 0 0 0 -0.5335 2.0108 0.3860 N 0 0 0 0 0 0 -0.8557 0.7136 0.1515 N 0 0 0 0 0 0 -2.0052 0.1165 0.5023 C 0 0 0 0 0 0 -2.8944 0.6839 1.1363 O 0 0 0 0 0 0 -2.1697 -1.3598 0.1207 C 0 0 0 0 0 0 -1.6437 -1.6800 -1.1993 N 0 0 3 0 0 0 -0.3192 -1.7603 -1.4712 N 0 0 0 0 0 0 -0.3814 -2.0955 -2.7447 C 0 0 0 0 0 0 -1.6390 -2.2171 -3.2413 N 0 0 0 0 0 0 -2.4372 -1.9557 -2.2561 N 0 0 0 0 0 0 0.7433 -2.2965 -3.5373 N 0 0 0 0 0 0 1.4538 1.6447 -0.9503 C 0 0 0 0 0 0 2.3041 0.6991 -0.3407 C 0 0 0 0 0 0 3.1018 -0.1526 -1.1293 C 0 0 0 0 0 0 3.0617 -0.0635 -2.5427 C 0 0 0 0 0 0 2.2319 0.9052 -3.1414 C 0 0 0 0 0 0 1.4322 1.7556 -2.3545 C 0 0 0 0 0 0 3.7697 -0.8840 -3.3914 O 0 0 0 0 0 0 4.6089 -1.8779 -2.8201 C 0 0 0 0 0 0 1.8865 3.9784 0.6151 H 0 0 0 0 0 0 0.9929 4.4517 -0.8312 H 0 0 0 0 0 0 0.1823 4.4128 0.7330 H 0 0 0 0 0 0 -0.1705 0.1863 -0.3782 H 0 0 0 0 0 0 -1.6626 -1.9790 0.8599 H 0 0 0 0 0 0 -3.2277 -1.6230 0.1534 H 0 0 0 0 0 0 1.6140 -1.8946 -3.2215 H 0 0 0 0 0 0 0.5889 -2.3370 -4.5323 H 0 0 0 0 0 0 2.3267 0.6088 0.7363 H 0 0 0 0 0 0 3.7238 -0.8760 -0.6244 H 0 0 0 0 0 0 2.1956 0.9835 -4.2185 H 0 0 0 0 0 0 0.7820 2.4743 -2.8332 H 0 0 0 0 0 0 5.3903 -1.4334 -2.2022 H 0 0 0 0 0 0 4.0357 -2.5891 -2.2235 H 0 0 0 0 0 0 5.0983 -2.4372 -3.6174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC00548421 > -20.3807 > 0.000122468 > 1 > ZINC00548421-273 $$$$ ZINC00548455 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.2085 4.7273 2.1906 C 0 0 0 0 0 0 2.7514 4.7133 2.3007 N 0 0 0 0 0 0 2.1965 5.8188 3.0793 C 0 0 0 0 0 0 1.9777 3.7437 1.7473 C 0 0 0 0 0 0 2.5469 2.5361 1.2765 C 0 0 0 0 0 0 1.7459 1.5377 0.6877 C 0 0 0 0 0 0 0.3583 1.7310 0.5430 C 0 0 0 0 0 0 -0.2222 2.9212 1.0297 C 0 0 0 0 0 0 0.5786 3.9137 1.6246 C 0 0 0 0 0 0 -0.4623 0.6862 -0.0957 C 0 0 0 0 0 0 -1.2810 0.8724 -1.0745 N 0 0 0 0 0 0 -1.3313 2.0863 -1.6804 N 0 0 0 0 0 0 -2.2110 2.4272 -2.6372 C 0 0 0 0 0 0 -3.0771 1.6605 -3.0579 O 0 0 0 0 0 0 -2.0832 3.8249 -3.2521 C 0 0 0 0 0 0 -1.8225 4.8641 -2.2693 N 0 0 3 0 0 0 -0.5984 5.0863 -1.7382 N 0 0 0 0 0 0 -0.8844 6.1139 -0.9643 C 0 0 0 0 0 0 -2.1824 6.5092 -0.9962 N 0 0 0 0 0 0 -2.7744 5.7144 -1.8291 N 0 0 0 0 0 0 0.0571 6.7464 -0.1601 N 0 0 0 0 0 0 4.5243 4.4816 1.1758 H 0 0 0 0 0 0 4.6280 5.7064 2.4251 H 0 0 0 0 0 0 4.6494 4.0007 2.8743 H 0 0 0 0 0 0 1.7391 6.5586 2.4213 H 0 0 0 0 0 0 1.4350 5.4593 3.7730 H 0 0 0 0 0 0 2.9565 6.3241 3.6764 H 0 0 0 0 0 0 3.6064 2.3510 1.3645 H 0 0 0 0 0 0 2.2083 0.6275 0.3338 H 0 0 0 0 0 0 -1.2882 3.0815 0.9482 H 0 0 0 0 0 0 0.0946 4.8162 1.9659 H 0 0 0 0 0 0 -0.3593 -0.3276 0.2928 H 0 0 0 0 0 0 -0.6424 2.7611 -1.3686 H 0 0 0 0 0 0 -1.2764 3.8216 -3.9846 H 0 0 0 0 0 0 -3.0014 4.0684 -3.7879 H 0 0 0 0 0 0 1.0309 6.5149 -0.2834 H 0 0 0 0 0 0 -0.1882 7.6382 0.2396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC00548455 > -15.2834 > 9.93973e-05 > 1 > ZINC00548455-274 $$$$ ZINC00565054 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -3.7152 0.4061 3.6328 C 0 0 0 0 0 0 -2.7070 1.2992 2.9354 C 0 0 0 0 0 0 -1.9833 0.8071 1.8291 C 0 0 0 0 0 0 -1.0595 1.6369 1.1665 C 0 0 0 0 0 0 -0.8252 2.9443 1.6287 C 0 0 0 0 0 0 -1.5432 3.4366 2.7363 C 0 0 0 0 0 0 -2.4968 2.6195 3.3966 C 0 0 0 0 0 0 -3.2408 3.0328 4.4808 O 0 0 0 0 0 0 -3.0702 4.3626 4.9489 C 0 0 0 0 0 0 -0.1568 1.0151 -0.2597 S 0 0 0 0 0 0 -0.5397 -0.3877 -0.4831 O 0 0 0 0 0 0 1.2529 1.3976 -0.1024 O 0 0 0 0 0 0 -0.7691 1.9108 -1.6079 N 0 0 2 0 0 0 -0.5060 3.3546 -1.6849 C 0 0 0 0 0 0 -2.0129 1.4492 -2.2459 C 0 0 0 0 0 0 -3.2737 1.6146 -1.3985 C 0 0 0 0 0 0 -3.7373 2.7358 -1.1954 O 0 0 0 0 0 0 -3.8045 0.5040 -0.8712 N 0 0 0 0 0 0 -4.9271 0.5772 -0.0472 N 0 0 0 0 0 0 -3.4245 0.2532 4.6726 H 0 0 0 0 0 0 -4.7018 0.8702 3.6206 H 0 0 0 0 0 0 -3.7918 -0.5698 3.1529 H 0 0 0 0 0 0 -2.1369 -0.2019 1.4762 H 0 0 0 0 0 0 -0.0918 3.5614 1.1321 H 0 0 0 0 0 0 -1.3420 4.4459 3.0602 H 0 0 0 0 0 0 -3.7373 4.5344 5.7934 H 0 0 0 0 0 0 -2.0503 4.5357 5.2948 H 0 0 0 0 0 0 -3.3208 5.0924 4.1777 H 0 0 0 0 0 0 0.5074 3.5748 -1.3467 H 0 0 0 0 0 0 -0.5976 3.7081 -2.7120 H 0 0 0 0 0 0 -1.2107 3.9095 -1.0646 H 0 0 0 0 0 0 -2.1627 1.9869 -3.1822 H 0 0 0 0 0 0 -1.8937 0.4025 -2.5287 H 0 0 0 0 0 0 -3.3683 -0.3964 -1.0245 H 0 0 0 0 0 0 -4.6314 0.8767 0.8811 H 0 0 0 0 0 0 -5.5309 1.3164 -0.4081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00565054 > -19.69 > 0.000113562 > 1 > 13_R_10_15_14 > 13_R_10_15_14 > ZINC00565054-275 $$$$ ZINC00568640 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.6350 2.7452 -3.9487 C 0 0 0 0 0 0 -2.4693 2.4177 -3.3861 N 0 0 0 0 0 0 -1.5560 2.7383 -3.6725 H 0 0 0 0 0 0 -2.7329 1.4748 -2.4024 C 0 0 0 0 0 0 -4.1005 1.2898 -2.4249 C 0 0 0 0 0 0 -4.6701 2.1065 -3.4179 N 0 0 0 0 0 0 -4.8945 0.3952 -1.5337 C 0 0 0 0 0 0 -4.4903 -0.0387 -0.4570 O 0 0 0 0 0 0 -6.0989 0.1214 -2.0418 N 0 0 0 0 0 0 -7.1174 -0.7228 -1.4342 C 0 0 0 0 0 0 -6.8901 -2.2004 -1.8125 C 0 0 0 0 0 0 -7.9971 -3.1031 -1.2445 C 0 0 0 0 0 0 -9.3897 -2.6285 -1.6892 C 0 0 0 0 0 0 -9.6202 -1.1576 -1.3074 C 0 0 0 0 0 0 -8.5160 -0.2533 -1.8786 C 0 0 0 0 0 0 -1.6260 0.8693 -1.6478 C 0 0 0 0 0 0 -1.4773 -0.3488 -1.6010 O 0 0 0 0 0 0 -0.8099 1.7285 -1.0255 N 0 0 0 0 0 0 0.2757 1.2603 -0.2899 N 0 0 0 0 0 0 -3.7278 3.4494 -4.7636 H 0 0 0 0 0 0 -6.2866 0.5877 -2.9188 H 0 0 0 0 0 0 -7.0530 -0.6257 -0.3477 H 0 0 0 0 0 0 -6.8574 -2.3068 -2.8977 H 0 0 0 0 0 0 -5.9204 -2.5360 -1.4408 H 0 0 0 0 0 0 -7.9409 -3.1049 -0.1549 H 0 0 0 0 0 0 -7.8348 -4.1338 -1.5620 H 0 0 0 0 0 0 -10.1587 -3.2560 -1.2368 H 0 0 0 0 0 0 -9.4908 -2.7485 -2.7689 H 0 0 0 0 0 0 -9.6451 -1.0613 -0.2210 H 0 0 0 0 0 0 -10.5951 -0.8277 -1.6681 H 0 0 0 0 0 0 -8.6845 0.7758 -1.5578 H 0 0 0 0 0 0 -8.5808 -0.2528 -2.9677 H 0 0 0 0 0 0 -1.0052 2.7184 -1.0321 H 0 0 0 0 0 0 -0.0111 1.1494 0.6814 H 0 0 0 0 0 0 0.4924 0.3234 -0.6341 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00568640 > -1.07463 > 0.000123258 > 1 > ZINC00568640-276 $$$$ ZINC00568640 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.3906 2.6202 -4.3828 C 0 0 0 0 0 0 -2.3406 2.3738 -3.5731 N 0 0 0 0 0 0 -1.3790 2.6601 -3.7360 H 0 0 0 0 0 0 -2.7619 1.6069 -2.5188 C 0 0 0 0 0 0 -4.0909 1.3532 -2.7068 C 0 0 0 0 0 0 -5.0160 0.6275 -1.7785 C 0 0 0 0 0 0 -4.9650 0.8455 -0.5741 O 0 0 0 0 0 0 -5.8600 -0.2393 -2.3547 N 0 0 0 0 0 0 -6.8297 -1.0484 -1.6215 C 0 0 0 0 0 0 -7.0946 -2.3600 -2.3861 C 0 0 0 0 0 0 -8.1543 -3.2178 -1.6764 C 0 0 0 0 0 0 -9.4593 -2.4339 -1.4672 C 0 0 0 0 0 0 -9.2013 -1.1252 -0.7042 C 0 0 0 0 0 0 -8.1415 -0.2642 -1.4099 C 0 0 0 0 0 0 -1.8797 1.0352 -1.4537 C 0 0 0 0 0 0 -1.8831 -0.1725 -1.2420 O 0 0 0 0 0 0 -1.1173 1.9090 -0.7832 N 0 0 0 0 0 0 -0.2238 1.4542 0.1845 N 0 0 0 0 0 0 -3.3721 3.2043 -5.2918 H 0 0 0 0 0 0 -5.7703 -0.4380 -3.3374 H 0 0 0 0 0 0 -6.4168 -1.3082 -0.6428 H 0 0 0 0 0 0 -7.4345 -2.1461 -3.4004 H 0 0 0 0 0 0 -6.1719 -2.9350 -2.4801 H 0 0 0 0 0 0 -7.7703 -3.5515 -0.7110 H 0 0 0 0 0 0 -8.3528 -4.1214 -2.2545 H 0 0 0 0 0 0 -10.1772 -3.0472 -0.9201 H 0 0 0 0 0 0 -9.9183 -2.2150 -2.4325 H 0 0 0 0 0 0 -8.8707 -1.3536 0.3104 H 0 0 0 0 0 0 -10.1316 -0.5647 -0.6028 H 0 0 0 0 0 0 -7.9543 0.6309 -0.8146 H 0 0 0 0 0 0 -8.5377 0.0751 -2.3678 H 0 0 0 0 0 0 -1.1957 2.9067 -0.9150 H 0 0 0 0 0 0 -0.6171 1.6058 1.1132 H 0 0 0 0 0 0 -0.1141 0.4443 0.0708 H 0 0 0 0 0 0 -4.4664 2.0032 -3.8522 N 0 3 0 0 0 0 -5.4173 2.0437 -4.2061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 35 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC00568640 > 33.7443 > 0.000153931 > 1 > ZINC00568640-277 $$$$ ZINC00568640 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.4077 2.3846 -4.2046 C 0 0 0 0 0 0 -2.3215 2.2746 -3.4504 N 0 0 0 0 0 0 -5.4193 1.8128 -4.0396 H 0 0 0 0 0 0 -2.7526 1.5521 -2.3232 C 0 0 0 0 0 0 -4.0966 1.2596 -2.4497 C 0 0 0 0 0 0 -4.4811 1.8001 -3.6685 N 0 0 0 0 0 0 -5.0947 0.6025 -1.5922 C 0 0 0 0 0 0 -5.1667 0.8571 -0.3951 O 0 0 0 0 0 0 -5.8914 -0.2790 -2.2097 N 0 0 0 0 0 0 -6.9348 -1.0596 -1.5551 C 0 0 0 0 0 0 -7.1394 -2.3881 -2.3082 C 0 0 0 0 0 0 -8.2751 -3.2170 -1.6867 C 0 0 0 0 0 0 -9.5845 -2.4146 -1.6282 C 0 0 0 0 0 0 -9.3867 -1.0901 -0.8742 C 0 0 0 0 0 0 -8.2511 -0.2581 -1.4914 C 0 0 0 0 0 0 -1.8528 1.1536 -1.1995 C 0 0 0 0 0 0 -2.0654 0.2046 -0.4454 O 0 0 0 0 0 0 -0.7760 1.9399 -1.0965 N 0 0 0 0 0 0 0.1836 1.7431 -0.1005 N 0 0 0 0 0 0 -3.4222 2.9078 -5.1505 H 0 0 0 0 0 0 -5.6932 -0.4812 -3.1751 H 0 0 0 0 0 0 -6.6168 -1.2930 -0.5356 H 0 0 0 0 0 0 -7.3713 -2.1938 -3.3563 H 0 0 0 0 0 0 -6.2165 -2.9701 -2.2959 H 0 0 0 0 0 0 -7.9910 -3.5269 -0.6798 H 0 0 0 0 0 0 -8.4245 -4.1332 -2.2592 H 0 0 0 0 0 0 -10.3620 -3.0061 -1.1426 H 0 0 0 0 0 0 -9.9388 -2.2128 -2.6401 H 0 0 0 0 0 0 -9.1579 -1.2955 0.1727 H 0 0 0 0 0 0 -10.3136 -0.5156 -0.8784 H 0 0 0 0 0 0 -8.1060 0.6496 -0.9031 H 0 0 0 0 0 0 -8.5419 0.0644 -2.4918 H 0 0 0 0 0 0 -0.6675 2.6792 -1.7789 H 0 0 0 0 0 0 -0.2925 1.3515 0.7130 H 0 0 0 0 0 0 0.8469 1.0395 -0.4200 H 0 0 0 0 0 0 1 20 1 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 4 1 0 0 0 3 6 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00568640 > 5.33132 > 0.000119714 > 1 > ZINC00568640-278 $$$$ ZINC00575660 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2971 7.4330 -0.0533 C 0 0 0 0 0 0 -1.5077 5.9197 0.0161 C 0 0 0 0 0 0 -0.2370 5.2912 -0.0491 O 0 0 0 0 0 0 -0.1730 3.9130 -0.0050 C 0 0 0 0 0 0 -1.3123 3.0799 0.1043 C 0 0 0 0 0 0 -1.1702 1.6826 0.1404 C 0 0 0 0 0 0 0.1085 1.1031 0.0704 C 0 0 0 0 0 0 1.2653 1.9066 -0.0358 C 0 0 0 0 0 0 1.1107 3.3218 -0.0762 C 0 0 0 0 0 0 2.1903 4.1556 -0.1907 O 0 0 0 0 0 0 2.5766 1.2082 -0.0988 C 0 0 0 0 0 0 3.7186 1.7668 -0.1073 N 0 0 0 0 0 0 4.8706 0.9789 -0.1817 N 0 0 0 0 0 0 6.1174 1.4716 -0.0779 C 0 0 0 0 0 0 7.0440 0.5389 -0.1853 N 0 0 0 0 0 0 6.3074 -0.6127 -0.3672 N 0 0 0 0 0 0 5.0285 -0.3623 -0.3658 N 0 0 0 0 0 0 6.3580 2.8181 0.1276 N 0 0 0 0 0 0 -0.6776 7.7775 0.7750 H 0 0 0 0 0 0 -0.7992 7.7139 -0.9816 H 0 0 0 0 0 0 -2.2477 7.9639 -0.0067 H 0 0 0 0 0 0 -2.1353 5.5986 -0.8167 H 0 0 0 0 0 0 -2.0131 5.6625 0.9482 H 0 0 0 0 0 0 -2.3089 3.4894 0.1609 H 0 0 0 0 0 0 -2.0457 1.0543 0.2229 H 0 0 0 0 0 0 0.1919 0.0257 0.1019 H 0 0 0 0 0 0 3.0002 3.6726 -0.2694 H 0 0 0 0 0 0 2.5063 0.1168 -0.1356 H 0 0 0 0 0 0 5.5991 3.4595 0.2874 H 0 0 0 0 0 0 7.3010 3.1454 0.2622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00575660 > -0.0928959 > 9.56525e-05 > 1 > ZINC00575660-279 $$$$ ZINC00588057 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 2.4957 5.7323 0.1921 C 0 0 0 0 0 0 2.6562 4.2183 0.0452 C 0 0 0 0 0 0 1.3659 3.6267 0.0842 O 0 0 0 0 0 0 1.2687 2.2581 -0.0400 C 0 0 0 0 0 0 -0.0258 1.7057 -0.0088 C 0 0 0 0 0 0 -0.2254 0.3173 -0.1284 C 0 0 0 0 0 0 0.8799 -0.5510 -0.2896 C 0 0 0 0 0 0 2.1789 -0.0019 -0.3101 C 0 0 0 0 0 0 2.3754 1.3876 -0.1907 C 0 0 0 0 0 0 0.7690 -1.9647 -0.3989 N 0 0 0 0 0 0 -0.3025 -2.7180 -0.6996 C 0 0 0 0 0 0 -1.4197 -2.2761 -0.9604 O 0 0 0 0 0 0 -0.0549 -4.2249 -0.7235 C 0 0 0 0 0 0 -1.3355 -5.0435 -0.9888 C 0 0 0 0 0 0 -1.0920 -6.5497 -0.9692 C 0 0 0 0 0 0 0.0389 -7.0062 -0.7995 O 0 0 0 0 0 0 -2.1639 -7.3323 -1.1441 N 0 0 0 0 0 0 -2.0332 -8.7187 -1.1276 N 0 0 0 0 0 0 3.4637 6.2327 0.1679 H 0 0 0 0 0 0 1.8864 6.1393 -0.6151 H 0 0 0 0 0 0 2.0111 5.9827 1.1360 H 0 0 0 0 0 0 3.2758 3.8347 0.8573 H 0 0 0 0 0 0 3.1507 3.9920 -0.9008 H 0 0 0 0 0 0 -0.8788 2.3574 0.1108 H 0 0 0 0 0 0 -1.2376 -0.0550 -0.0857 H 0 0 0 0 0 0 3.0420 -0.6410 -0.4241 H 0 0 0 0 0 0 3.3871 1.7609 -0.2173 H 0 0 0 0 0 0 1.6265 -2.4776 -0.2722 H 0 0 0 0 0 0 0.6882 -4.4430 -1.4918 H 0 0 0 0 0 0 0.3792 -4.5204 0.2329 H 0 0 0 0 0 0 -2.0898 -4.8049 -0.2377 H 0 0 0 0 0 0 -1.7551 -4.7722 -1.9585 H 0 0 0 0 0 0 -3.0836 -6.9332 -1.2698 H 0 0 0 0 0 0 -1.8536 -9.0451 -2.0755 H 0 0 0 0 0 0 -1.2017 -8.9407 -0.5784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC00588057 > -21.0417 > 0.000139073 > 1 > ZINC00588057-280 $$$$ ZINC00595863 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -5.3245 -0.9734 0.3633 C 0 0 0 0 0 0 -4.3288 -0.0175 0.0401 O 0 0 0 0 0 0 -4.8351 1.0388 -0.7748 C 0 0 0 0 0 0 -3.7141 2.0333 -1.0869 C 0 0 0 0 0 0 -3.9404 2.9967 -1.8157 O 0 0 0 0 0 0 -2.5279 1.7545 -0.5234 N 0 0 0 0 0 0 -1.2838 2.4390 -0.6004 C 0 0 0 0 0 0 -1.1383 3.7520 -1.1077 C 0 0 0 0 0 0 0.1313 4.3606 -1.1439 C 0 0 0 0 0 0 1.2615 3.6679 -0.6670 C 0 0 0 0 0 0 1.1334 2.3660 -0.1416 C 0 0 0 0 0 0 -0.1457 1.7581 -0.1173 C 0 0 0 0 0 0 2.3212 1.7312 0.3164 N 0 0 0 0 0 0 2.4906 0.6167 1.0461 C 0 0 0 0 0 0 1.5837 -0.0951 1.4717 O 0 0 0 0 0 0 3.9463 0.2559 1.3527 C 0 0 0 0 0 0 4.8136 1.2480 0.8039 O 0 0 0 0 0 0 6.1800 0.9671 1.0577 C 0 0 0 0 0 0 0.2778 5.7069 -1.6707 C 0 0 0 0 0 0 0.3981 6.7785 -2.0889 N 0 0 0 0 0 0 -4.8925 -1.7581 0.9847 H 0 0 0 0 0 0 -6.1444 -0.5177 0.9203 H 0 0 0 0 0 0 -5.7296 -1.4417 -0.5349 H 0 0 0 0 0 0 -5.6427 1.5652 -0.2638 H 0 0 0 0 0 0 -5.2301 0.6447 -1.7124 H 0 0 0 0 0 0 -2.5520 0.8904 0.0038 H 0 0 0 0 0 0 -1.9869 4.3132 -1.4711 H 0 0 0 0 0 0 2.2292 4.1491 -0.7008 H 0 0 0 0 0 0 -0.2722 0.7558 0.2625 H 0 0 0 0 0 0 3.2042 2.1808 0.1104 H 0 0 0 0 0 0 4.0746 0.1894 2.4342 H 0 0 0 0 0 0 4.1652 -0.7244 0.9266 H 0 0 0 0 0 0 6.8031 1.7482 0.6218 H 0 0 0 0 0 0 6.3847 0.9336 2.1287 H 0 0 0 0 0 0 6.4771 0.0152 0.6151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 3 0 0 0 M END > ZINC00595863 > 8.60451 > 6.5654e-05 > 1 > ZINC00595863-281 $$$$ ZINC00617293 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.8414 2.6105 -2.5005 C 0 0 0 0 0 0 2.2140 3.1171 -1.1002 C 0 0 0 0 0 0 1.8988 2.1033 0.0137 C 0 0 1 0 0 0 2.3990 1.1618 -0.2232 H 0 0 0 0 0 0 2.4021 2.5753 1.3845 C 0 0 0 0 0 0 0.4525 1.8772 0.0833 N 0 0 2 0 0 0 -0.1632 0.2925 -0.1536 S 0 0 0 0 0 0 -1.6270 0.4077 -0.1285 O 0 0 0 0 0 0 0.5344 -0.2764 -1.3157 O 0 0 0 0 0 0 0.3788 -0.5578 1.3261 C 0 0 0 0 0 0 1.3186 -1.6016 1.2420 C 0 0 0 0 0 0 1.7531 -2.2456 2.4178 C 0 0 0 0 0 0 1.2512 -1.8474 3.6799 C 0 0 0 0 0 0 0.3067 -0.7987 3.7478 C 0 0 0 0 0 0 -0.1282 -0.1524 2.5737 C 0 0 0 0 0 0 1.6413 -2.4292 4.8298 N 0 0 0 0 0 0 2.7497 -3.7142 5.1226 S 0 0 0 0 0 0 2.6685 -3.9617 6.5662 O 0 0 0 0 0 0 2.4494 -4.7656 4.1437 O 0 0 0 0 0 0 4.3659 -2.9716 4.7430 C 0 0 0 0 0 0 2.3459 1.6701 -2.7256 H 0 0 0 0 0 0 0.7694 2.4377 -2.5975 H 0 0 0 0 0 0 2.1285 3.3321 -3.2655 H 0 0 0 0 0 0 1.7101 4.0649 -0.9048 H 0 0 0 0 0 0 3.2824 3.3383 -1.0888 H 0 0 0 0 0 0 1.9302 3.5123 1.6825 H 0 0 0 0 0 0 2.1928 1.8370 2.1591 H 0 0 0 0 0 0 3.4804 2.7369 1.3720 H 0 0 0 0 0 0 -0.0624 2.5115 -0.5246 H 0 0 0 0 0 0 1.6973 -1.9064 0.2772 H 0 0 0 0 0 0 2.4624 -3.0543 2.3259 H 0 0 0 0 0 0 -0.0926 -0.4768 4.6988 H 0 0 0 0 0 0 -0.8473 0.6529 2.6150 H 0 0 0 0 0 0 1.0944 -2.2076 5.6472 H 0 0 0 0 0 0 4.5237 -2.1132 5.3914 H 0 0 0 0 0 0 5.1324 -3.7206 4.9333 H 0 0 0 0 0 0 4.3960 -2.6744 3.6985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00617293 > 3_R_6_2_5_4 > -67.806 > 5.35696e-05 > 1 > 3_R_6_2_5_4 > 6_R_7_3_29 > 3_R_6_2_5_4 > 6_R_7_3_29 > ZINC00617293-282 $$$$ ZINC00617296 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -4.6935 1.6072 2.2898 C 0 0 0 0 0 0 -5.7745 2.6201 2.6936 C 0 0 0 0 0 0 -5.9025 3.8015 1.7159 C 0 0 2 0 0 0 -4.9263 4.2778 1.6112 H 0 0 0 0 0 0 -6.8895 4.8634 2.2175 C 0 0 0 0 0 0 -6.3430 3.3207 0.4045 N 0 0 1 0 0 0 -5.5546 3.8435 -1.0289 S 0 0 0 0 0 0 -5.3345 5.2920 -0.9098 O 0 0 0 0 0 0 -6.3097 3.2743 -2.1532 O 0 0 0 0 0 0 -3.9765 3.0014 -0.9334 C 0 0 0 0 0 0 -3.8585 1.6865 -1.4205 C 0 0 0 0 0 0 -2.6242 1.0138 -1.3212 C 0 0 0 0 0 0 -1.5068 1.6501 -0.7360 C 0 0 0 0 0 0 -1.6365 2.9765 -0.2603 C 0 0 0 0 0 0 -2.8685 3.6522 -0.3607 C 0 0 0 0 0 0 -0.3494 0.9668 -0.6592 N 0 0 0 0 0 0 1.1021 1.3202 0.1967 S 0 0 0 0 0 0 0.7046 1.9302 1.4712 O 0 0 0 0 0 0 1.8801 0.0776 0.1493 O 0 0 0 0 0 0 1.9133 2.5660 -0.8509 C 0 0 0 0 0 0 -4.5975 0.8250 3.0433 H 0 0 0 0 0 0 -4.9276 1.1205 1.3436 H 0 0 0 0 0 0 -3.7191 2.0867 2.1899 H 0 0 0 0 0 0 -5.5290 3.0059 3.6844 H 0 0 0 0 0 0 -6.7345 2.1128 2.8013 H 0 0 0 0 0 0 -7.8933 4.4543 2.3366 H 0 0 0 0 0 0 -6.5779 5.2693 3.1803 H 0 0 0 0 0 0 -6.9534 5.6978 1.5173 H 0 0 0 0 0 0 -6.5899 2.3346 0.3632 H 0 0 0 0 0 0 -4.7159 1.2033 -1.8663 H 0 0 0 0 0 0 -2.5485 0.0040 -1.6983 H 0 0 0 0 0 0 -0.8058 3.4916 0.1978 H 0 0 0 0 0 0 -2.9732 4.6629 0.0065 H 0 0 0 0 0 0 -0.3920 -0.0023 -0.9337 H 0 0 0 0 0 0 1.2836 3.4481 -0.9273 H 0 0 0 0 0 0 2.8615 2.8311 -0.3870 H 0 0 0 0 0 0 2.0943 2.1402 -1.8350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC00617296 > 3_S_6_2_5_4 > -68.8814 > 6.15609e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_29 > 3_S_6_2_5_4 > 6_S_7_3_29 > ZINC00617296-283 $$$$ ZINC00730773 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.3468 1.3921 -0.7156 C 0 0 0 0 0 0 0.9610 2.0547 -0.6575 C 0 0 0 0 0 0 -0.0661 1.2108 0.1042 C 0 0 0 0 0 0 0.2956 0.5691 1.0872 O 0 0 0 0 0 0 -1.3194 1.2468 -0.3787 N 0 0 0 0 0 0 -2.4837 0.5919 0.0796 C 0 0 0 0 0 0 -3.6492 0.8057 -0.6091 N 0 0 0 0 0 0 -4.4658 0.0457 0.1087 C 0 0 0 0 0 0 -5.8247 -0.1441 -0.1150 N 0 0 0 0 0 0 -6.2874 0.3202 -0.8891 H 0 0 0 0 0 0 -6.5810 -0.9669 0.7066 C 0 0 0 0 0 0 -6.0240 -1.6131 1.7534 C 0 0 0 0 0 0 -4.6015 -1.4331 2.0124 C 0 0 0 0 0 0 -3.9913 -1.9721 2.9364 O 0 0 0 0 0 0 -3.8507 -0.5665 1.1311 N 0 0 0 0 0 0 -2.5412 -0.2226 1.1343 N 0 0 0 0 0 0 -8.0458 -1.0710 0.3328 C 0 0 0 0 0 0 -8.3223 -0.2759 -0.8126 O 0 0 0 0 0 0 -9.6837 -0.3407 -1.2023 C 0 0 0 0 0 0 3.0465 1.9982 -1.2906 H 0 0 0 0 0 0 2.7650 1.2634 0.2839 H 0 0 0 0 0 0 2.2952 0.4072 -1.1812 H 0 0 0 0 0 0 0.6105 2.2423 -1.6728 H 0 0 0 0 0 0 1.0384 3.0242 -0.1646 H 0 0 0 0 0 0 -1.4640 1.8210 -1.1908 H 0 0 0 0 0 0 -6.6075 -2.2548 2.3965 H 0 0 0 0 0 0 -8.2890 -2.1166 0.1350 H 0 0 0 0 0 0 -8.6529 -0.7410 1.1777 H 0 0 0 0 0 0 -9.8437 0.2835 -2.0815 H 0 0 0 0 0 0 -9.9739 -1.3608 -1.4577 H 0 0 0 0 0 0 -10.3396 0.0219 -0.4096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00730773 > -20.1434 > 9.90787e-05 > 1 > ZINC00730773-284 $$$$ ZINC00806176 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0031 1.5735 0.4666 C 0 0 0 0 0 0 0.0470 0.0645 0.2688 C 0 0 0 0 0 0 0.0556 -0.7547 1.4211 C 0 0 0 0 0 0 0.0901 -2.1568 1.3053 C 0 0 0 0 0 0 0.1233 -2.7423 0.0286 C 0 0 0 0 0 0 0.1143 -1.9429 -1.1274 C 0 0 0 0 0 0 0.0712 -0.5317 -1.0259 C 0 0 0 0 0 0 0.0868 0.2874 -2.2901 C 0 0 0 0 0 0 0.7972 1.2868 -2.3883 O 0 0 0 0 0 0 -0.7563 -0.1515 -3.2357 N 0 0 0 0 0 0 -0.9860 0.3602 -4.5284 C 0 0 0 0 0 0 -0.3223 1.4572 -5.1456 C 0 0 0 0 0 0 -0.9128 1.5229 -6.3755 C 0 0 0 0 0 0 -1.8545 0.5496 -6.4976 O 0 0 0 0 0 0 -1.8929 -0.1908 -5.3105 N 0 0 0 0 0 0 -0.7242 2.4191 -7.5494 C 0 0 0 0 0 0 0.1515 -4.5225 -0.1519 S 0 0 0 0 0 0 1.2383 -4.9060 -1.0610 O 0 0 0 0 0 0 0.0029 -5.1374 1.1733 O 0 0 0 0 0 0 -1.3015 -4.8291 -0.9771 N 0 0 0 0 0 0 0.9566 2.0212 0.1832 H 0 0 0 0 0 0 -0.7830 2.0262 -0.1384 H 0 0 0 0 0 0 -0.1908 1.8369 1.5066 H 0 0 0 0 0 0 0.0379 -0.3105 2.4064 H 0 0 0 0 0 0 0.0979 -2.7825 2.1862 H 0 0 0 0 0 0 0.1600 -2.4373 -2.0877 H 0 0 0 0 0 0 -1.3121 -0.9550 -2.9973 H 0 0 0 0 0 0 0.4585 2.0916 -4.7526 H 0 0 0 0 0 0 0.0456 3.1649 -7.3522 H 0 0 0 0 0 0 -0.4249 1.8453 -8.4263 H 0 0 0 0 0 0 -1.6509 2.9414 -7.7868 H 0 0 0 0 0 0 -2.0686 -4.7619 -0.3120 H 0 0 0 0 0 0 -1.2488 -5.7701 -1.3617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00806176 > -34.6826 > 0.000116582 > 1 > ZINC00806176-285 $$$$ ZINC00812230 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.2766 4.6465 -7.7250 C 0 0 0 0 0 0 7.0504 4.8483 -6.4268 C 0 0 0 0 0 0 8.2378 5.1624 -6.4898 O 0 0 0 0 0 0 6.3183 4.6524 -5.1421 C 0 0 0 0 0 0 7.0069 4.8290 -3.9214 C 0 0 0 0 0 0 6.3466 4.6501 -2.6901 C 0 0 0 0 0 0 4.9837 4.2936 -2.6524 C 0 0 0 0 0 0 4.2907 4.1145 -3.8712 C 0 0 0 0 0 0 4.9507 4.2916 -5.1035 C 0 0 0 0 0 0 4.3966 4.1365 -1.4480 N 0 0 0 0 0 0 3.0237 3.7183 -1.2530 C 0 0 2 0 0 0 2.3927 4.3523 -1.8807 H 0 0 0 0 0 0 2.6448 3.8871 0.2336 C 0 0 0 0 0 0 1.1799 3.4698 0.3970 C 0 0 1 0 0 0 0.5369 4.1304 -0.1876 H 0 0 0 0 0 0 1.0191 2.0226 -0.0686 C 0 0 2 0 0 0 1.6116 1.3553 0.5610 H 0 0 0 0 0 0 1.5068 1.9144 -1.5248 C 0 0 0 0 0 0 2.8530 2.3776 -1.6062 O 0 0 0 0 0 0 -0.3496 1.6809 0.0499 O 0 0 0 0 0 0 0.7716 3.5169 1.7458 O 0 0 0 0 0 0 5.4421 5.3446 -7.7818 H 0 0 0 0 0 0 6.9292 4.8207 -8.5802 H 0 0 0 0 0 0 5.8961 3.6274 -7.7853 H 0 0 0 0 0 0 8.0526 5.1044 -3.9242 H 0 0 0 0 0 0 6.9011 4.7954 -1.7746 H 0 0 0 0 0 0 3.2507 3.8262 -3.8817 H 0 0 0 0 0 0 4.3854 4.1410 -6.0107 H 0 0 0 0 0 0 5.0116 4.0087 -0.6579 H 0 0 0 0 0 0 3.3000 3.2706 0.8507 H 0 0 0 0 0 0 2.7814 4.9283 0.5286 H 0 0 0 0 0 0 1.4694 0.8793 -1.8645 H 0 0 0 0 0 0 0.8749 2.4965 -2.1978 H 0 0 0 0 0 0 -0.4483 0.7716 -0.1920 H 0 0 0 0 0 0 -0.0392 3.0204 1.7677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00812230 > 11_S_19_10_13_12 > 14_S_21_16_13_15 > 16_S_20_14_18_17 > 5.64923 > 8.82646e-05 > 1 > 11_S_19_10_13_12 > 14_S_21_16_13_15 > 16_S_20_14_18_17 > 11_S_19_10_13_12 > 14_S_21_16_13_15 > 16_S_20_14_18_17 > ZINC00812230-286 $$$$ ZINC00820731 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 2.9743 2.7798 -0.0624 C 0 0 0 0 0 0 1.9360 1.6722 -0.0661 C 0 0 0 0 0 0 2.3589 0.3278 -0.0970 C 0 0 0 0 0 0 1.4185 -0.7187 -0.1033 C 0 0 0 0 0 0 0.0339 -0.4315 -0.0856 C 0 0 0 0 0 0 -0.3860 0.9145 -0.0422 C 0 0 0 0 0 0 0.5530 1.9674 -0.0368 C 0 0 0 0 0 0 0.0624 3.4041 -0.0006 C 0 0 0 0 0 0 -0.9783 -1.4283 -0.0736 N 0 0 0 0 0 0 -0.9101 -2.7126 -0.4619 C 0 0 0 0 0 0 0.1030 -3.2875 -0.8600 O 0 0 0 0 0 0 -2.2026 -3.5296 -0.3653 C 0 0 1 0 0 0 -2.9087 -3.0406 0.3089 H 0 0 0 0 0 0 -2.8475 -3.7779 -1.7468 C 0 0 2 0 0 0 -2.1310 -4.2822 -2.3996 H 0 0 0 0 0 0 -3.3787 -2.5052 -2.4436 C 0 0 1 0 0 0 -2.6292 -1.7118 -2.4463 H 0 0 0 0 0 0 -3.8400 -2.7461 -3.8890 C 0 0 0 0 0 0 -4.4592 -1.5498 -4.3050 O 0 0 0 0 0 0 -4.5134 -2.0921 -1.7061 O 0 0 0 0 0 0 -3.9443 -4.6438 -1.4914 O 0 0 0 0 0 0 -1.8767 -4.8031 0.1643 O 0 0 0 0 0 0 2.8489 3.4238 -0.9330 H 0 0 0 0 0 0 2.8807 3.3884 0.8372 H 0 0 0 0 0 0 3.9870 2.3768 -0.0889 H 0 0 0 0 0 0 3.4119 0.0870 -0.1139 H 0 0 0 0 0 0 1.7867 -1.7334 -0.1136 H 0 0 0 0 0 0 -1.4404 1.1490 -0.0211 H 0 0 0 0 0 0 0.4364 3.9130 0.8880 H 0 0 0 0 0 0 0.4060 3.9466 -0.8816 H 0 0 0 0 0 0 -1.0264 3.4556 0.0187 H 0 0 0 0 0 0 -1.8954 -1.1071 0.1976 H 0 0 0 0 0 0 -3.0029 -2.9890 -4.5448 H 0 0 0 0 0 0 -4.5565 -3.5674 -3.9466 H 0 0 0 0 0 0 -4.9258 -1.2393 -3.5349 H 0 0 0 0 0 0 -4.9633 -2.9136 -1.5150 H 0 0 0 0 0 0 -3.6189 -5.2394 -0.8192 H 0 0 0 0 0 0 -0.9811 -4.9615 -0.1223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00820731 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 9.28208 > 6.53474e-05 > 1 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC00820731-287 $$$$ ZINC00874830 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3219 -0.1951 -5.4390 C 0 0 0 0 0 0 -2.7129 0.2534 -4.1617 C 0 0 0 0 0 0 -2.8186 1.6342 -3.9095 C 0 0 0 0 0 0 -2.5297 2.5722 -4.9193 C 0 0 0 0 0 0 -2.1387 2.1224 -6.1964 C 0 0 0 0 0 0 -2.0361 0.7398 -6.4554 C 0 0 0 0 0 0 -1.6635 0.3142 -7.6676 N 0 0 0 0 0 0 -3.2849 2.1904 -2.2722 S 0 0 0 0 0 0 -4.5848 1.6016 -1.9259 O 0 0 0 0 0 0 -3.0578 3.6399 -2.1812 O 0 0 0 0 0 0 -2.1221 1.4314 -1.2751 N 0 0 1 0 0 0 -0.7503 1.9242 -1.3153 C 0 0 0 0 0 0 0.0221 1.2918 -0.1554 C 0 0 1 0 0 0 0.0826 0.2085 -0.2808 H 0 0 0 0 0 0 1.4155 1.8711 0.0779 C 0 0 0 0 0 0 1.6318 1.6994 1.5765 C 0 0 0 0 0 0 0.2622 1.2747 2.1136 C 0 0 0 0 0 0 -0.6449 1.5763 1.0638 O 0 0 0 0 0 0 -2.2436 -1.2563 -5.6258 H 0 0 0 0 0 0 -2.9339 -0.4479 -3.3703 H 0 0 0 0 0 0 -2.6094 3.6287 -4.7091 H 0 0 0 0 0 0 -1.9187 2.8467 -6.9673 H 0 0 0 0 0 0 -1.7225 -0.6636 -7.9144 H 0 0 0 0 0 0 -1.5930 0.9569 -8.4437 H 0 0 0 0 0 0 -2.4505 1.4430 -0.3083 H 0 0 0 0 0 0 -0.7557 3.0107 -1.2134 H 0 0 0 0 0 0 -0.2946 1.6838 -2.2763 H 0 0 0 0 0 0 2.1774 1.3729 -0.5222 H 0 0 0 0 0 0 1.4335 2.9330 -0.1712 H 0 0 0 0 0 0 2.3877 0.9452 1.7981 H 0 0 0 0 0 0 1.9551 2.6392 2.0257 H 0 0 0 0 0 0 0.2411 0.2013 2.3088 H 0 0 0 0 0 0 -0.0087 1.7926 3.0342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00874830 > 13_R_18_12_15_14 > -14.9744 > 7.56393e-05 > 1 > 11_R_8_12_25 > 13_R_18_12_15_14 > 11_R_8_12_25 > 13_R_18_12_15_14 > ZINC00874830-288 $$$$ ZINC00874832 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.3774 1.7198 -1.2820 C 0 0 0 0 0 0 -0.6303 0.9239 -0.7018 C 0 0 0 0 0 0 -0.3308 -0.3882 -0.2882 C 0 0 0 0 0 0 0.9704 -0.9068 -0.4363 C 0 0 0 0 0 0 1.9776 -0.1092 -1.0147 C 0 0 0 0 0 0 1.6795 1.2020 -1.4398 C 0 0 0 0 0 0 2.6340 1.9552 -1.9976 N 0 0 0 0 0 0 -1.6250 -1.4075 0.4195 S 0 0 0 0 0 0 -1.0150 -2.5852 1.0543 O 0 0 0 0 0 0 -2.5498 -0.5387 1.1598 O 0 0 0 0 0 0 -2.4737 -1.9624 -0.9593 N 0 0 2 0 0 0 -1.7977 -2.8817 -1.8700 C 0 0 0 0 0 0 -1.8090 -2.2718 -3.2766 C 0 0 2 0 0 0 -2.8213 -2.2933 -3.6841 H 0 0 0 0 0 0 -0.8511 -2.9353 -4.2656 C 0 0 0 0 0 0 -0.4891 -1.7789 -5.1720 C 0 0 0 0 0 0 -0.4069 -0.6269 -4.1777 C 0 0 0 0 0 0 -1.4144 -0.9018 -3.2089 O 0 0 0 0 0 0 0.1376 2.7222 -1.6054 H 0 0 0 0 0 0 -1.6326 1.3065 -0.5782 H 0 0 0 0 0 0 1.1862 -1.9129 -0.1086 H 0 0 0 0 0 0 2.9722 -0.5148 -1.1301 H 0 0 0 0 0 0 3.6022 1.6720 -1.9455 H 0 0 0 0 0 0 2.4820 2.9437 -2.1406 H 0 0 0 0 0 0 -2.8279 -1.1542 -1.4702 H 0 0 0 0 0 0 -0.7747 -3.0505 -1.5318 H 0 0 0 0 0 0 -2.3008 -3.8489 -1.8539 H 0 0 0 0 0 0 0.0439 -3.2967 -3.7571 H 0 0 0 0 0 0 -1.3029 -3.7736 -4.7968 H 0 0 0 0 0 0 0.4402 -1.9340 -5.7210 H 0 0 0 0 0 0 -1.2881 -1.5970 -5.8921 H 0 0 0 0 0 0 0.5647 -0.6210 -3.6819 H 0 0 0 0 0 0 -0.5535 0.3473 -4.6449 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC00874832 > 13_S_18_12_15_14 > -17.9205 > 9.78512e-05 > 1 > 11_S_8_12_25 > 13_S_18_12_15_14 > 11_S_8_12_25 > 13_S_18_12_15_14 > ZINC00874832-289 $$$$ ZINC00895876 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.2248 -0.1140 0.0204 C 0 0 0 0 0 0 0.1059 1.3991 -0.0164 C 0 0 0 0 0 0 -1.1711 1.9872 -0.1568 C 0 0 0 0 0 0 -1.3216 3.3881 -0.1977 C 0 0 0 0 0 0 -0.1549 4.1996 -0.0886 C 0 0 0 0 0 0 1.1227 3.6248 0.0458 C 0 0 0 0 0 0 1.2567 2.2206 0.0816 C 0 0 0 0 0 0 2.6402 1.6107 0.2166 C 0 0 0 0 0 0 -0.6146 5.5049 -0.1482 N 0 0 0 0 0 0 -1.9509 5.3887 -0.2867 C 0 0 0 0 0 0 -2.4618 4.1595 -0.3273 N 0 0 0 0 0 0 0.2200 6.7467 -0.0367 C 0 0 1 0 0 0 0.9279 6.5213 0.7622 H 0 0 0 0 0 0 0.8793 7.1318 -1.3699 C 0 0 2 0 0 0 1.7698 7.7233 -1.1528 H 0 0 0 0 0 0 -0.1948 7.9845 -2.0346 C 0 0 2 0 0 0 0.2496 8.7488 -2.6741 H 0 0 0 0 0 0 -0.9809 8.5860 -0.8515 C 0 0 1 0 0 0 -2.0546 8.5165 -1.0339 H 0 0 0 0 0 0 -0.6187 7.8099 0.2956 O 0 0 0 0 0 0 -0.5953 10.0480 -0.5528 C 0 0 0 0 0 0 -1.6140 10.6686 0.2061 O 0 0 0 0 0 0 -1.0345 7.1626 -2.8472 O 0 0 0 0 0 0 1.1764 6.0538 -2.2276 O 0 0 0 0 0 0 0.6838 -0.4385 0.9544 H 0 0 0 0 0 0 -0.7509 -0.5942 -0.0560 H 0 0 0 0 0 0 0.8371 -0.4686 -0.8089 H 0 0 0 0 0 0 -2.0579 1.3793 -0.2372 H 0 0 0 0 0 0 1.9897 4.2642 0.0949 H 0 0 0 0 0 0 2.8615 0.9747 -0.6408 H 0 0 0 0 0 0 3.4126 2.3782 0.2696 H 0 0 0 0 0 0 2.7052 1.0076 1.1223 H 0 0 0 0 0 0 -2.5905 6.2569 -0.3475 H 0 0 0 0 0 0 0.3603 10.1017 -0.0292 H 0 0 0 0 0 0 -0.4900 10.6150 -1.4786 H 0 0 0 0 0 0 -1.2908 11.4860 0.5551 H 0 0 0 0 0 0 -1.7388 7.6913 -3.1951 H 0 0 0 0 0 0 0.3408 5.8930 -2.6631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00895876 > 12_R_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 37.8746 > 5.04078e-05 > 1 > 12_R_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_R_20_9_14_13 > 14_S_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC00895876-290 $$$$ ZINC00900790 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.5301 4.4510 -0.5324 C 0 0 0 0 0 0 -5.2674 4.2564 0.2322 C 0 0 0 0 0 0 -4.8144 3.2615 1.0510 C 0 0 0 0 0 0 -3.5216 3.7060 1.4298 C 0 0 0 0 0 0 -3.2305 4.8896 0.9085 N 0 0 0 0 0 0 -4.3407 5.2443 0.1351 O 0 0 0 0 0 0 -2.6578 3.0473 2.2729 O 0 0 0 0 0 0 -1.3220 3.4620 2.3168 C 0 0 1 0 0 0 -1.2192 4.5454 2.2359 H 0 0 0 0 0 0 -0.7148 2.9956 3.6597 C 0 0 2 0 0 0 0.3246 3.3301 3.6771 H 0 0 0 0 0 0 -0.7788 1.4675 3.7172 C 0 0 1 0 0 0 -1.8174 1.1299 3.6956 H 0 0 0 0 0 0 0.0050 0.8975 2.5347 C 0 0 2 0 0 0 1.0571 1.1775 2.6123 H 0 0 0 0 0 0 -0.5925 1.4516 1.2183 C 0 0 1 0 0 0 -1.6186 1.0965 1.1039 H 0 0 0 0 0 0 -0.5601 2.8853 1.2906 O 0 0 0 0 0 0 0.2255 1.0387 -0.0165 C 0 0 0 0 0 0 -0.5212 1.2692 -1.1985 O 0 0 0 0 0 0 -0.1042 -0.5026 2.6566 O 0 0 0 0 0 0 -0.1859 1.0453 4.9299 O 0 0 0 0 0 0 -1.3652 3.5414 4.7965 O 0 0 0 0 0 0 -6.3228 4.5352 -1.5991 H 0 0 0 0 0 0 -7.2109 3.6133 -0.3837 H 0 0 0 0 0 0 -7.0361 5.3620 -0.2132 H 0 0 0 0 0 0 -5.3166 2.3488 1.3290 H 0 0 0 0 0 0 0.4572 -0.0266 0.0310 H 0 0 0 0 0 0 1.1748 1.5742 -0.0522 H 0 0 0 0 0 0 0.0127 1.0459 -1.9452 H 0 0 0 0 0 0 -0.0166 -0.6630 3.5913 H 0 0 0 0 0 0 -0.5261 1.6522 5.5799 H 0 0 0 0 0 0 -1.5535 4.4531 4.6262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00900790 > 8_S_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 18.6308 > 0.000106026 > 1 > 8_S_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > 8_S_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_S_21_12_16_15 > 16_S_18_14_19_17 > ZINC00900790-291 $$$$ ZINC00972974 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.4003 1.7327 1.4634 C 0 0 0 0 0 0 -0.8882 2.0374 1.3052 C 0 0 0 0 0 0 -0.1906 1.7110 2.6485 C 0 0 0 0 0 0 -0.7046 3.5530 1.0201 C 0 0 0 0 0 0 -1.2022 4.3576 2.0760 O 0 0 0 0 0 0 -0.2428 1.2334 0.1154 C 0 0 1 0 0 0 0.7443 1.6266 -0.1081 H 0 0 0 0 0 0 -0.2560 -0.3157 0.2647 C 0 0 0 0 0 0 -1.3372 -0.8329 -0.0441 O 0 0 0 0 0 0 0.8345 -1.0415 0.6470 N 0 0 0 0 0 0 2.0473 -0.5338 1.0193 C 0 0 0 0 0 0 2.4340 0.6301 1.1127 O 0 0 0 0 0 0 2.9226 -1.6822 1.3479 C 0 0 0 0 0 0 4.2594 -1.7106 1.7802 C 0 0 0 0 0 0 4.8291 -2.9849 2.0181 C 0 0 0 0 0 0 4.0678 -4.1685 1.8235 C 0 0 0 0 0 0 2.7223 -4.0999 1.3876 C 0 0 0 0 0 0 2.1911 -2.8189 1.1616 C 0 0 0 0 0 0 0.8406 -2.4088 0.7107 C 0 0 0 0 0 0 -0.0451 -3.2283 0.4640 O 0 0 0 0 0 0 -0.9682 1.5217 -1.0664 O 0 0 0 0 0 0 -2.5908 0.6835 1.6870 H 0 0 0 0 0 0 -2.8358 2.3089 2.2805 H 0 0 0 0 0 0 -2.9629 1.9896 0.5658 H 0 0 0 0 0 0 0.8608 1.9969 2.6331 H 0 0 0 0 0 0 -0.6480 2.2566 3.4748 H 0 0 0 0 0 0 -0.2545 0.6549 2.9074 H 0 0 0 0 0 0 0.3502 3.7897 0.8709 H 0 0 0 0 0 0 -1.2191 3.8376 0.1006 H 0 0 0 0 0 0 -1.1272 5.2667 1.8265 H 0 0 0 0 0 0 4.8224 -0.7986 1.9232 H 0 0 0 0 0 0 5.8547 -3.0584 2.3517 H 0 0 0 0 0 0 4.5202 -5.1322 2.0105 H 0 0 0 0 0 0 2.1251 -4.9883 1.2338 H 0 0 0 0 0 0 -1.6955 0.9057 -1.0583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 M END > ZINC00972974 > 6_S_21_8_2_7 > 18.8971 > 9.90174e-05 > 1 > 6_S_21_8_2_7 > 6_S_21_8_2_7 > ZINC00972974-292 $$$$ ZINC00972975 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.5978 0.6755 -1.7348 C 0 0 0 0 0 0 -2.1672 -0.7513 -1.3150 C 0 0 0 0 0 0 -1.3971 -1.3884 -2.5005 C 0 0 0 0 0 0 -3.4498 -1.5827 -1.0396 C 0 0 0 0 0 0 -4.3188 -1.6078 -2.1594 O 0 0 0 0 0 0 -1.3081 -0.7246 0.0041 C 0 0 2 0 0 0 -1.9382 -0.4822 0.8544 H 0 0 0 0 0 0 -0.0137 0.1377 -0.0535 C 0 0 0 0 0 0 0.9387 -0.4360 -0.5973 O 0 0 0 0 0 0 0.0808 1.3855 0.4908 N 0 0 0 0 0 0 -0.9335 2.0816 1.0855 C 0 0 0 0 0 0 -2.1152 1.7861 1.2567 O 0 0 0 0 0 0 -0.3756 3.3802 1.5276 C 0 0 0 0 0 0 -0.9924 4.4556 2.1891 C 0 0 0 0 0 0 -0.1816 5.5797 2.4791 C 0 0 0 0 0 0 1.1900 5.6004 2.1097 C 0 0 0 0 0 0 1.7766 4.4973 1.4431 C 0 0 0 0 0 0 0.9417 3.4002 1.1723 C 0 0 0 0 0 0 1.2398 2.1138 0.5002 C 0 0 0 0 0 0 2.3603 1.8460 0.0645 O 0 0 0 0 0 0 -0.8888 -2.0461 0.2931 O 0 0 0 0 0 0 -1.7483 1.3309 -1.9226 H 0 0 0 0 0 0 -3.1801 0.6579 -2.6571 H 0 0 0 0 0 0 -3.2294 1.1415 -0.9789 H 0 0 0 0 0 0 -1.1072 -2.4180 -2.2907 H 0 0 0 0 0 0 -2.0107 -1.4143 -3.4016 H 0 0 0 0 0 0 -0.4946 -0.8335 -2.7550 H 0 0 0 0 0 0 -3.1941 -2.6118 -0.7809 H 0 0 0 0 0 0 -3.9947 -1.1752 -0.1865 H 0 0 0 0 0 0 -5.0485 -2.1770 -1.9650 H 0 0 0 0 0 0 -2.0383 4.4214 2.4615 H 0 0 0 0 0 0 -0.6109 6.4320 2.9870 H 0 0 0 0 0 0 1.7928 6.4677 2.3396 H 0 0 0 0 0 0 2.8183 4.4929 1.1528 H 0 0 0 0 0 0 -0.0893 -2.1608 -0.2130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 M END > ZINC00972975 > 6_R_21_8_2_7 > 18.8971 > 8.82338e-05 > 1 > 6_R_21_8_2_7 > 6_R_21_8_2_7 > ZINC00972975-293 $$$$ ZINC00978258 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.4998 -0.3422 0.0143 C 0 0 0 0 0 0 -0.0062 -0.0092 0.0017 C 0 0 0 0 0 0 0.1529 1.3987 0.0082 O 0 0 0 0 0 0 1.3891 1.9333 -0.0004 C 0 0 0 0 0 0 2.4090 1.2415 -0.0140 O 0 0 0 0 0 0 1.3634 3.3938 0.0082 C 0 0 0 0 0 0 2.4630 4.2236 0.0027 C 0 0 0 0 0 0 3.8571 4.0037 -0.0116 C 0 0 0 0 0 0 4.6857 5.0801 -0.0132 N 0 0 0 0 0 0 4.1220 6.3350 -0.0007 C 0 0 0 0 0 0 2.7880 6.6266 0.0134 N 0 0 0 0 0 0 2.0260 5.5287 0.0142 N 0 0 0 0 0 0 0.6603 5.4938 0.0268 C 0 0 0 0 0 0 0.2264 4.2266 0.0236 N 0 0 0 0 0 0 -0.1161 6.6343 0.0406 N 0 0 0 0 0 0 5.0718 7.5129 -0.0028 C 0 0 0 0 0 0 4.6773 8.6799 0.0076 O 0 0 0 0 0 0 6.3705 7.1895 -0.0167 N 0 0 0 0 0 0 7.4695 8.1430 -0.0215 C 0 0 0 0 0 0 -1.9830 0.0639 0.9032 H 0 0 0 0 0 0 -2.0002 0.0741 -0.8602 H 0 0 0 0 0 0 -1.6571 -1.4206 0.0097 H 0 0 0 0 0 0 0.4671 -0.4322 -0.8857 H 0 0 0 0 0 0 0.4842 -0.4423 0.8748 H 0 0 0 0 0 0 4.2791 3.0082 -0.0213 H 0 0 0 0 0 0 -1.1232 6.5812 0.0498 H 0 0 0 0 0 0 0.3100 7.5503 0.0419 H 0 0 0 0 0 0 6.5542 6.1936 -0.0242 H 0 0 0 0 0 0 7.4343 8.7760 0.8666 H 0 0 0 0 0 0 8.4262 7.6207 -0.0334 H 0 0 0 0 0 0 7.4178 8.7862 -0.9013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00978258 > 26.0664 > 0.000148398 > 1 > ZINC00978258-294 $$$$ ZINC00978258 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.6549 -0.2514 0.0162 C 0 0 0 0 0 0 -0.1447 -0.0000 0.0030 C 0 0 0 0 0 0 0.0974 1.4000 0.0087 O 0 0 0 0 0 0 1.3650 1.8476 -0.0007 C 0 0 0 0 0 0 2.3658 1.1355 -0.0142 O 0 0 0 0 0 0 1.4264 3.3195 0.0072 C 0 0 0 0 0 0 2.5614 4.1064 0.0011 C 0 0 0 0 0 0 3.9761 3.9850 -0.0129 C 0 0 0 0 0 0 4.7916 5.0639 -0.0143 N 0 0 0 0 0 0 4.1931 6.2861 -0.0017 C 0 0 0 0 0 0 2.8506 6.4834 0.0120 N 0 0 0 0 0 0 2.0640 5.4025 0.0132 N 0 0 0 0 0 0 0.7338 5.4033 0.0257 C 0 0 0 0 0 0 0.0133 6.5195 0.0389 N 0 0 0 0 0 0 5.0744 7.5166 -0.0028 C 0 0 0 0 0 0 4.5960 8.6498 0.0081 O 0 0 0 0 0 0 6.3951 7.2893 -0.0164 N 0 0 0 0 0 0 7.4073 8.3376 -0.0198 C 0 0 0 0 0 0 -2.1209 0.1721 0.9063 H 0 0 0 0 0 0 -2.1381 0.1824 -0.8596 H 0 0 0 0 0 0 -1.8664 -1.3214 0.0121 H 0 0 0 0 0 0 0.3027 -0.4524 -0.8837 H 0 0 0 0 0 0 0.3198 -0.4626 0.8755 H 0 0 0 0 0 0 4.4407 3.0067 -0.0229 H 0 0 0 0 0 0 -0.9969 6.5590 0.0486 H 0 0 0 0 0 0 0.4596 7.4308 0.0399 H 0 0 0 0 0 0 6.6895 6.3230 -0.0247 H 0 0 0 0 0 0 7.3186 8.9659 0.8682 H 0 0 0 0 0 0 8.4075 7.9039 -0.0316 H 0 0 0 0 0 0 7.3022 8.9761 -0.8987 H 0 0 0 0 0 0 0.3183 4.1367 0.0223 N 0 3 0 0 0 0 -0.6393 3.8100 0.0294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00978258 > 13.6113 > 0.000172132 > 1 > ZINC00978258-295 $$$$ ZINC00984902 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 9.4171 -4.6436 -1.7881 C 0 0 0 0 0 0 8.4632 -5.0963 -0.6792 C 0 0 0 0 0 0 7.2240 -4.4253 -0.8281 O 0 0 0 0 0 0 6.2284 -4.6730 0.0449 C 0 0 0 0 0 0 6.3308 -5.4608 0.9868 O 0 0 0 0 0 0 4.9904 -3.8916 -0.2447 C 0 0 0 0 0 0 3.8601 -4.0535 0.5883 C 0 0 0 0 0 0 2.6760 -3.3323 0.3419 C 0 0 0 0 0 0 2.6076 -2.4278 -0.7378 C 0 0 0 0 0 0 3.7247 -2.2730 -1.5842 C 0 0 0 0 0 0 4.9086 -2.9949 -1.3373 C 0 0 0 0 0 0 1.4375 -1.7039 -0.9782 N 0 0 0 0 0 0 1.2803 -0.5535 -0.4044 C 0 0 0 0 0 0 0.1099 0.1273 -0.6685 N 0 0 0 0 0 0 -0.1734 1.3251 -0.1421 C 0 0 0 0 0 0 -1.2324 1.8829 -0.4167 O 0 0 0 0 0 0 0.8161 2.0265 0.8139 C 0 0 0 0 0 0 2.0883 1.1809 1.0379 C 0 0 0 0 0 0 2.9701 1.6148 1.7742 O 0 0 0 0 0 0 2.2351 -0.0080 0.4422 N 0 0 0 0 0 0 9.5933 -3.5689 -1.7389 H 0 0 0 0 0 0 10.3808 -5.1450 -1.6985 H 0 0 0 0 0 0 9.0105 -4.8739 -2.7730 H 0 0 0 0 0 0 8.8903 -4.8730 0.2996 H 0 0 0 0 0 0 8.3090 -6.1752 -0.7322 H 0 0 0 0 0 0 3.8962 -4.7409 1.4222 H 0 0 0 0 0 0 1.8213 -3.4800 0.9868 H 0 0 0 0 0 0 3.6798 -1.6003 -2.4290 H 0 0 0 0 0 0 5.7496 -2.8543 -2.0011 H 0 0 0 0 0 0 -0.5662 -0.2924 -1.2866 H 0 0 0 0 0 0 1.0938 2.9961 0.4003 H 0 0 0 0 0 0 0.3280 2.2071 1.7717 H 0 0 0 0 0 0 3.0805 -0.5303 0.6168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC00984902 > -40.9623 > 9.6263e-05 > 1 > ZINC00984902-296 $$$$ ZINC00991066 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.2492 -2.2896 -0.6294 C 0 0 0 0 0 0 3.5626 -2.5243 -1.9804 C 0 0 0 0 0 0 4.5001 -1.7100 -2.6479 C 0 0 0 0 0 0 5.1383 -0.6342 -1.9654 C 0 0 0 0 0 0 4.8224 -0.4189 -0.6016 C 0 0 0 0 0 0 3.8747 -1.2303 0.0499 C 0 0 0 0 0 0 3.4709 -0.9118 1.7665 S 0 0 0 0 0 0 4.5571 -0.1129 2.3537 O 0 0 0 0 0 0 3.0445 -2.1742 2.3872 O 0 0 0 0 0 0 2.0755 0.1151 1.6647 N 0 0 0 0 0 0 0.7523 -0.4669 1.3608 C 0 0 0 0 0 0 0.3338 -0.1960 -0.0966 C 0 0 0 0 0 0 0.4245 1.2963 -0.4373 C 0 0 0 0 0 0 1.8400 1.8087 -0.1462 C 0 0 0 0 0 0 2.2356 1.5403 1.3169 C 0 0 0 0 0 0 6.1585 0.2429 -2.6473 C 0 0 0 0 0 0 6.7428 -0.1171 -3.6644 O 0 0 0 0 0 0 6.3511 1.4585 -2.1461 N 0 0 0 0 0 0 4.7660 -2.0019 -3.9548 O 0 0 0 0 0 0 2.5354 -2.9124 -0.1103 H 0 0 0 0 0 0 3.0880 -3.3390 -2.5087 H 0 0 0 0 0 0 5.2999 0.3615 -0.0295 H 0 0 0 0 0 0 0.0209 -0.0308 2.0422 H 0 0 0 0 0 0 0.7537 -1.5382 1.5661 H 0 0 0 0 0 0 -0.6845 -0.5519 -0.2580 H 0 0 0 0 0 0 0.9627 -0.7648 -0.7804 H 0 0 0 0 0 0 0.1705 1.4602 -1.4850 H 0 0 0 0 0 0 -0.3016 1.8558 0.1540 H 0 0 0 0 0 0 2.5492 1.3293 -0.8208 H 0 0 0 0 0 0 1.8963 2.8781 -0.3529 H 0 0 0 0 0 0 1.6067 2.1301 1.9851 H 0 0 0 0 0 0 3.2602 1.8628 1.5045 H 0 0 0 0 0 0 5.8484 1.7685 -1.3326 H 0 0 0 0 0 0 7.0191 2.0532 -2.6106 H 0 0 0 0 0 0 5.5146 -1.5045 -4.2760 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC00991066 > -20.1923 > 9.47053e-05 > 1 > ZINC00991066-297 $$$$ ZINC00991123 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.3200 -2.5535 -2.5431 C 0 0 0 0 0 0 0.6575 -3.3647 -1.4397 C 0 0 0 0 0 0 -0.2227 -3.4746 -0.3368 C 0 0 0 0 0 0 -1.4326 -2.7489 -0.3430 C 0 0 0 0 0 0 -1.7548 -1.9216 -1.4338 C 0 0 0 0 0 0 -0.8911 -1.8332 -2.5429 C 0 0 0 0 0 0 -3.2882 -0.9939 -1.4124 S 0 0 0 0 0 0 -4.2985 -1.7967 -0.7077 O 0 0 0 0 0 0 -3.5446 -0.4931 -2.7714 O 0 0 0 0 0 0 -2.9351 0.3836 -0.4155 N 0 0 0 0 0 0 -2.3719 1.6143 -0.9907 C 0 0 0 0 0 0 -0.8573 1.5316 -1.2487 C 0 0 0 0 0 0 0.0093 0.9806 -0.0993 C 0 0 0 0 0 0 -0.5468 1.1991 1.3182 C 0 0 0 0 0 0 -1.5973 0.1446 1.7112 C 0 0 0 0 0 0 -2.9825 0.3078 1.0564 C 0 0 0 0 0 0 0.1297 -4.3043 0.8587 C 0 0 0 0 0 0 -0.1951 -3.9750 1.9924 O 0 0 0 0 0 0 0.7575 -5.4465 0.6143 N 0 0 0 0 0 0 0.9923 -2.4754 -3.3857 H 0 0 0 0 0 0 1.6022 -3.8894 -1.4410 H 0 0 0 0 0 0 -2.1158 -2.8114 0.4927 H 0 0 0 0 0 0 -1.1601 -1.2054 -3.3801 H 0 0 0 0 0 0 -2.5911 2.4542 -0.3310 H 0 0 0 0 0 0 -2.8905 1.8396 -1.9238 H 0 0 0 0 0 0 -0.5143 2.5388 -1.4887 H 0 0 0 0 0 0 -0.6685 0.9489 -2.1498 H 0 0 0 0 0 0 0.1808 -0.0852 -0.2522 H 0 0 0 0 0 0 0.9970 1.4375 -0.1704 H 0 0 0 0 0 0 0.2836 1.1126 2.0200 H 0 0 0 0 0 0 -0.9347 2.2105 1.4422 H 0 0 0 0 0 0 -1.7386 0.1901 2.7918 H 0 0 0 0 0 0 -1.2016 -0.8523 1.5267 H 0 0 0 0 0 0 -3.4682 1.2060 1.4389 H 0 0 0 0 0 0 -3.6265 -0.5198 1.3567 H 0 0 0 0 0 0 0.9471 -5.7232 -0.3338 H 0 0 0 0 0 0 0.9747 -6.0395 1.3986 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC00991123 > -25.5038 > 0.000107424 > 1 > ZINC00991123-298 $$$$ ZINC00997138 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.0979 7.6040 -0.7565 C 0 0 0 0 0 0 0.7659 7.6874 -0.9828 N 0 0 0 0 0 0 0.0230 6.6040 -0.6786 C 0 0 0 0 0 0 0.5979 5.4236 -0.1452 C 0 0 0 0 0 0 0.1321 4.2387 0.2339 N 0 0 0 0 0 0 1.2268 3.5738 0.6424 C 0 0 0 0 0 0 2.3779 4.2633 0.5422 N 0 0 0 0 0 0 2.0023 5.4374 0.0510 C 0 0 0 0 0 0 2.7666 6.5308 -0.2669 N 0 0 0 0 0 0 4.2113 6.5822 -0.0260 C 0 0 0 0 0 0 5.0198 6.5392 -1.3344 C 0 0 1 0 0 0 4.9133 7.4898 -1.8611 H 0 0 0 0 0 0 6.5083 6.2224 -1.1340 C 0 0 0 0 0 0 7.0238 6.0127 -2.4258 O 0 0 0 0 0 0 4.4614 5.5248 -2.1448 O 0 0 0 0 0 0 1.1770 2.3063 1.1006 N 0 0 0 0 0 0 -0.0181 1.4676 1.0152 C 0 0 0 0 0 0 0.1562 0.4092 -0.0903 C 0 0 0 0 0 0 1.3236 -0.3677 0.1693 O 0 0 0 0 0 0 2.5046 0.4308 0.2168 C 0 0 0 0 0 0 2.3692 1.4896 1.3274 C 0 0 0 0 0 0 -1.2939 6.6903 -0.9062 N 0 0 0 0 0 0 2.6717 8.4897 -0.9943 H 0 0 0 0 0 0 4.4492 7.4869 0.5363 H 0 0 0 0 0 0 4.5012 5.7493 0.6177 H 0 0 0 0 0 0 7.0363 7.0349 -0.6333 H 0 0 0 0 0 0 6.6417 5.3154 -0.5423 H 0 0 0 0 0 0 6.3119 5.5639 -2.8763 H 0 0 0 0 0 0 3.5500 5.4762 -1.8892 H 0 0 0 0 0 0 -0.9165 2.0566 0.8288 H 0 0 0 0 0 0 -0.1731 0.9752 1.9759 H 0 0 0 0 0 0 -0.7102 -0.2519 -0.1185 H 0 0 0 0 0 0 0.2295 0.8807 -1.0718 H 0 0 0 0 0 0 3.3610 -0.2143 0.4141 H 0 0 0 0 0 0 2.6781 0.9033 -0.7515 H 0 0 0 0 0 0 2.2815 0.9980 2.2969 H 0 0 0 0 0 0 3.2750 2.0948 1.3762 H 0 0 0 0 0 0 -1.9043 5.9164 -0.6831 H 0 0 0 0 0 0 -1.7098 7.5329 -1.2720 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00997138 > 11_S_15_13_10_12 > -14.414 > 7.61599e-05 > 1 > 11_S_15_13_10_12 > 11_S_15_13_10_12 > ZINC00997138-299 $$$$ ZINC01030670 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.2719 0.0232 0.2912 C 0 0 0 0 0 0 0.0117 1.4108 -0.0290 N 0 0 0 0 0 0 -0.9946 2.2170 0.4869 C 0 0 0 0 0 0 -0.8394 3.4500 -0.0993 C 0 0 0 0 0 0 0.2278 3.4258 -0.9997 N 0 0 0 0 0 0 0.6881 2.1864 -0.8907 C 0 0 0 0 0 0 -1.8578 4.8731 0.1675 S 0 0 0 0 0 0 -3.1133 4.4104 0.7773 O 0 0 0 0 0 0 -1.0214 5.9005 0.8023 O 0 0 0 0 0 0 -2.1947 5.4040 -1.4251 N 0 0 2 0 0 0 -3.0865 4.5994 -2.2565 C 0 0 0 0 0 0 -3.2270 5.2320 -3.6485 C 0 0 0 0 0 0 -4.0144 4.3841 -4.5365 N 0 0 0 0 0 0 -3.3737 3.4959 -5.4937 C 0 0 0 0 0 0 -4.5629 2.8161 -6.1762 C 0 0 0 0 0 0 -5.6923 3.4226 -5.5021 N 0 0 0 0 0 0 -5.3511 4.3117 -4.5758 C 0 0 0 0 0 0 -6.1408 4.9403 -3.8836 O 0 0 0 0 0 0 -0.1899 -0.2354 1.2447 H 0 0 0 0 0 0 -0.1389 -0.6174 -0.4896 H 0 0 0 0 0 0 1.3469 -0.1464 0.3642 H 0 0 0 0 0 0 -1.7270 1.8917 1.2108 H 0 0 0 0 0 0 1.5363 1.8307 -1.4585 H 0 0 0 0 0 0 -1.3082 5.6308 -1.8731 H 0 0 0 0 0 0 -2.6880 3.5870 -2.3340 H 0 0 0 0 0 0 -4.0602 4.5275 -1.7667 H 0 0 0 0 0 0 -3.7036 6.2114 -3.5674 H 0 0 0 0 0 0 -2.2461 5.3993 -4.0943 H 0 0 0 0 0 0 -2.7711 4.0637 -6.2041 H 0 0 0 0 0 0 -2.7321 2.7759 -4.9837 H 0 0 0 0 0 0 -4.5584 1.7355 -6.0259 H 0 0 0 0 0 0 -4.5946 3.0253 -7.2465 H 0 0 0 0 0 0 -6.6556 3.2062 -5.7046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 M END > ZINC01030670 > 4.38731 > 0.00020503 > 1 > 10_S_7_11_24 > 10_S_7_11_24 > ZINC01030670-300 $$$$ ZINC01030670 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.1332 0.0873 0.2203 C 0 0 0 0 0 0 -0.7975 1.5077 0.1086 N 0 0 0 0 0 0 -1.6221 2.5256 -0.2995 C 0 0 0 0 0 0 -0.8727 3.6693 -0.2555 C 0 0 0 0 0 0 0.4157 1.9944 0.4168 C 0 0 0 0 0 0 -1.1499 5.4151 -0.6135 S 0 0 0 0 0 0 -2.5568 5.6668 -0.2858 O 0 0 0 0 0 0 -0.0440 6.1021 0.0659 O 0 0 0 0 0 0 -0.9134 5.5909 -2.3054 N 0 0 1 0 0 0 -1.6071 4.7243 -3.2666 C 0 0 0 0 0 0 -3.1249 4.9894 -3.3393 C 0 0 0 0 0 0 -3.7946 3.9909 -4.1663 N 0 0 0 0 0 0 -4.4355 4.3435 -5.4229 C 0 0 0 0 0 0 -5.0552 3.0168 -5.8704 C 0 0 0 0 0 0 -4.6683 2.1158 -4.8021 N 0 0 0 0 0 0 -3.9613 2.7015 -3.8437 C 0 0 0 0 0 0 -3.5198 2.1484 -2.8368 O 0 0 0 0 0 0 -1.2206 -0.1836 1.2735 H 0 0 0 0 0 0 -2.0831 -0.1057 -0.2813 H 0 0 0 0 0 0 -0.3544 -0.5138 -0.2513 H 0 0 0 0 0 0 -2.6550 2.3880 -0.5961 H 0 0 0 0 0 0 1.2626 1.4310 0.7766 H 0 0 0 0 0 0 -0.9795 6.5792 -2.5509 H 0 0 0 0 0 0 -1.1680 4.8839 -4.2529 H 0 0 0 0 0 0 -1.3974 3.6855 -3.0131 H 0 0 0 0 0 0 -3.5946 4.9462 -2.3581 H 0 0 0 0 0 0 -3.3208 5.9884 -3.7315 H 0 0 0 0 0 0 -5.1957 5.1117 -5.2707 H 0 0 0 0 0 0 -3.7035 4.7120 -6.1433 H 0 0 0 0 0 0 -4.6533 2.6795 -6.8272 H 0 0 0 0 0 0 -6.1420 3.0798 -5.9485 H 0 0 0 0 0 0 -4.9287 1.1417 -4.7761 H 0 0 0 0 0 0 0.3648 3.3142 0.1951 N 0 3 0 0 0 0 1.0977 4.0029 0.3454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 6 1 0 0 0 4 33 1 0 0 0 5 22 1 0 0 0 5 33 2 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC01030670 > -14.4649 > 0.000153287 > 1 > 9_R_6_10_23 > 9_R_6_10_23 > ZINC01030670-301 $$$$ ZINC01051629 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.4539 4.0556 3.4479 C 0 0 0 0 0 0 -1.3651 4.8983 2.1857 C 0 0 0 0 0 0 -2.1267 6.0809 2.0945 C 0 0 0 0 0 0 -2.0684 6.8768 0.9357 C 0 0 0 0 0 0 -1.2464 6.5024 -0.1506 C 0 0 0 0 0 0 -0.4858 5.3159 -0.0535 C 0 0 0 0 0 0 -0.5378 4.5090 1.1052 C 0 0 0 0 0 0 0.1874 3.3773 1.2112 N 0 0 0 0 0 0 0.7722 2.6572 0.0951 C 0 0 2 0 0 0 0.0033 2.5870 -0.6776 H 0 0 0 0 0 0 1.1726 1.2368 0.5590 C 0 0 1 0 0 0 1.3923 0.6426 -0.3301 H 0 0 0 0 0 0 2.3961 1.2982 1.4883 C 0 0 2 0 0 0 2.1272 1.7451 2.4474 H 0 0 0 0 0 0 3.5412 2.0935 0.8576 C 0 0 2 0 0 0 4.3373 2.2364 1.5904 H 0 0 0 0 0 0 3.0396 3.4589 0.3676 C 0 0 0 0 0 0 1.8947 3.2816 -0.4675 O 0 0 0 0 0 0 4.0810 1.3703 -0.2359 O 0 0 0 0 0 0 2.8661 -0.0194 1.6858 O 0 0 0 0 0 0 0.1546 0.6111 1.3097 O 0 0 0 0 0 0 -1.1811 7.3369 -1.3663 N 0 3 0 0 0 0 -0.4671 6.9636 -2.2916 O 0 0 0 0 0 0 -1.8457 8.3681 -1.3960 O 0 5 0 0 0 0 -0.4773 3.9849 3.9273 H 0 0 0 0 0 0 -2.1509 4.4848 4.1679 H 0 0 0 0 0 0 -1.7984 3.0487 3.2088 H 0 0 0 0 0 0 -2.7629 6.3851 2.9132 H 0 0 0 0 0 0 -2.6590 7.7805 0.8816 H 0 0 0 0 0 0 0.1483 5.0381 -0.8822 H 0 0 0 0 0 0 0.0711 2.8059 2.0392 H 0 0 0 0 0 0 2.7837 4.0982 1.2140 H 0 0 0 0 0 0 3.8181 3.9808 -0.1899 H 0 0 0 0 0 0 3.6063 1.6522 -1.0085 H 0 0 0 0 0 0 3.5208 -0.1343 1.0009 H 0 0 0 0 0 0 0.5758 -0.1475 1.6989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01051629 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 5.80733 > 4.47568e-05 > 1 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > 9_S_18_8_11_10 > 11_R_21_9_13_12 > 13_S_20_11_15_14 > 15_S_19_13_17_16 > ZINC01051629-302 $$$$ ZINC01052224 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.5749 2.2914 -7.5707 C 0 0 0 0 0 0 -1.1228 1.8795 -6.1778 C 0 0 0 0 0 0 -1.0973 0.5032 -5.8676 C 0 0 0 0 0 0 -0.7171 0.0623 -4.5879 C 0 0 0 0 0 0 -0.3581 0.9891 -3.5915 C 0 0 0 0 0 0 -0.3811 2.3668 -3.9001 C 0 0 0 0 0 0 -0.7498 2.8290 -5.1838 C 0 0 0 0 0 0 -0.7312 4.2854 -5.4343 N 0 3 0 0 0 0 -1.0328 5.0287 -4.5061 O 0 0 0 0 0 0 -0.3824 4.6908 -6.5382 O 0 5 0 0 0 0 -0.0059 0.5171 -2.3769 N 0 0 0 0 0 0 0.2270 1.3610 -1.2213 C 0 0 2 0 0 0 0.9688 2.1185 -1.4831 H 0 0 0 0 0 0 0.7122 0.5392 -0.0344 C 0 0 0 0 0 0 0.3385 1.4592 1.1070 C 0 0 1 0 0 0 1.0423 2.2913 1.1665 H 0 0 0 0 0 0 -1.0422 1.9481 0.6431 C 0 0 2 0 0 0 -1.7987 1.2038 0.8998 H 0 0 0 0 0 0 -0.9258 2.0040 -0.7825 O 0 0 0 0 0 0 -1.4247 3.3340 1.1899 C 0 0 0 0 0 0 -2.8132 3.5683 1.0374 O 0 0 0 0 0 0 0.3019 0.7529 2.3332 O 0 0 0 0 0 0 -0.7245 2.6313 -8.1629 H 0 0 0 0 0 0 -2.0408 1.4609 -8.1018 H 0 0 0 0 0 0 -2.3070 3.0981 -7.5201 H 0 0 0 0 0 0 -1.3760 -0.2288 -6.6119 H 0 0 0 0 0 0 -0.7077 -0.9980 -4.3807 H 0 0 0 0 0 0 -0.1217 3.1003 -3.1519 H 0 0 0 0 0 0 -0.3049 -0.4247 -2.1699 H 0 0 0 0 0 0 0.1512 -0.3957 0.0220 H 0 0 0 0 0 0 1.7786 0.3241 -0.1092 H 0 0 0 0 0 0 -1.1926 3.3843 2.2546 H 0 0 0 0 0 0 -0.8496 4.1166 0.6940 H 0 0 0 0 0 0 -3.0020 4.4631 1.2735 H 0 0 0 0 0 0 1.1654 0.4192 2.5241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01052224 > 12_S_19_11_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > 35.8605 > 6.15687e-05 > 1 > 12_S_19_11_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > 12_S_19_11_14_13 > 15_S_22_17_14_16 > 17_R_19_15_20_18 > ZINC01052224-303 $$$$ ZINC01070889 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.1014 -1.6073 6.0622 C 0 0 0 0 0 0 2.2158 -0.5603 6.1420 C 0 0 0 0 0 0 2.1435 0.2863 5.0072 O 0 0 0 0 0 0 3.0384 1.2859 4.8723 C 0 0 0 0 0 0 3.9330 1.5193 5.6867 O 0 0 0 0 0 0 2.8149 2.0657 3.6294 C 0 0 0 0 0 0 1.8409 1.8379 2.6995 C 0 0 0 0 0 0 2.0013 2.7902 1.7074 N 0 0 0 0 0 0 3.0362 3.6247 1.9784 N 0 0 0 0 0 0 3.5229 3.1894 3.1220 C 0 0 0 0 0 0 4.5708 3.7907 3.6824 N 0 0 0 0 0 0 1.1887 2.9724 0.5084 C 0 0 2 0 0 0 0.5559 2.0870 0.4379 H 0 0 0 0 0 0 2.0271 3.0376 -0.7911 C 0 0 0 0 0 0 2.4638 4.4721 -1.1700 C 0 0 0 0 0 0 1.3048 5.4692 -0.8570 C 0 0 1 0 0 0 1.5627 6.4950 -1.1245 H 0 0 0 0 0 0 0.1583 5.0589 -1.5337 O 0 0 0 0 0 0 -0.6619 4.3989 -0.5842 C 0 0 0 0 0 0 0.2608 4.2083 0.6202 C 0 0 2 0 0 0 -0.2980 4.1909 1.5567 H 0 0 0 0 0 0 1.0244 5.3884 0.5015 O 0 0 0 0 0 0 2.7677 4.4717 -2.5408 O 0 0 0 0 0 0 3.6117 4.8308 -0.4561 O 0 0 0 0 0 0 1.1340 -2.2732 6.9246 H 0 0 0 0 0 0 0.1193 -1.1343 6.0423 H 0 0 0 0 0 0 1.2006 -2.2181 5.1646 H 0 0 0 0 0 0 3.1904 -1.0495 6.1776 H 0 0 0 0 0 0 2.1122 0.0315 7.0528 H 0 0 0 0 0 0 1.0640 1.0888 2.6648 H 0 0 0 0 0 0 5.0288 4.5645 3.2254 H 0 0 0 0 0 0 4.9708 3.4494 4.5460 H 0 0 0 0 0 0 2.8827 2.3627 -0.7500 H 0 0 0 0 0 0 1.3980 2.6561 -1.5966 H 0 0 0 0 0 0 -1.0702 3.4642 -0.9699 H 0 0 0 0 0 0 -1.4933 5.0562 -0.3265 H 0 0 0 0 0 0 2.9990 5.3560 -2.7744 H 0 0 0 0 0 0 3.4417 4.5909 0.4580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC01070889 > 12_R_8_20_14_13 > 16_S_22_18_15_17 > 20_R_22_19_12_21 > -7.42316 > 9.73923e-05 > 1 > 12_R_8_20_14_13 > 16_S_22_18_15_17 > 20_R_22_19_12_21 > 12_R_8_20_14_13 > 16_S_22_18_15_17 > 20_R_22_19_12_21 > ZINC01070889-304 $$$$ ZINC01081592 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.8664 1.9608 2.0399 C 0 0 0 0 0 0 -5.2808 3.2933 1.6014 C 0 0 0 0 0 0 -6.0997 4.4406 1.6251 C 0 0 0 0 0 0 -5.5882 5.6886 1.2253 C 0 0 0 0 0 0 -4.2485 5.8088 0.7945 C 0 0 0 0 0 0 -3.4325 4.6560 0.7734 C 0 0 0 0 0 0 -3.9346 3.3958 1.1732 C 0 0 0 0 0 0 -3.1686 2.2830 1.1536 N 0 0 0 0 0 0 -1.8280 2.2321 0.6018 C 0 0 1 0 0 0 -1.2167 3.0045 1.0753 H 0 0 0 0 0 0 -1.1957 0.8655 0.8119 C 0 0 0 0 0 0 -0.0558 0.9273 -0.1872 C 0 0 1 0 0 0 0.2407 -0.0671 -0.5237 H 0 0 0 0 0 0 -0.6796 1.7432 -1.3440 C 0 0 1 0 0 0 -1.0647 1.0413 -2.0855 H 0 0 0 0 0 0 -1.8046 2.4178 -0.7712 O 0 0 0 0 0 0 0.2568 2.7586 -2.0269 C 0 0 0 0 0 0 -0.2245 3.0898 -3.3180 O 0 0 0 0 0 0 1.0702 1.5589 0.4061 O 0 0 0 0 0 0 -3.7089 7.1165 0.3731 N 0 3 0 0 0 0 -4.4717 8.0779 0.3566 O 0 0 0 0 0 0 -2.5228 7.1877 0.0671 O 0 5 0 0 0 0 -5.2795 1.5371 2.8555 H 0 0 0 0 0 0 -6.8928 2.0711 2.3904 H 0 0 0 0 0 0 -5.8702 1.2563 1.2080 H 0 0 0 0 0 0 -7.1279 4.3711 1.9495 H 0 0 0 0 0 0 -6.2295 6.5582 1.2483 H 0 0 0 0 0 0 -2.4149 4.7553 0.4275 H 0 0 0 0 0 0 -3.6721 1.4101 1.1638 H 0 0 0 0 0 0 -1.9072 0.0891 0.5266 H 0 0 0 0 0 0 -0.8912 0.7170 1.8485 H 0 0 0 0 0 0 0.3621 3.6534 -1.4121 H 0 0 0 0 0 0 1.2532 2.3315 -2.1462 H 0 0 0 0 0 0 0.2145 3.8741 -3.6095 H 0 0 0 0 0 0 1.4038 1.0051 1.0964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01081592 > 9_R_16_8_11_10 > 12_S_19_14_11_13 > 14_S_16_12_17_15 > 23.4402 > 5.29167e-05 > 1 > 9_R_16_8_11_10 > 12_S_19_14_11_13 > 14_S_16_12_17_15 > 9_R_16_8_11_10 > 12_S_19_14_11_13 > 14_S_16_12_17_15 > ZINC01081592-305 $$$$ ZINC01081594 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.4079 7.6616 5.2001 C 0 0 0 0 0 0 -2.1724 7.1078 4.5136 C 0 0 0 0 0 0 -2.1907 6.8977 3.1196 C 0 0 0 0 0 0 -1.0594 6.3845 2.4587 C 0 0 0 0 0 0 0.1107 6.0723 3.1857 C 0 0 0 0 0 0 0.1250 6.2794 4.5804 C 0 0 0 0 0 0 -1.0054 6.7955 5.2497 C 0 0 0 0 0 0 -0.9507 7.0064 6.7525 C 0 0 0 0 0 0 1.2224 5.5822 2.6000 N 0 0 0 0 0 0 1.3242 5.2346 1.1919 C 0 0 1 0 0 0 1.0052 6.0920 0.5951 H 0 0 0 0 0 0 2.7750 4.8415 0.8488 C 0 0 2 0 0 0 3.0556 5.3746 -0.0625 H 0 0 0 0 0 0 2.6659 3.3490 0.6027 C 0 0 1 0 0 0 2.7214 2.7978 1.5434 H 0 0 0 0 0 0 1.2589 3.2428 0.0163 C 0 0 2 0 0 0 1.2483 3.6211 -1.0080 H 0 0 0 0 0 0 0.5407 4.1300 0.8698 O 0 0 0 0 0 0 0.6534 1.8337 0.1001 C 0 0 0 0 0 0 -0.4875 1.7351 -0.7339 O 0 0 0 0 0 0 3.7012 2.9521 -0.2719 O 0 0 0 0 0 0 3.6984 5.1014 1.8925 O 0 0 0 0 0 0 -3.7786 6.9573 5.9450 H 0 0 0 0 0 0 -3.1791 8.6050 5.6960 H 0 0 0 0 0 0 -4.2112 7.8459 4.4863 H 0 0 0 0 0 0 -3.0763 7.1238 2.5441 H 0 0 0 0 0 0 -1.1157 6.2222 1.3929 H 0 0 0 0 0 0 1.0134 6.0447 5.1478 H 0 0 0 0 0 0 -1.7155 6.4092 7.2494 H 0 0 0 0 0 0 0.0172 6.7167 7.1622 H 0 0 0 0 0 0 -1.1161 8.0558 6.9968 H 0 0 0 0 0 0 1.8801 5.0931 3.1933 H 0 0 0 0 0 0 0.3980 1.5832 1.1303 H 0 0 0 0 0 0 1.3850 1.0999 -0.2414 H 0 0 0 0 0 0 -0.8914 0.8920 -0.5986 H 0 0 0 0 0 0 4.5078 3.2514 0.1259 H 0 0 0 0 0 0 3.5075 5.9801 2.1922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01081594 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 19.684 > 8.76064e-05 > 1 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01081594-306 $$$$ ZINC01199529 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.0707 0.1860 2.2716 C 0 0 0 0 0 0 2.1491 0.3249 1.0521 C 0 0 1 0 0 0 2.6930 -0.0452 0.1814 H 0 0 0 0 0 0 0.8273 -0.4563 1.1791 C 0 0 2 0 0 0 1.0385 -1.5262 1.2222 H 0 0 0 0 0 0 -0.0585 -0.1625 -0.0411 C 0 0 2 0 0 0 0.4067 -0.5901 -0.9302 H 0 0 0 0 0 0 -0.2567 1.3532 -0.2429 C 0 0 2 0 0 0 -0.7709 1.5524 -1.1848 H 0 0 0 0 0 0 1.1110 2.0829 -0.2628 C 0 0 1 0 0 0 0.9323 3.1582 -0.1949 H 0 0 0 0 0 0 1.8692 1.7097 0.8571 O 0 0 0 0 0 0 1.8074 1.8598 -1.5215 N 0 0 0 0 0 0 2.9118 2.5314 -1.9094 C 0 0 0 0 0 0 3.5028 3.5442 -1.1198 C 0 0 0 0 0 0 4.6557 4.2142 -1.5689 C 0 0 0 0 0 0 5.2289 3.8780 -2.8095 C 0 0 0 0 0 0 4.6544 2.8659 -3.6120 C 0 0 0 0 0 0 3.4956 2.2003 -3.1490 C 0 0 0 0 0 0 5.2534 2.5065 -4.9122 N 0 3 0 0 0 0 6.2483 3.1218 -5.2815 O 0 0 0 0 0 0 4.7304 1.6060 -5.5611 O 0 5 0 0 0 0 -1.0763 1.8550 0.7898 O 0 0 0 0 0 0 -1.3187 -0.7722 0.1388 O 0 0 0 0 0 0 0.1668 -0.0928 2.3869 O 0 0 0 0 0 0 3.2945 -0.8598 2.4825 H 0 0 0 0 0 0 4.0168 0.6970 2.0919 H 0 0 0 0 0 0 2.6301 0.6297 3.1643 H 0 0 0 0 0 0 1.5509 1.0340 -2.0418 H 0 0 0 0 0 0 3.0915 3.8168 -0.1585 H 0 0 0 0 0 0 5.1011 4.9861 -0.9579 H 0 0 0 0 0 0 6.1148 4.3989 -3.1449 H 0 0 0 0 0 0 3.0533 1.4296 -3.7633 H 0 0 0 0 0 0 -0.6784 1.5324 1.5962 H 0 0 0 0 0 0 -1.7311 -0.2671 0.8305 H 0 0 0 0 0 0 0.7678 -0.2469 3.1011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01199529 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 13.4363 > 8.32509e-05 > 1 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_R_12_13_8_11 > ZINC01199529-307 $$$$ ZINC01199551 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.9130 1.8958 -6.0151 C 0 0 0 0 0 0 2.8469 2.9543 -5.4502 C 0 0 0 0 0 0 3.3944 3.9177 -6.3215 C 0 0 0 0 0 0 4.2572 4.9137 -5.8292 C 0 0 0 0 0 0 4.5860 4.9618 -4.4564 C 0 0 0 0 0 0 4.0337 3.9944 -3.5875 C 0 0 0 0 0 0 3.1660 2.9881 -4.0709 C 0 0 0 0 0 0 2.6279 2.0559 -3.2558 N 0 0 0 0 0 0 2.5515 2.1919 -1.8118 C 0 0 2 0 0 0 3.5538 2.3497 -1.4074 H 0 0 0 0 0 0 1.9124 0.9383 -1.1811 C 0 0 1 0 0 0 2.7023 0.3671 -0.6895 H 0 0 0 0 0 0 0.9317 1.5086 -0.1507 C 0 0 1 0 0 0 1.0578 1.0552 0.8333 H 0 0 0 0 0 0 1.2561 3.0102 -0.1226 C 0 0 1 0 0 0 2.0679 3.1728 0.5894 H 0 0 0 0 0 0 1.7473 3.2533 -1.4348 O 0 0 0 0 0 0 0.0719 3.9354 0.2026 C 0 0 0 0 0 0 0.5428 5.1885 0.6674 O 0 0 0 0 0 0 -0.3718 1.2254 -0.6197 O 0 0 0 0 0 0 1.2547 0.1083 -2.1443 O 0 0 0 0 0 0 5.4939 6.0033 -3.9374 N 0 3 0 0 0 0 5.8275 5.9497 -2.7579 O 0 0 0 0 0 0 5.8839 6.8696 -4.7143 O 0 5 0 0 0 0 0.9237 1.9827 -5.5645 H 0 0 0 0 0 0 1.7983 1.9986 -7.0943 H 0 0 0 0 0 0 2.3024 0.8973 -5.8146 H 0 0 0 0 0 0 3.1542 3.9011 -7.3748 H 0 0 0 0 0 0 4.6682 5.6455 -6.5102 H 0 0 0 0 0 0 4.2816 4.0492 -2.5389 H 0 0 0 0 0 0 1.8114 1.5950 -3.6344 H 0 0 0 0 0 0 -0.5673 4.0602 -0.6725 H 0 0 0 0 0 0 -0.5429 3.4937 0.9880 H 0 0 0 0 0 0 -0.1849 5.7909 0.6915 H 0 0 0 0 0 0 -0.1840 0.7037 -1.4027 H 0 0 0 0 0 0 1.9344 -0.2073 -2.7244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01199551 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 16.6968 > 9.29135e-05 > 1 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > 9_S_17_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_17_13_18_16 > ZINC01199551-308 $$$$ ZINC01203468 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.8816 -0.5540 -0.0425 C 0 0 0 0 0 0 2.5229 0.1299 -0.0611 C 0 0 0 0 0 0 2.4779 1.5245 0.1488 C 0 0 0 0 0 0 1.2506 2.2101 0.1702 C 0 0 0 0 0 0 0.0395 1.5095 -0.0166 C 0 0 0 0 0 0 0.0847 0.1193 -0.2343 C 0 0 0 0 0 0 1.3094 -0.5861 -0.2665 C 0 0 0 0 0 0 1.2692 -2.0435 -0.5063 N 0 3 0 0 0 0 0.3151 -2.6659 -0.0498 O 0 0 0 0 0 0 2.1618 -2.5615 -1.1685 O 0 5 0 0 0 0 -1.1657 2.1168 0.0018 N 0 0 0 0 0 0 -1.3473 3.5501 0.1297 C 0 0 2 0 0 0 -0.7758 3.9092 0.9883 H 0 0 0 0 0 0 -2.8313 3.8796 0.2865 C 0 0 2 0 0 0 -3.4351 3.1801 -0.2967 H 0 0 0 0 0 0 -2.8809 5.2665 -0.3125 C 0 0 1 0 0 0 -2.4693 6.0058 0.3776 H 0 0 0 0 0 0 -1.9595 5.0800 -1.5207 C 0 0 2 0 0 0 -2.4858 4.5328 -2.3055 H 0 0 0 0 0 0 -0.9165 4.2548 -0.9929 O 0 0 0 0 0 0 -1.3734 6.3950 -2.0577 C 0 0 0 0 0 0 -0.8041 6.1986 -3.3396 O 0 0 0 0 0 0 -4.2225 5.5675 -0.6320 O 0 0 0 0 0 0 -3.2348 3.9266 1.6349 O 0 0 0 0 0 0 4.1751 -0.8456 -1.0516 H 0 0 0 0 0 0 4.6555 0.1050 0.3520 H 0 0 0 0 0 0 3.8612 -1.4462 0.5843 H 0 0 0 0 0 0 3.3905 2.0842 0.2954 H 0 0 0 0 0 0 1.2629 3.2796 0.3192 H 0 0 0 0 0 0 -0.8324 -0.4319 -0.3834 H 0 0 0 0 0 0 -1.9209 1.6239 -0.4527 H 0 0 0 0 0 0 -2.1689 7.1357 -2.1531 H 0 0 0 0 0 0 -0.6326 6.8009 -1.3681 H 0 0 0 0 0 0 -0.4296 7.0133 -3.6369 H 0 0 0 0 0 0 -4.7181 5.4024 0.1598 H 0 0 0 0 0 0 -2.9721 3.1074 2.0307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01203468 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 31.8632 > 9.80683e-05 > 1 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01203468-309 $$$$ ZINC01203477 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.4340 0.7883 0.0029 C 0 0 0 0 0 0 -1.1955 1.6713 0.0336 C 0 0 0 0 0 0 0.0612 1.0492 0.1913 C 0 0 0 0 0 0 1.2439 1.8095 0.1994 C 0 0 0 0 0 0 1.1899 3.2108 0.0459 C 0 0 0 0 0 0 -0.0633 3.8333 -0.1055 C 0 0 0 0 0 0 -1.2636 3.0866 -0.1071 C 0 0 0 0 0 0 -2.5394 3.8154 -0.2608 N 0 3 0 0 0 0 -2.5433 4.8029 -0.9887 O 0 0 0 0 0 0 -3.5215 3.4276 0.3628 O 0 5 0 0 0 0 2.2965 3.9811 0.0434 N 0 0 0 0 0 0 3.6630 3.4887 0.0891 C 0 0 1 0 0 0 3.7536 2.7425 -0.7030 H 0 0 0 0 0 0 4.6457 4.6595 -0.1859 C 0 0 2 0 0 0 5.6176 4.2248 -0.4263 H 0 0 0 0 0 0 4.7700 5.5780 1.0535 C 0 0 1 0 0 0 3.8792 6.2003 1.1519 H 0 0 0 0 0 0 4.9902 4.7774 2.3437 C 0 0 1 0 0 0 4.9135 5.4435 3.2051 H 0 0 0 0 0 0 3.9651 3.6478 2.4738 C 0 0 0 0 0 0 4.0025 2.8546 1.2891 O 0 0 0 0 0 0 6.2890 4.2043 2.3490 O 0 0 0 0 0 0 5.9195 6.3935 0.9494 O 0 0 0 0 0 0 4.1846 5.4336 -1.2796 O 0 0 0 0 0 0 -2.9993 0.8921 0.9297 H 0 0 0 0 0 0 -3.0838 1.0561 -0.8310 H 0 0 0 0 0 0 -2.1722 -0.2639 -0.1119 H 0 0 0 0 0 0 0.1288 -0.0231 0.3063 H 0 0 0 0 0 0 2.1860 1.2977 0.3311 H 0 0 0 0 0 0 -0.1208 4.9063 -0.2200 H 0 0 0 0 0 0 2.2137 4.9900 -0.0185 H 0 0 0 0 0 0 4.1877 3.0205 3.3377 H 0 0 0 0 0 0 2.9633 4.0498 2.6318 H 0 0 0 0 0 0 6.2093 3.3541 1.9351 H 0 0 0 0 0 0 6.6091 5.8746 1.3528 H 0 0 0 0 0 0 4.1330 4.8741 -2.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01203477 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 25.7368 > 6.49958e-05 > 1 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > 12_R_21_11_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_22_16_20_19 > ZINC01203477-310 $$$$ ZINC01233816 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.1732 -0.8562 0.5443 C 0 0 0 0 0 0 0.0819 -0.0816 0.1754 C 0 0 0 0 0 0 -0.0299 1.2784 -0.1784 C 0 0 0 0 0 0 1.1145 2.0192 -0.5268 C 0 0 0 0 0 0 2.3894 1.4106 -0.5261 C 0 0 0 0 0 0 2.4952 0.0485 -0.1673 C 0 0 0 0 0 0 1.3524 -0.7059 0.1820 C 0 0 0 0 0 0 1.4388 -2.0090 0.5201 N 0 0 0 0 0 0 2.6125 -2.8351 0.3456 C 0 0 1 0 0 0 3.4273 -2.3982 0.9288 H 0 0 0 0 0 0 2.2626 -4.2479 0.8754 C 0 0 2 0 0 0 2.1235 -4.1769 1.9555 H 0 0 0 0 0 0 3.3923 -5.2571 0.5516 C 0 0 1 0 0 0 3.0281 -6.2758 0.6961 H 0 0 0 0 0 0 3.9102 -5.1032 -0.8940 C 0 0 2 0 0 0 4.8048 -5.7110 -1.0391 H 0 0 0 0 0 0 4.1957 -3.6267 -1.2212 C 0 0 2 0 0 0 4.9710 -3.2460 -0.5530 H 0 0 0 0 0 0 2.9819 -2.9182 -0.9992 O 0 0 0 0 0 0 4.6585 -3.3750 -2.6640 C 0 0 0 0 0 0 2.9295 -5.5242 -1.8215 O 0 0 0 0 0 0 4.4630 -5.0899 1.4612 O 0 0 0 0 0 0 1.0280 -4.6848 0.3404 O 0 0 0 0 0 0 3.5919 2.1822 -0.8959 N 0 3 0 0 0 0 4.6788 1.6128 -0.8739 O 0 0 0 0 0 0 3.4499 3.3606 -1.2075 O 0 5 0 0 0 0 -1.3305 -1.6789 -0.1540 H 0 0 0 0 0 0 -1.0840 -1.2674 1.5504 H 0 0 0 0 0 0 -2.0586 -0.2209 0.5196 H 0 0 0 0 0 0 -0.9958 1.7625 -0.1865 H 0 0 0 0 0 0 1.0115 3.0604 -0.7977 H 0 0 0 0 0 0 3.4710 -0.4125 -0.1761 H 0 0 0 0 0 0 0.5835 -2.5543 0.5211 H 0 0 0 0 0 0 4.8772 -2.3178 -2.8155 H 0 0 0 0 0 0 5.5675 -3.9351 -2.8843 H 0 0 0 0 0 0 3.9047 -3.6590 -3.3979 H 0 0 0 0 0 0 2.6482 -4.7293 -2.2594 H 0 0 0 0 0 0 4.1761 -5.3891 2.3119 H 0 0 0 0 0 0 1.2096 -4.9196 -0.5624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01233816 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > 6.17448 > 6.61149e-05 > 1 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > 9_R_19_8_11_10 > 11_S_23_9_13_12 > 13_R_22_11_15_14 > 15_S_21_13_17_16 > 17_R_19_15_20_18 > ZINC01233816-311 $$$$ ZINC01238591 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7116 -1.1816 -2.0312 C 0 0 0 0 0 0 -1.3411 -0.6243 -2.4626 C 0 0 0 0 0 0 -0.3788 -1.7770 -2.7781 C 0 0 0 0 0 0 -1.4316 0.3712 -3.6076 C 0 0 0 0 0 0 -0.5278 1.2623 -4.1625 C 0 0 0 0 0 0 -1.2431 1.7682 -5.2489 N 0 0 0 0 0 0 -2.4800 1.2441 -5.3354 N 0 0 0 0 0 0 -2.5975 0.3943 -4.3759 N 0 0 0 0 0 0 -0.8540 2.6970 -6.2365 C 0 0 0 0 0 0 -1.1078 4.0944 -6.1285 C 0 0 0 0 0 0 -0.6806 4.7162 -7.1953 N 0 0 0 0 0 0 -0.1395 3.7007 -8.0026 O 0 0 0 0 0 0 -0.2669 2.4460 -7.3814 N 0 0 0 0 0 0 -1.7184 4.7792 -5.0687 N 0 0 0 0 0 0 0.9157 1.6606 -3.8957 C 0 0 0 0 0 0 1.8672 0.9215 -4.8495 C 0 0 0 0 0 0 1.4160 1.5024 -2.4530 C 0 0 0 0 0 0 1.1020 3.0388 -4.1394 O 0 0 0 0 0 0 -0.8979 0.0904 -1.3373 O 0 0 0 0 0 0 -3.1669 -1.7669 -2.8311 H 0 0 0 0 0 0 -2.6215 -1.8369 -1.1642 H 0 0 0 0 0 0 -3.4114 -0.3856 -1.7741 H 0 0 0 0 0 0 0.6208 -1.4227 -3.0197 H 0 0 0 0 0 0 -0.2899 -2.4616 -1.9345 H 0 0 0 0 0 0 -0.7338 -2.3502 -3.6350 H 0 0 0 0 0 0 -1.6565 4.3237 -4.1695 H 0 0 0 0 0 0 -1.5715 5.7758 -5.0515 H 0 0 0 0 0 0 2.9089 1.1986 -4.6853 H 0 0 0 0 0 0 1.7946 -0.1577 -4.7137 H 0 0 0 0 0 0 1.6386 1.1271 -5.8950 H 0 0 0 0 0 0 0.7855 2.0462 -1.7489 H 0 0 0 0 0 0 1.4539 0.4604 -2.1433 H 0 0 0 0 0 0 2.4307 1.8831 -2.3319 H 0 0 0 0 0 0 2.0097 3.2548 -3.9808 H 0 0 0 0 0 0 -1.4905 0.8185 -1.2217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01238591 > -20.0564 > 0.000134541 > 1 > ZINC01238591-312 $$$$ ZINC01245602 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.7342 3.5076 -1.9828 C 0 0 0 0 0 0 -0.6024 2.8593 -0.6335 C 0 0 0 0 0 0 -1.6245 2.3480 0.2266 C 0 0 0 0 0 0 -0.9291 1.8823 1.3076 C 0 0 0 0 0 0 0.4078 2.1148 1.0742 N 0 0 0 0 0 0 0.6083 2.7127 -0.1141 N 0 0 0 0 0 0 1.5469 1.8078 1.9107 C 0 0 0 0 0 0 -3.0774 2.3061 0.0480 C 0 0 0 0 0 0 -3.6384 2.7706 -1.0090 N 0 0 0 0 0 0 -4.9858 2.6873 -1.0830 N 0 0 0 0 0 0 -5.7128 3.1707 -2.1065 C 0 0 0 0 0 0 -5.2028 3.7050 -3.0913 O 0 0 0 0 0 0 -7.2370 3.0011 -2.0562 C 0 0 0 0 0 0 -7.8069 3.2592 -0.7437 N 0 0 3 0 0 0 -8.5412 4.3539 -0.4551 N 0 0 0 0 0 0 -8.8215 4.1002 0.8062 C 0 0 0 0 0 0 -8.3054 2.9366 1.2834 N 0 0 0 0 0 0 -7.6776 2.3958 0.2907 N 0 0 0 0 0 0 -9.5767 4.9528 1.6032 N 0 0 0 0 0 0 -1.2047 2.8306 -2.6955 H 0 0 0 0 0 0 -1.3499 4.4051 -1.9248 H 0 0 0 0 0 0 0.2353 3.7961 -2.3894 H 0 0 0 0 0 0 -1.2712 1.4088 2.2158 H 0 0 0 0 0 0 2.0799 2.7269 2.1554 H 0 0 0 0 0 0 1.2203 1.3284 2.8334 H 0 0 0 0 0 0 2.2213 1.1361 1.3788 H 0 0 0 0 0 0 -3.6758 1.8652 0.8471 H 0 0 0 0 0 0 -5.4465 2.2542 -0.2933 H 0 0 0 0 0 0 -7.6979 3.6744 -2.7799 H 0 0 0 0 0 0 -7.4935 1.9854 -2.3564 H 0 0 0 0 0 0 -9.7780 5.8778 1.2590 H 0 0 0 0 0 0 -9.6023 4.7803 2.5954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01245602 > -34.1675 > 8.65044e-05 > 1 > ZINC01245602-313 $$$$ ZINC01274854 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.2992 1.4868 2.6306 C 0 0 0 0 0 0 1.8995 1.7997 1.2750 C 0 0 0 0 0 0 1.2131 1.4812 0.0869 C 0 0 0 0 0 0 1.8219 1.7967 -1.1647 C 0 0 0 0 0 0 3.1018 2.4221 -1.1382 C 0 0 0 0 0 0 3.6832 2.6883 0.1200 C 0 0 0 0 0 0 3.1040 2.3883 1.2948 N 0 0 0 0 0 0 3.8430 2.8028 -2.4231 C 0 0 0 0 0 0 5.1002 3.4146 -2.2261 O 0 0 0 0 0 0 1.1562 1.4899 -2.4661 C 0 0 0 0 0 0 0.0189 0.9359 -2.6024 N 0 0 0 0 0 0 -0.5196 0.6907 -3.8652 C 0 0 0 0 0 0 0.0867 1.0041 -5.0544 N 0 0 0 0 0 0 -0.8408 0.5627 -5.8956 C 0 0 0 0 0 0 -1.9000 0.0361 -5.2823 N 0 0 0 0 0 0 -2.7262 -0.3618 -5.7065 H 0 0 0 0 0 0 -1.7120 0.1089 -3.9458 N 0 0 0 0 0 0 -0.0155 0.8790 0.1910 O 0 0 0 0 0 0 1.1220 0.4155 2.7213 H 0 0 0 0 0 0 1.9573 1.7969 3.4425 H 0 0 0 0 0 0 0.3460 2.0027 2.7440 H 0 0 0 0 0 0 4.6505 3.1599 0.2063 H 0 0 0 0 0 0 4.0013 1.9078 -3.0270 H 0 0 0 0 0 0 3.2272 3.4911 -3.0043 H 0 0 0 0 0 0 5.4855 3.6150 -3.0674 H 0 0 0 0 0 0 1.7175 1.7771 -3.3567 H 0 0 0 0 0 0 -0.7452 0.6248 -6.9705 H 0 0 0 0 0 0 -0.4147 0.6960 -0.6547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 28 1 0 0 0 M END > ZINC01274854 > -34.8316 > 0.000106905 > 1 > ZINC01274854-314 $$$$ ZINC01292790 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.6911 5.3068 -6.0865 C 0 0 0 0 0 0 -5.7934 5.5066 -4.8704 C 0 0 0 0 0 0 -5.5806 6.6517 -4.4753 O 0 0 0 0 0 0 -5.2190 4.2946 -4.2227 C 0 0 0 0 0 0 -5.4963 2.9891 -4.6926 C 0 0 0 0 0 0 -4.9343 1.8706 -4.0484 C 0 0 0 0 0 0 -4.0915 2.0433 -2.9351 C 0 0 0 0 0 0 -3.8018 3.3399 -2.4574 C 0 0 0 0 0 0 -4.3717 4.4549 -3.1031 C 0 0 0 0 0 0 -3.0038 3.5553 -1.3946 N 0 0 0 0 0 0 -2.3442 2.5763 -0.5425 C 0 0 1 0 0 0 -3.0793 1.8401 -0.2108 H 0 0 0 0 0 0 -1.1888 1.8462 -1.2379 C 0 0 0 0 0 0 -0.1107 1.2478 0.1041 S 0 0 0 0 0 0 -0.3596 -0.1803 0.3351 O 0 0 0 0 0 0 1.2448 1.7689 -0.1110 O 0 0 0 0 0 0 -0.9093 2.2049 1.4302 C 0 0 0 0 0 0 -1.7416 3.2558 0.7028 C 0 0 2 0 0 0 -1.0875 4.0722 0.3884 H 0 0 0 0 0 0 -2.7713 3.7685 1.5248 O 0 0 0 0 0 0 -7.5659 4.7149 -5.8195 H 0 0 0 0 0 0 -7.0311 6.2714 -6.4628 H 0 0 0 0 0 0 -6.1454 4.8010 -6.8823 H 0 0 0 0 0 0 -6.1397 2.8230 -5.5442 H 0 0 0 0 0 0 -5.1520 0.8747 -4.4064 H 0 0 0 0 0 0 -3.6869 1.1661 -2.4551 H 0 0 0 0 0 0 -4.1550 5.4517 -2.7442 H 0 0 0 0 0 0 -3.1831 4.4222 -0.9019 H 0 0 0 0 0 0 -0.5900 2.5187 -1.8497 H 0 0 0 0 0 0 -1.4935 0.9969 -1.8440 H 0 0 0 0 0 0 -1.5325 1.5053 1.9854 H 0 0 0 0 0 0 -0.1402 2.6078 2.0857 H 0 0 0 0 0 0 -2.3964 4.3535 2.1662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC01292790 > 11_R_10_13_18_12 > 18_R_20_17_11_19 > -41.0619 > 8.89658e-05 > 1 > 11_R_10_13_18_12 > 18_R_20_17_11_19 > 11_R_10_13_18_12 > 18_R_20_17_11_19 > ZINC01292790-315 $$$$ ZINC01292802 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -7.9824 5.8272 -7.7828 C 0 0 0 0 0 0 -7.1552 6.3961 -6.6267 C 0 0 0 0 0 0 -6.5490 5.3290 -5.9185 O 0 0 0 0 0 0 -5.7690 5.5994 -4.8541 C 0 0 0 0 0 0 -5.5456 6.7413 -4.4482 O 0 0 0 0 0 0 -5.2053 4.3754 -4.2187 C 0 0 0 0 0 0 -5.4905 3.0781 -4.7073 C 0 0 0 0 0 0 -4.9396 1.9461 -4.0775 C 0 0 0 0 0 0 -4.0991 2.0973 -2.9592 C 0 0 0 0 0 0 -3.8012 3.3852 -2.4629 C 0 0 0 0 0 0 -4.3604 4.5137 -3.0946 C 0 0 0 0 0 0 -3.0049 3.5798 -1.3946 N 0 0 0 0 0 0 -2.3523 2.5836 -0.5572 C 0 0 1 0 0 0 -3.0926 1.8475 -0.2370 H 0 0 0 0 0 0 -1.2014 1.8561 -1.2630 C 0 0 0 0 0 0 -0.1255 1.2338 0.0700 S 0 0 0 0 0 0 -0.3786 -0.1969 0.2798 O 0 0 0 0 0 0 1.2317 1.7540 -0.1365 O 0 0 0 0 0 0 -0.9211 2.1733 1.4103 C 0 0 0 0 0 0 -1.7459 3.2404 0.6983 C 0 0 2 0 0 0 -1.0861 4.0568 0.3963 H 0 0 0 0 0 0 -2.7723 3.7482 1.5276 O 0 0 0 0 0 0 -8.4616 6.6274 -8.3468 H 0 0 0 0 0 0 -7.3553 5.2612 -8.4720 H 0 0 0 0 0 0 -8.7643 5.1623 -7.4152 H 0 0 0 0 0 0 -7.7933 6.9718 -5.9545 H 0 0 0 0 0 0 -6.3875 7.0705 -7.0091 H 0 0 0 0 0 0 -6.1334 2.9367 -5.5646 H 0 0 0 0 0 0 -5.1644 0.9578 -4.4511 H 0 0 0 0 0 0 -3.7030 1.2105 -2.4904 H 0 0 0 0 0 0 -4.1371 5.5035 -2.7215 H 0 0 0 0 0 0 -3.1837 4.4379 -0.8870 H 0 0 0 0 0 0 -0.5995 2.5331 -1.8667 H 0 0 0 0 0 0 -1.5118 1.0168 -1.8801 H 0 0 0 0 0 0 -1.5495 1.4682 1.9526 H 0 0 0 0 0 0 -0.1510 2.5609 2.0736 H 0 0 0 0 0 0 -2.3930 4.3181 2.1799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 M END > ZINC01292802 > 13_R_12_15_20_14 > 20_R_22_19_13_21 > -45.5171 > 7.49532e-05 > 1 > 13_R_12_15_20_14 > 20_R_22_19_13_21 > 13_R_12_15_20_14 > 20_R_22_19_13_21 > ZINC01292802-316 $$$$ ZINC01319731 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.2707 5.3133 -1.4568 C 0 0 0 0 0 0 -2.7961 3.8982 -1.2826 C 0 0 0 0 0 0 -3.9894 3.6326 -1.4077 O 0 0 0 0 0 0 -1.8305 3.0274 -0.9631 O 0 0 0 0 0 0 -2.1276 1.6385 -0.8189 C 0 0 1 0 0 0 -3.0013 1.3592 -1.4100 H 0 0 0 0 0 0 -0.9123 0.8344 -1.2439 C 0 0 0 0 0 0 -0.1155 0.6965 0.0626 C 0 0 2 0 0 0 0.1943 -0.3288 0.2830 H 0 0 0 0 0 0 -0.9232 1.1784 1.0969 O 0 0 0 0 0 0 -2.2726 1.2120 0.6492 C 0 0 1 0 0 0 -2.6732 0.1962 0.6701 H 0 0 0 0 0 0 -3.1314 2.1232 1.5416 C 0 0 0 0 0 0 -3.4882 1.4366 2.7266 O 0 0 0 0 0 0 1.1456 1.5221 0.0049 N 0 0 0 0 0 0 1.2198 2.7947 0.5510 C 0 0 0 0 0 0 2.3503 3.5331 0.4977 C 0 0 0 0 0 0 3.4828 2.9331 -0.1696 C 0 0 0 0 0 0 3.4010 1.7333 -0.6989 N 0 0 0 0 0 0 2.2647 0.9737 -0.6529 C 0 0 0 0 0 0 2.2141 -0.1367 -1.1752 O 0 0 0 0 0 0 4.6518 3.5748 -0.2773 N 0 0 0 0 0 0 -1.8900 5.6936 -0.5096 H 0 0 0 0 0 0 -1.4647 5.3279 -2.1901 H 0 0 0 0 0 0 -3.0669 5.9722 -1.8028 H 0 0 0 0 0 0 -0.3298 1.2959 -2.0422 H 0 0 0 0 0 0 -1.2070 -0.1643 -1.5669 H 0 0 0 0 0 0 -2.6043 3.0487 1.7762 H 0 0 0 0 0 0 -4.0535 2.3922 1.0248 H 0 0 0 0 0 0 -3.9602 2.0268 3.2946 H 0 0 0 0 0 0 0.3583 3.2267 1.0379 H 0 0 0 0 0 0 2.3677 4.5168 0.9428 H 0 0 0 0 0 0 5.3996 3.0929 -0.7540 H 0 0 0 0 0 0 4.7936 4.4899 0.1174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01319731 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > -21.6615 > 0.000106631 > 1 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > 5_S_4_11_7_6 > 8_S_10_15_7_9 > 11_S_10_5_13_12 > ZINC01319731-317 $$$$ ZINC01347628 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.2452 3.3034 1.8074 C 0 0 0 0 0 0 -0.0138 4.1724 2.1222 C 0 0 1 0 0 0 -0.2412 5.1992 1.8316 H 0 0 0 0 0 0 0.2047 4.1467 3.6518 C 0 0 0 0 0 0 1.4529 4.9101 4.0841 C 0 0 0 0 0 0 2.6524 4.2874 3.3805 C 0 0 0 0 0 0 2.4845 4.3618 1.8583 C 0 0 0 0 0 0 1.2192 3.7509 1.3795 N 0 0 2 0 0 0 1.1710 3.4347 -0.3432 S 0 0 0 0 0 0 0.0596 2.5194 -0.6375 O 0 0 0 0 0 0 2.5350 3.0870 -0.7684 O 0 0 0 0 0 0 0.7787 5.0443 -1.0319 C 0 0 0 0 0 0 1.8135 5.9791 -1.2439 C 0 0 0 0 0 0 1.5112 7.2488 -1.7798 C 0 0 0 0 0 0 0.1757 7.5685 -2.0994 C 0 0 0 0 0 0 -0.8575 6.6303 -1.9019 C 0 0 0 0 0 0 -0.5546 5.3609 -1.3661 C 0 0 0 0 0 0 -0.2224 9.1718 -2.7911 S 0 0 0 0 0 0 -1.1828 9.8528 -1.9146 O 0 0 0 0 0 0 1.0242 9.8214 -3.2150 O 0 0 0 0 0 0 -1.0560 8.7718 -4.2162 N 0 0 0 0 0 0 -1.0122 2.2402 1.8806 H 0 0 0 0 0 0 -2.0608 3.5075 2.5015 H 0 0 0 0 0 0 -1.6453 3.4976 0.8145 H 0 0 0 0 0 0 0.2813 3.1124 3.9923 H 0 0 0 0 0 0 -0.6649 4.5675 4.1585 H 0 0 0 0 0 0 1.5762 4.8526 5.1660 H 0 0 0 0 0 0 1.3631 5.9661 3.8269 H 0 0 0 0 0 0 2.7687 3.2465 3.6871 H 0 0 0 0 0 0 3.5682 4.7998 3.6778 H 0 0 0 0 0 0 3.3353 3.8580 1.3984 H 0 0 0 0 0 0 2.5233 5.4007 1.5305 H 0 0 0 0 0 0 2.8312 5.7122 -0.9972 H 0 0 0 0 0 0 2.2931 7.9760 -1.9471 H 0 0 0 0 0 0 -1.8723 6.8949 -2.1632 H 0 0 0 0 0 0 -1.3340 4.6286 -1.2146 H 0 0 0 0 0 0 -1.5486 9.6027 -4.5371 H 0 0 0 0 0 0 -0.3810 8.4674 -4.9141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01347628 > 2_S_8_4_1_3 > -15.0731 > 0.000128449 > 1 > 2_S_8_4_1_3 > 8_S_9_2_7 > 2_S_8_4_1_3 > 8_S_9_2_7 > ZINC01347628-318 $$$$ ZINC01347632 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.5408 -1.8803 -1.2263 C 0 0 0 0 0 0 2.7201 -0.5536 -1.9867 C 0 0 2 0 0 0 1.7722 -0.3098 -2.4686 H 0 0 0 0 0 0 3.7743 -0.7808 -3.0935 C 0 0 0 0 0 0 4.1000 0.4912 -3.8704 C 0 0 0 0 0 0 4.6076 1.5313 -2.8792 C 0 0 0 0 0 0 3.5494 1.8187 -1.8075 C 0 0 0 0 0 0 3.0891 0.5978 -1.0997 N 0 0 1 0 0 0 2.2236 0.9026 0.3935 S 0 0 0 0 0 0 2.7973 2.1142 0.9975 O 0 0 0 0 0 0 2.1545 -0.3403 1.1744 O 0 0 0 0 0 0 0.5722 1.3073 -0.1798 C 0 0 0 0 0 0 -0.4342 0.3188 -0.1826 C 0 0 0 0 0 0 -1.7288 0.6415 -0.6412 C 0 0 0 0 0 0 -2.0060 1.9508 -1.0838 C 0 0 0 0 0 0 -1.0026 2.9414 -1.0775 C 0 0 0 0 0 0 0.2919 2.6182 -0.6185 C 0 0 0 0 0 0 -3.6477 2.3422 -1.6841 S 0 0 0 0 0 0 -4.6243 2.1403 -0.6075 O 0 0 0 0 0 0 -3.5802 3.6021 -2.4351 O 0 0 0 0 0 0 -3.9299 1.1253 -2.8356 N 0 0 0 0 0 0 1.6272 -1.8979 -0.6357 H 0 0 0 0 0 0 2.4670 -2.7233 -1.9137 H 0 0 0 0 0 0 3.3825 -2.0748 -0.5602 H 0 0 0 0 0 0 3.4246 -1.5450 -3.7890 H 0 0 0 0 0 0 4.6907 -1.1739 -2.6492 H 0 0 0 0 0 0 3.2150 0.8581 -4.3915 H 0 0 0 0 0 0 4.8578 0.2887 -4.6279 H 0 0 0 0 0 0 4.8650 2.4531 -3.4023 H 0 0 0 0 0 0 5.5254 1.1806 -2.4043 H 0 0 0 0 0 0 2.6890 2.3141 -2.2573 H 0 0 0 0 0 0 3.9751 2.5227 -1.0916 H 0 0 0 0 0 0 -0.2097 -0.6763 0.1727 H 0 0 0 0 0 0 -2.5150 -0.1001 -0.6506 H 0 0 0 0 0 0 -1.2329 3.9414 -1.4169 H 0 0 0 0 0 0 1.0715 3.3661 -0.5938 H 0 0 0 0 0 0 -4.9331 1.0801 -3.0031 H 0 0 0 0 0 0 -3.4369 1.3687 -3.6915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01347632 > 2_R_8_4_1_3 > -14.5062 > 0.000154996 > 1 > 2_R_8_4_1_3 > 8_R_9_2_7 > 2_R_8_4_1_3 > 8_R_9_2_7 > ZINC01347632-319 $$$$ ZINC01387084 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 4.9471 4.6630 -0.7487 C 0 0 0 0 0 0 5.0423 3.3032 -0.0290 C 0 0 0 0 0 0 5.6220 3.5590 1.3793 C 0 0 0 0 0 0 6.0319 2.3926 -0.7826 C 0 0 0 0 0 0 3.6531 2.6390 0.0021 C 0 0 0 0 0 0 2.9971 2.3437 -1.2108 C 0 0 0 0 0 0 1.7231 1.7356 -1.2528 C 0 0 0 0 0 0 1.0806 1.4103 -0.0228 C 0 0 0 0 0 0 1.7228 1.6985 1.2164 C 0 0 0 0 0 0 2.9966 2.3073 1.2072 C 0 0 0 0 0 0 1.1350 1.3977 2.5526 C 0 0 0 0 0 0 0.0059 0.8551 2.7668 N 0 0 0 0 0 0 -0.1751 0.7474 4.1796 O 0 0 0 0 0 0 -0.1554 0.8197 -0.0170 O 0 0 0 0 0 0 1.1607 1.4873 -2.6133 C 0 0 0 0 0 0 0.0461 0.9591 -2.9084 N 0 0 0 0 0 0 -0.0749 0.9226 -4.3316 O 0 0 0 0 0 0 4.2378 5.3238 -0.2487 H 0 0 0 0 0 0 5.9111 5.1727 -0.7669 H 0 0 0 0 0 0 4.6227 4.5618 -1.7842 H 0 0 0 0 0 0 5.7486 2.6317 1.9394 H 0 0 0 0 0 0 6.6045 4.0293 1.3227 H 0 0 0 0 0 0 4.9867 4.2262 1.9632 H 0 0 0 0 0 0 5.7372 2.2291 -1.8191 H 0 0 0 0 0 0 7.0338 2.8228 -0.8020 H 0 0 0 0 0 0 6.1059 1.4138 -0.3072 H 0 0 0 0 0 0 3.4870 2.5917 -2.1409 H 0 0 0 0 0 0 3.4646 2.5166 2.1565 H 0 0 0 0 0 0 1.7597 1.6834 3.4051 H 0 0 0 0 0 0 -1.0277 0.3391 4.2491 H 0 0 0 0 0 0 -0.4618 0.6600 0.8696 H 0 0 0 0 0 0 1.8131 1.8113 -3.4302 H 0 0 0 0 0 0 -0.9242 0.5185 -4.4438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 M END > ZINC01387084 > 41.763 > 0.000164465 > 1 > ZINC01387084-320 $$$$ ZINC01393749 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.8716 2.1885 -0.1965 C 0 0 0 0 0 0 -1.4173 2.6097 -0.3048 C 0 0 0 0 0 0 -0.3142 1.8977 -0.0298 C 0 0 0 0 0 0 0.8400 2.7455 -0.2409 C 0 0 0 0 0 0 2.0293 2.4832 -0.0978 O 0 0 0 0 0 0 0.3470 3.9164 -0.6367 N 0 0 0 0 0 0 0.8476 4.7549 -0.8954 H 0 0 0 0 0 0 -1.0474 3.8937 -0.7224 N 0 0 0 0 0 0 -1.9353 5.3384 -0.3853 S 0 0 0 0 0 0 -1.1030 6.4463 -0.8789 O 0 0 0 0 0 0 -3.3111 5.1622 -0.8726 O 0 0 0 0 0 0 -1.9499 5.3941 1.4078 C 0 0 0 0 0 0 -3.1394 5.1226 2.1106 C 0 0 0 0 0 0 -3.1430 5.1500 3.5199 C 0 0 0 0 0 0 -1.9549 5.4526 4.2335 C 0 0 0 0 0 0 -0.7744 5.7285 3.5127 C 0 0 0 0 0 0 -0.7666 5.7028 2.1043 C 0 0 0 0 0 0 -1.8669 5.4996 5.6065 O 0 0 0 0 0 0 -3.0367 5.2290 6.3652 C 0 0 0 0 0 0 -0.2139 0.4755 0.4926 C 0 0 0 0 0 0 0.4103 -0.4805 -0.5307 C 0 0 0 0 0 0 0.3978 -1.7859 0.0045 O 0 0 0 0 0 0 -2.9722 1.1056 -0.2639 H 0 0 0 0 0 0 -3.2978 2.5116 0.7526 H 0 0 0 0 0 0 -3.4612 2.6149 -1.0083 H 0 0 0 0 0 0 -4.0444 4.8933 1.5665 H 0 0 0 0 0 0 -4.0702 4.9362 4.0296 H 0 0 0 0 0 0 0.1331 5.9638 4.0501 H 0 0 0 0 0 0 0.1390 5.9201 1.5575 H 0 0 0 0 0 0 -3.8273 5.9492 6.1500 H 0 0 0 0 0 0 -3.4066 4.2193 6.1818 H 0 0 0 0 0 0 -2.8023 5.3055 7.4269 H 0 0 0 0 0 0 0.3854 0.4847 1.4042 H 0 0 0 0 0 0 -1.2016 0.1178 0.7811 H 0 0 0 0 0 0 -0.1500 -0.4680 -1.4670 H 0 0 0 0 0 0 1.4384 -0.1918 -0.7569 H 0 0 0 0 0 0 0.8591 -2.3650 -0.5850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01393749 > -1.28859 > 7.76447e-05 > 1 > ZINC01393749-321 $$$$ ZINC01394720 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.7895 1.0738 0.5895 C 0 0 0 0 0 0 1.3075 -0.2110 0.2369 O 0 0 0 0 0 0 1.7707 -0.8058 -0.8800 C 0 0 0 0 0 0 2.6239 -0.2902 -1.6035 O 0 0 0 0 0 0 1.1466 -2.1471 -1.1143 C 0 0 0 0 0 0 0.6301 -2.8718 -0.0095 C 0 0 0 0 0 0 0.0543 -4.1456 -0.1789 C 0 0 0 0 0 0 -0.0159 -4.7203 -1.4593 C 0 0 0 0 0 0 0.4827 -4.0144 -2.5683 C 0 0 0 0 0 0 1.0573 -2.7355 -2.4090 C 0 0 0 0 0 0 1.4931 -2.0777 -3.5800 N 0 0 0 0 0 0 2.7300 -2.1328 -4.1973 C 0 0 0 0 0 0 2.5789 -1.3010 -5.2751 C 0 0 0 0 0 0 1.2785 -0.7981 -5.2747 N 0 0 0 0 0 0 0.6370 -1.2755 -4.2560 N 0 0 0 0 0 0 3.5615 -0.8924 -6.3340 C 0 0 0 0 0 0 4.1484 -2.0698 -6.8539 O 0 0 0 0 0 0 3.8994 -2.9154 -3.6943 C 0 0 0 0 0 0 3.6218 -4.2959 -3.5714 O 0 0 0 0 0 0 2.8679 1.0532 0.7522 H 0 0 0 0 0 0 1.5698 1.7993 -0.1950 H 0 0 0 0 0 0 1.3119 1.4109 1.5092 H 0 0 0 0 0 0 0.6809 -2.4618 0.9889 H 0 0 0 0 0 0 -0.3287 -4.6845 0.6760 H 0 0 0 0 0 0 -0.4512 -5.6998 -1.5942 H 0 0 0 0 0 0 0.4320 -4.4536 -3.5547 H 0 0 0 0 0 0 3.0663 -0.3472 -7.1385 H 0 0 0 0 0 0 4.3333 -0.2424 -5.9213 H 0 0 0 0 0 0 4.6295 -1.8421 -7.6332 H 0 0 0 0 0 0 4.7527 -2.7887 -4.3603 H 0 0 0 0 0 0 4.2052 -2.5290 -2.7214 H 0 0 0 0 0 0 4.4218 -4.7426 -3.3427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01394720 > 9.17014 > 9.41586e-05 > 1 > ZINC01394720-322 $$$$ ZINC01395434 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.5347 2.4542 1.9634 C 0 0 0 0 0 0 -7.0216 2.4148 1.7194 C 0 0 0 0 0 0 -6.4703 0.6917 1.4610 S 0 0 0 0 0 0 -7.0958 0.2169 0.2192 O 0 0 0 0 0 0 -6.6965 -0.0303 2.7206 O 0 0 0 0 0 0 -4.7100 0.8237 1.1935 C 0 0 0 0 0 0 -3.8299 0.7712 2.2918 C 0 0 0 0 0 0 -2.4442 0.9152 2.0799 C 0 0 0 0 0 0 -1.9426 1.1131 0.7776 C 0 0 0 0 0 0 -2.8446 1.1909 -0.3180 C 0 0 0 0 0 0 -4.2280 1.0422 -0.1100 C 0 0 0 0 0 0 -2.3636 1.4261 -1.5509 N 0 0 0 0 0 0 -0.9533 1.7250 -1.7642 C 0 0 0 0 0 0 -0.0901 0.9891 -0.7160 C 0 0 2 0 0 0 -0.1426 -0.0865 -0.8929 H 0 0 0 0 0 0 -0.5801 1.2494 0.6090 O 0 0 0 0 0 0 1.3901 1.4000 -0.8000 C 0 0 0 0 0 0 1.9455 1.5406 -1.8904 O 0 0 0 0 0 0 2.0354 1.5870 0.3593 N 0 0 0 0 0 0 3.3843 1.9413 0.3843 N 0 0 0 0 0 0 -9.0762 2.0369 1.1133 H 0 0 0 0 0 0 -8.8020 1.8654 2.8420 H 0 0 0 0 0 0 -8.8865 3.4736 2.1204 H 0 0 0 0 0 0 -6.4726 2.8114 2.5713 H 0 0 0 0 0 0 -6.7487 2.9838 0.8326 H 0 0 0 0 0 0 -4.2230 0.6124 3.2862 H 0 0 0 0 0 0 -1.7629 0.8662 2.9165 H 0 0 0 0 0 0 -4.9267 1.0943 -0.9322 H 0 0 0 0 0 0 -2.9902 1.4683 -2.3426 H 0 0 0 0 0 0 -0.8000 2.8028 -1.6930 H 0 0 0 0 0 0 -0.6612 1.4262 -2.7722 H 0 0 0 0 0 0 1.5316 1.4674 1.2285 H 0 0 0 0 0 0 3.8032 1.6228 -0.4906 H 0 0 0 0 0 0 3.4605 2.9568 0.3958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01395434 > 14_S_16_17_13_15 > 7.22137 > 9.0879e-05 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC01395434-323 $$$$ ZINC01402187 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.9235 5.5182 5.7248 C 0 0 0 0 0 0 -1.9405 5.4802 4.2104 C 0 0 0 0 0 0 -0.7684 5.7797 3.4837 C 0 0 0 0 0 0 -0.7838 5.7470 2.0752 C 0 0 0 0 0 0 -1.9724 5.4119 1.3975 C 0 0 0 0 0 0 -3.1484 5.1213 2.1169 C 0 0 0 0 0 0 -3.1309 5.1550 3.5254 C 0 0 0 0 0 0 -1.9797 5.3447 -0.3948 S 0 0 0 0 0 0 -1.1677 6.4594 -0.9070 O 0 0 0 0 0 0 -3.3582 5.1464 -0.8658 O 0 0 0 0 0 0 -1.0763 3.9095 -0.7324 N 0 0 0 0 0 0 -1.4240 2.6250 -0.2976 C 0 0 0 0 0 0 -0.3087 1.9322 -0.0227 C 0 0 0 0 0 0 0.8313 2.7944 -0.2512 C 0 0 0 0 0 0 2.0253 2.5520 -0.1112 O 0 0 0 0 0 0 0.3184 3.9526 -0.6587 N 0 0 0 0 0 0 0.8040 4.7968 -0.9271 H 0 0 0 0 0 0 -0.1839 0.5177 0.5149 C 0 0 0 0 0 0 0.4426 -0.4413 -0.5041 C 0 0 0 0 0 0 0.4572 -1.7401 0.0469 O 0 0 0 0 0 0 -2.8710 2.1833 -0.1745 C 0 0 0 0 0 0 -2.1734 6.5185 6.0794 H 0 0 0 0 0 0 -2.6462 4.8159 6.1416 H 0 0 0 0 0 0 -0.9387 5.2533 6.1109 H 0 0 0 0 0 0 0.1446 6.0370 4.0023 H 0 0 0 0 0 0 0.1081 5.9787 1.5119 H 0 0 0 0 0 0 -4.0565 4.8730 1.5864 H 0 0 0 0 0 0 -4.0341 4.9318 4.0758 H 0 0 0 0 0 0 0.4244 0.5455 1.4201 H 0 0 0 0 0 0 -1.1639 0.1503 0.8175 H 0 0 0 0 0 0 -0.1291 -0.4489 -1.4335 H 0 0 0 0 0 0 1.4633 -0.1396 -0.7465 H 0 0 0 0 0 0 0.9157 -2.3202 -0.5437 H 0 0 0 0 0 0 -2.9563 1.0986 -0.2339 H 0 0 0 0 0 0 -3.2937 2.5065 0.7762 H 0 0 0 0 0 0 -3.4737 2.5960 -0.9836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01402187 > -1.88078 > 0.000133751 > 1 > ZINC01402187-324 $$$$ ZINC01408871 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -7.0789 6.8263 0.4769 C 0 0 0 0 0 0 -6.5177 5.4896 0.3392 N 0 0 0 0 0 0 -5.2916 5.2539 -0.1428 C 0 0 0 0 0 0 -4.5279 6.1498 -0.4913 O 0 0 0 0 0 0 -4.8791 3.8190 -0.1821 C 0 0 0 0 0 0 -5.6855 2.6639 -0.4313 C 0 0 0 0 0 0 -4.9805 1.5167 -0.4388 N 0 0 0 0 0 0 -3.6755 1.8907 -0.2308 N 0 0 0 0 0 0 -3.5877 3.2599 -0.0801 C 0 0 0 0 0 0 -2.4178 3.8964 0.1416 N 0 0 0 0 0 0 -1.3132 3.1547 0.2177 N 0 0 0 0 0 0 -1.3509 1.7989 0.0714 C 0 0 0 0 0 0 -2.5586 1.0612 -0.1689 C 0 0 0 0 0 0 -2.7257 -0.2643 -0.3371 N 0 0 0 0 0 0 -0.0112 1.1019 0.1970 C 0 0 0 0 0 0 0.0877 -0.0982 0.4597 O 0 0 0 0 0 0 1.0668 1.8692 -0.0237 N 0 0 0 0 0 0 2.4413 1.3927 0.0274 C 0 0 0 0 0 0 -6.4676 7.4337 1.1465 H 0 0 0 0 0 0 -7.1237 7.3279 -0.4912 H 0 0 0 0 0 0 -8.0884 6.7769 0.8847 H 0 0 0 0 0 0 -7.0734 4.7091 0.6505 H 0 0 0 0 0 0 -6.7503 2.6147 -0.6069 H 0 0 0 0 0 0 -1.9825 -0.9045 -0.0827 H 0 0 0 0 0 0 -3.6732 -0.6183 -0.3553 H 0 0 0 0 0 0 0.8889 2.8451 -0.2168 H 0 0 0 0 0 0 2.6745 0.9931 1.0156 H 0 0 0 0 0 0 2.6030 0.6023 -0.7073 H 0 0 0 0 0 0 3.1343 2.2065 -0.1859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01408871 > 46.0151 > 0.000103614 > 1 > ZINC01408871-325 $$$$ ZINC01409210 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.5593 -0.8772 0.2184 C 0 0 0 0 0 0 -7.1671 -0.4507 0.1972 N 0 0 0 0 0 0 -6.7585 0.8104 -0.0241 C 0 0 0 0 0 0 -7.5632 1.7237 -0.2243 O 0 0 0 0 0 0 -5.2634 1.0467 0.0039 C 0 0 0 0 0 0 -4.7216 2.3747 0.0972 C 0 0 0 0 0 0 -3.3261 2.4132 0.0900 N 0 0 0 0 0 0 -2.4114 3.4273 0.1681 C 0 0 0 0 0 0 -1.1657 2.9367 0.1179 N 0 0 0 0 0 0 -1.2695 1.5407 0.0103 C 0 0 0 0 0 0 -2.6097 1.2121 -0.0053 C 0 0 0 0 0 0 -3.1801 -0.0080 -0.0911 N 0 0 0 0 0 0 -4.5059 -0.0794 -0.0860 N 0 0 0 0 0 0 -0.1172 0.5843 -0.0701 C 0 0 0 0 0 0 -0.2092 -0.6394 -0.1692 O 0 0 0 0 0 0 1.0539 1.2230 -0.0207 N 0 0 0 0 0 0 2.3603 0.5870 -0.0748 C 0 0 0 0 0 0 -5.3860 3.5360 0.1826 N 0 0 0 0 0 0 -8.6254 -1.9472 0.4164 H 0 0 0 0 0 0 -9.1144 -0.3503 0.9961 H 0 0 0 0 0 0 -9.0401 -0.6769 -0.7405 H 0 0 0 0 0 0 -6.4412 -1.1439 0.3311 H 0 0 0 0 0 0 -2.6503 4.4776 0.2582 H 0 0 0 0 0 0 0.9648 2.2281 0.0615 H 0 0 0 0 0 0 2.4784 0.0325 -1.0069 H 0 0 0 0 0 0 3.1499 1.3357 -0.0158 H 0 0 0 0 0 0 2.4819 -0.1100 0.7557 H 0 0 0 0 0 0 -4.8875 4.3588 -0.1073 H 0 0 0 0 0 0 -6.3702 3.4948 -0.0539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01409210 > 41.0601 > 9.64154e-05 > 1 > ZINC01409210-326 $$$$ ZINC01409210 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.5751 -0.8757 -0.0205 C 0 0 0 0 0 0 -7.1782 -0.4627 0.0250 N 0 0 0 0 0 0 -6.7743 0.8162 0.0720 C 0 0 0 0 0 0 -7.5730 1.7537 0.0782 O 0 0 0 0 0 0 -5.2750 1.0541 0.1096 C 0 0 0 0 0 0 -4.6814 2.3547 0.0702 C 0 0 0 0 0 0 -3.2890 2.4269 0.1051 N 0 0 0 0 0 0 -2.4861 3.4942 0.0328 C 0 0 0 0 0 0 -1.2293 1.6542 0.1897 C 0 0 0 0 0 0 -2.5495 1.2734 0.1949 C 0 0 0 0 0 0 -3.1357 0.0491 0.2474 N 0 0 0 0 0 0 -4.4740 -0.0472 0.2003 N 0 0 0 0 0 0 -0.0216 0.7683 0.2970 C 0 0 0 0 0 0 -0.0981 -0.3288 0.8365 O 0 0 0 0 0 0 1.1128 1.2305 -0.2517 N 0 0 0 0 0 0 2.3623 0.4764 -0.2217 C 0 0 0 0 0 0 -5.3524 3.5216 -0.0025 N 0 0 0 0 0 0 -8.6509 -1.9628 -0.0539 H 0 0 0 0 0 0 -9.1137 -0.5240 0.8612 H 0 0 0 0 0 0 -9.0713 -0.4727 -0.9051 H 0 0 0 0 0 0 -6.4678 -1.1814 0.0269 H 0 0 0 0 0 0 -2.8147 4.5185 -0.0654 H 0 0 0 0 0 0 1.1203 2.0865 -0.7805 H 0 0 0 0 0 0 2.2523 -0.4814 -0.7342 H 0 0 0 0 0 0 3.1605 1.0326 -0.7141 H 0 0 0 0 0 0 2.6738 0.2744 0.8050 H 0 0 0 0 0 0 -5.1775 4.2063 0.7186 H 0 0 0 0 0 0 -6.3626 3.3828 -0.0863 H 0 0 0 0 0 0 -1.2188 3.0316 0.0956 N 0 3 0 0 0 0 -0.3860 3.6068 0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 29 2 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC01409210 > 85.5145 > 0.000168383 > 1 > ZINC01409210-327 $$$$ ZINC01409210 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.5751 -0.8757 -0.0205 C 0 0 0 0 0 0 -7.1782 -0.4627 0.0250 N 0 0 0 0 0 0 -6.7743 0.8162 0.0720 C 0 0 0 0 0 0 -7.5730 1.7537 0.0782 O 0 0 0 0 0 0 -5.2750 1.0541 0.1096 C 0 0 0 0 0 0 -4.6814 2.3547 0.0702 C 0 0 0 0 0 0 -3.2890 2.4269 0.1051 N 0 0 0 0 0 0 -2.4861 3.4942 0.0328 C 0 0 0 0 0 0 -1.2293 1.6542 0.1897 C 0 0 0 0 0 0 -2.5495 1.2734 0.1949 C 0 0 0 0 0 0 -3.1357 0.0491 0.2474 N 0 0 0 0 0 0 -4.4740 -0.0472 0.2003 N 0 0 0 0 0 0 -0.0216 0.7683 0.2970 C 0 0 0 0 0 0 -0.0981 -0.3288 0.8365 O 0 0 0 0 0 0 1.1128 1.2305 -0.2517 N 0 0 0 0 0 0 2.3623 0.4764 -0.2217 C 0 0 0 0 0 0 -5.3524 3.5216 -0.0025 N 0 0 0 0 0 0 -8.6509 -1.9628 -0.0539 H 0 0 0 0 0 0 -9.1137 -0.5240 0.8612 H 0 0 0 0 0 0 -9.0713 -0.4727 -0.9051 H 0 0 0 0 0 0 -6.4678 -1.1814 0.0269 H 0 0 0 0 0 0 -2.8147 4.5185 -0.0654 H 0 0 0 0 0 0 1.1203 2.0865 -0.7805 H 0 0 0 0 0 0 2.2523 -0.4814 -0.7342 H 0 0 0 0 0 0 3.1605 1.0326 -0.7141 H 0 0 0 0 0 0 2.6738 0.2744 0.8050 H 0 0 0 0 0 0 -5.1775 4.2063 0.7186 H 0 0 0 0 0 0 -6.3626 3.3828 -0.0863 H 0 0 0 0 0 0 -1.2188 3.0316 0.0956 N 0 3 0 0 0 0 -0.3860 3.6068 0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 29 2 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC01409210 > 85.5145 > 0.000168383 > 1 > ZINC01409210-328 $$$$ ZINC01414230 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2999 8.0172 -0.0391 C 0 0 0 0 0 0 0.3788 6.7956 -0.0804 C 0 0 0 0 0 0 1.1680 5.6210 -0.0406 O 0 0 0 0 0 0 0.5703 4.4104 -0.0661 C 0 0 0 0 0 0 -0.6568 4.2883 -0.1243 O 0 0 0 0 0 0 1.5405 3.3065 -0.0173 C 0 0 0 0 0 0 1.2455 1.9534 -0.0296 C 0 0 0 0 0 0 0.0360 1.3544 -0.0846 N 0 0 0 0 0 0 -0.0084 0.0270 -0.0838 N 0 0 0 0 0 0 1.1345 -0.7078 -0.0278 C 0 0 0 0 0 0 2.4528 -0.1381 0.0311 C 0 0 0 0 0 0 2.4619 1.2569 0.0290 N 0 0 0 0 0 0 3.4567 2.1927 0.0826 C 0 0 0 0 0 0 2.9375 3.4253 0.0517 N 0 0 0 0 0 0 3.6294 -0.7773 0.0837 N 0 0 0 0 0 0 0.9288 -2.2077 -0.0554 C 0 0 0 0 0 0 1.8553 -2.9919 -0.2738 O 0 0 0 0 0 0 -0.3191 -2.6439 0.1870 N 0 0 0 0 0 0 -0.7142 -4.0454 0.2119 C 0 0 0 0 0 0 0.7220 8.9405 -0.0683 H 0 0 0 0 0 0 1.8985 8.0226 0.8719 H 0 0 0 0 0 0 1.9820 8.0192 -0.8894 H 0 0 0 0 0 0 -0.2231 6.8069 -0.9903 H 0 0 0 0 0 0 -0.3065 6.8105 0.7684 H 0 0 0 0 0 0 4.5144 1.9783 0.1420 H 0 0 0 0 0 0 3.6082 -1.7653 -0.1410 H 0 0 0 0 0 0 4.4440 -0.2655 -0.2070 H 0 0 0 0 0 0 -1.0266 -1.9350 0.3364 H 0 0 0 0 0 0 -0.1617 -4.5906 0.9788 H 0 0 0 0 0 0 -1.7789 -4.1359 0.4285 H 0 0 0 0 0 0 -0.5203 -4.5196 -0.7516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01414230 > 58.2218 > 8.86371e-05 > 1 > ZINC01414230-329 $$$$ ZINC01414230 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4570 8.0445 -0.0200 C 0 0 0 0 0 0 0.4697 6.8758 -0.0778 C 0 0 0 0 0 0 1.1896 5.6513 -0.0465 O 0 0 0 0 0 0 0.5096 4.4887 -0.0873 C 0 0 0 0 0 0 -0.7134 4.3998 -0.1520 O 0 0 0 0 0 0 1.4275 3.3265 -0.0452 C 0 0 0 0 0 0 1.1397 1.9841 -0.0548 C 0 0 0 0 0 0 -0.0435 1.3185 -0.0930 N 0 0 0 0 0 0 -0.0490 -0.0236 -0.0624 N 0 0 0 0 0 0 1.1051 -0.7502 -0.0022 C 0 0 0 0 0 0 2.3641 -0.0720 0.0193 C 0 0 0 0 0 0 2.3425 1.3226 0.0006 N 0 0 0 0 0 0 3.3538 2.1958 0.0684 C 0 0 0 0 0 0 3.5730 -0.6670 0.0612 N 0 0 0 0 0 0 0.9680 -2.2623 0.0180 C 0 0 0 0 0 0 1.9518 -2.9974 -0.0754 O 0 0 0 0 0 0 -0.2746 -2.7502 0.1555 N 0 0 0 0 0 0 -0.5911 -4.1721 0.2042 C 0 0 0 0 0 0 0.9260 8.9970 -0.0428 H 0 0 0 0 0 0 2.0489 8.0201 0.8952 H 0 0 0 0 0 0 2.1412 8.0293 -0.8687 H 0 0 0 0 0 0 -0.1274 6.9340 -0.9895 H 0 0 0 0 0 0 -0.2192 6.9248 0.7672 H 0 0 0 0 0 0 4.4001 1.9429 0.1564 H 0 0 0 0 0 0 3.5106 -1.6874 0.1004 H 0 0 0 0 0 0 4.2643 -0.3981 -0.6231 H 0 0 0 0 0 0 -1.0359 -2.0895 0.2230 H 0 0 0 0 0 0 -0.0890 -4.6539 1.0449 H 0 0 0 0 0 0 -1.6651 -4.3205 0.3192 H 0 0 0 0 0 0 -0.2748 -4.6726 -0.7127 H 0 0 0 0 0 0 2.8010 3.4263 0.0332 N 0 3 0 0 0 0 3.2960 4.3106 0.0727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 31 2 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC01414230 > 79.012 > 0.000119373 > 1 > ZINC01414230-330 $$$$ ZINC01423190 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -9.4695 1.0353 -1.4044 C 0 0 0 0 0 0 -8.9399 0.7011 0.0042 C 0 0 0 0 0 0 -9.0388 -0.8286 0.1912 C 0 0 0 0 0 0 -9.8457 1.3621 1.0617 C 0 0 0 0 0 0 -7.5027 1.2329 0.1535 C 0 0 0 0 0 0 -7.2546 2.6172 0.0022 C 0 0 0 0 0 0 -5.9546 3.1411 0.1339 C 0 0 0 0 0 0 -4.8650 2.2906 0.4089 C 0 0 0 0 0 0 -5.1045 0.9085 0.5812 C 0 0 0 0 0 0 -6.4066 0.3863 0.4503 C 0 0 0 0 0 0 -3.4865 2.8684 0.5533 C 0 0 0 0 0 0 -3.3243 3.9859 1.0368 O 0 0 0 0 0 0 -2.5105 2.0958 0.0638 N 0 0 0 0 0 0 -1.1253 2.3603 0.0278 C 0 0 0 0 0 0 -0.2008 1.3725 -0.3853 C 0 0 0 0 0 0 1.0101 1.8577 -0.3940 N 0 0 0 0 0 0 0.8574 3.1864 0.0434 O 0 0 0 0 0 0 -0.4952 3.4756 0.3009 N 0 0 0 0 0 0 -0.4945 0.0514 -0.7454 N 0 0 0 0 0 0 -8.8358 0.5972 -2.1763 H 0 0 0 0 0 0 -10.4795 0.6516 -1.5525 H 0 0 0 0 0 0 -9.5075 2.1093 -1.5860 H 0 0 0 0 0 0 -8.7120 -1.1353 1.1855 H 0 0 0 0 0 0 -10.0663 -1.1754 0.0756 H 0 0 0 0 0 0 -8.4386 -1.3645 -0.5450 H 0 0 0 0 0 0 -9.8920 2.4448 0.9452 H 0 0 0 0 0 0 -10.8690 0.9907 0.9998 H 0 0 0 0 0 0 -9.4836 1.1594 2.0704 H 0 0 0 0 0 0 -8.0658 3.2967 -0.2130 H 0 0 0 0 0 0 -5.7916 4.2045 0.0220 H 0 0 0 0 0 0 -4.2991 0.2348 0.8328 H 0 0 0 0 0 0 -6.5387 -0.6749 0.5921 H 0 0 0 0 0 0 -2.7933 1.2281 -0.3557 H 0 0 0 0 0 0 0.3075 -0.5456 -0.8879 H 0 0 0 0 0 0 -1.2914 -0.4051 -0.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01423190 > -26.9662 > 5.07771e-05 > 1 > ZINC01423190-331 $$$$ ZINC01423424 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6784 2.5225 8.1711 C 0 0 0 0 0 0 2.9060 2.1773 6.9053 C 0 0 0 0 0 0 3.5167 1.7588 5.9258 O 0 0 0 0 0 0 1.5742 2.3496 6.9674 N 0 0 0 0 0 0 0.5878 2.1216 5.9661 C 0 0 0 0 0 0 -0.7528 2.0207 6.3934 C 0 0 0 0 0 0 -1.7838 1.8089 5.4594 C 0 0 0 0 0 0 -1.4874 1.7054 4.0879 C 0 0 0 0 0 0 -0.1537 1.8203 3.6390 C 0 0 0 0 0 0 0.8755 2.0288 4.5813 C 0 0 0 0 0 0 0.1770 1.7305 2.3357 N 0 0 0 0 0 0 -0.6900 1.4775 1.1939 C 0 0 1 0 0 0 -1.3067 0.6006 1.4015 H 0 0 0 0 0 0 -1.6055 2.6604 0.8561 C 0 0 0 0 0 0 -2.0446 2.4541 -0.9003 S 0 0 0 0 0 0 -1.6631 3.6705 -1.6284 O 0 0 0 0 0 0 -3.3936 1.8847 -1.0059 O 0 0 0 0 0 0 -0.8263 1.1480 -1.2488 C 0 0 0 0 0 0 0.1431 1.1959 -0.0721 C 0 0 2 0 0 0 0.8522 2.0121 -0.2272 H 0 0 0 0 0 0 0.8484 -0.0209 0.0696 O 0 0 0 0 0 0 3.3680 1.8822 8.9965 H 0 0 0 0 0 0 4.7477 2.3772 8.0134 H 0 0 0 0 0 0 3.5159 3.5638 8.4488 H 0 0 0 0 0 0 1.2218 2.6388 7.8652 H 0 0 0 0 0 0 -1.0038 2.0950 7.4416 H 0 0 0 0 0 0 -2.8067 1.7213 5.7951 H 0 0 0 0 0 0 -2.2974 1.5292 3.3975 H 0 0 0 0 0 0 1.8888 2.1303 4.2242 H 0 0 0 0 0 0 1.1258 1.4152 2.1683 H 0 0 0 0 0 0 -1.0881 3.6143 0.9433 H 0 0 0 0 0 0 -2.5205 2.7013 1.4413 H 0 0 0 0 0 0 -0.3725 1.3385 -2.2189 H 0 0 0 0 0 0 -1.3782 0.2098 -1.2821 H 0 0 0 0 0 0 1.5331 -0.0628 -0.5813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC01423424 > 12_R_11_14_19_13 > 19_R_21_18_12_20 > -40.333 > 0.000130259 > 1 > 12_R_11_14_19_13 > 19_R_21_18_12_20 > 12_R_11_14_19_13 > 19_R_21_18_12_20 > ZINC01423424-332 $$$$ ZINC01423425 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -9.0179 -2.0991 -1.0841 C 0 0 0 0 0 0 -7.8292 -1.1587 -0.9402 C 0 0 0 0 0 0 -7.4119 -0.8845 0.1816 O 0 0 0 0 0 0 -7.3234 -0.6717 -2.0863 N 0 0 0 0 0 0 -6.2250 0.2140 -2.2714 C 0 0 0 0 0 0 -6.1706 0.9367 -3.4815 C 0 0 0 0 0 0 -5.1040 1.8191 -3.7359 C 0 0 0 0 0 0 -4.0770 1.9811 -2.7877 C 0 0 0 0 0 0 -4.1069 1.2533 -1.5786 C 0 0 0 0 0 0 -5.1779 0.3700 -1.3292 C 0 0 0 0 0 0 -3.1381 1.3769 -0.6509 N 0 0 0 0 0 0 -1.9645 2.2436 -0.6457 C 0 0 2 0 0 0 -2.2805 3.2417 -0.9543 H 0 0 0 0 0 0 -0.8809 1.7356 -1.6166 C 0 0 0 0 0 0 0.6910 1.8050 -0.7145 S 0 0 0 0 0 0 1.5330 0.6550 -1.0656 O 0 0 0 0 0 0 1.1922 3.1841 -0.7749 O 0 0 0 0 0 0 -0.0923 1.5508 0.8934 C 0 0 0 0 0 0 -1.3796 2.3603 0.7936 C 0 0 2 0 0 0 -1.1335 3.4086 0.9767 H 0 0 0 0 0 0 -2.3138 1.9313 1.7725 O 0 0 0 0 0 0 -8.7550 -2.9601 -1.6985 H 0 0 0 0 0 0 -9.3317 -2.4647 -0.1057 H 0 0 0 0 0 0 -9.8627 -1.5826 -1.5394 H 0 0 0 0 0 0 -7.8240 -0.9279 -2.9217 H 0 0 0 0 0 0 -6.9497 0.8291 -4.2224 H 0 0 0 0 0 0 -5.0727 2.3746 -4.6617 H 0 0 0 0 0 0 -3.2709 2.6640 -3.0085 H 0 0 0 0 0 0 -5.1840 -0.1940 -0.4086 H 0 0 0 0 0 0 -3.2323 0.8451 0.2113 H 0 0 0 0 0 0 -0.7844 2.3335 -2.5202 H 0 0 0 0 0 0 -1.0305 0.6942 -1.8970 H 0 0 0 0 0 0 -0.2860 0.4851 0.9960 H 0 0 0 0 0 0 0.5788 1.8793 1.6839 H 0 0 0 0 0 0 -3.1240 2.3985 1.6132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC01423425 > 12_S_11_14_19_13 > 19_R_21_18_12_20 > -42.9151 > 9.63788e-05 > 1 > 12_S_11_14_19_13 > 19_R_21_18_12_20 > 12_S_11_14_19_13 > 19_R_21_18_12_20 > ZINC01423425-333 $$$$ ZINC01428353 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -1.8076 6.7920 -6.5048 C 0 0 0 0 0 0 -1.7036 6.3595 -5.0416 C 0 0 0 0 0 0 -1.9529 4.9633 -4.9760 O 0 0 0 0 0 0 -1.7951 4.3092 -3.7711 C 0 0 0 0 0 0 -1.5990 5.0001 -2.5453 C 0 0 0 0 0 0 -1.4672 4.2955 -1.3333 C 0 0 0 0 0 0 -1.5359 2.8929 -1.3366 C 0 0 0 0 0 0 -1.7275 2.1907 -2.5372 C 0 0 0 0 0 0 -1.8626 2.8881 -3.7588 C 0 0 0 0 0 0 -2.0338 2.0954 -5.0229 C 0 0 0 0 0 0 -1.3754 2.3039 -6.0345 O 0 0 0 0 0 0 -2.9510 1.1357 -4.9803 N 0 0 0 0 0 0 -1.3307 1.9745 0.1862 S 0 0 0 0 0 0 -2.5442 1.1832 0.4275 O 0 0 0 0 0 0 -0.7903 2.8729 1.2163 O 0 0 0 0 0 0 -0.0909 0.8561 -0.2135 N 0 0 1 0 0 0 1.2718 1.3479 -0.4332 C 0 0 0 0 0 0 2.1262 1.1044 0.8183 C 0 0 0 0 0 0 1.8586 0.6772 -1.6821 C 0 0 0 0 0 0 -1.6204 7.8602 -6.6128 H 0 0 0 0 0 0 -1.0814 6.2585 -7.1189 H 0 0 0 0 0 0 -2.7999 6.5810 -6.9038 H 0 0 0 0 0 0 -2.4358 6.9055 -4.4451 H 0 0 0 0 0 0 -0.7071 6.5896 -4.6613 H 0 0 0 0 0 0 -1.5497 6.0772 -2.5050 H 0 0 0 0 0 0 -1.3127 4.8223 -0.4028 H 0 0 0 0 0 0 -1.7472 1.1109 -2.5074 H 0 0 0 0 0 0 -3.5100 1.0065 -4.1538 H 0 0 0 0 0 0 -3.0995 0.5958 -5.8168 H 0 0 0 0 0 0 -0.1280 0.0807 0.4455 H 0 0 0 0 0 0 1.2316 2.4237 -0.6162 H 0 0 0 0 0 0 2.2110 0.0424 1.0508 H 0 0 0 0 0 0 3.1359 1.4936 0.6826 H 0 0 0 0 0 0 1.7016 1.6059 1.6894 H 0 0 0 0 0 0 1.2500 0.8848 -2.5634 H 0 0 0 0 0 0 2.8644 1.0449 -1.8885 H 0 0 0 0 0 0 1.9189 -0.4055 -1.5668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01428353 > -27.4049 > 8.23018e-05 > 1 > 16_R_13_17_30 > 16_R_13_17_30 > ZINC01428353-334 $$$$ ZINC01428355 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.8019 -0.8526 0.1424 C 0 0 0 0 0 0 2.3471 -0.3831 0.1885 C 0 0 0 0 0 0 2.3417 1.0366 0.1728 O 0 0 0 0 0 0 1.1368 1.7023 0.0758 C 0 0 0 0 0 0 -0.1138 1.0431 0.2154 C 0 0 0 0 0 0 -1.3212 1.7631 0.1379 C 0 0 0 0 0 0 -1.2880 3.1504 -0.0806 C 0 0 0 0 0 0 -0.0625 3.8211 -0.2213 C 0 0 0 0 0 0 1.1554 3.1085 -0.1402 C 0 0 0 0 0 0 2.4427 3.8608 -0.3254 C 0 0 0 0 0 0 3.3394 3.4755 -1.0653 O 0 0 0 0 0 0 2.5560 4.9881 0.3681 N 0 0 0 0 0 0 -2.8105 4.0847 -0.1966 S 0 0 0 0 0 0 -3.9417 3.1947 0.1016 O 0 0 0 0 0 0 -2.6387 5.3553 0.5213 O 0 0 0 0 0 0 -2.8860 4.4718 -1.8659 N 0 0 1 0 0 0 -3.0720 3.3910 -2.8338 C 0 0 0 0 0 0 -3.7982 3.6854 -4.1245 C 0 0 0 0 0 0 -4.4566 2.8335 -3.0630 C 0 0 0 0 0 0 3.8638 -1.9406 0.1486 H 0 0 0 0 0 0 4.2969 -0.4917 -0.7597 H 0 0 0 0 0 0 4.3596 -0.4777 1.0007 H 0 0 0 0 0 0 1.8703 -0.7558 1.0961 H 0 0 0 0 0 0 1.8069 -0.7785 -0.6732 H 0 0 0 0 0 0 -0.1760 -0.0196 0.3915 H 0 0 0 0 0 0 -2.2706 1.2585 0.2448 H 0 0 0 0 0 0 -0.0725 4.8852 -0.4089 H 0 0 0 0 0 0 1.8274 5.2691 1.0022 H 0 0 0 0 0 0 3.4135 5.5070 0.2746 H 0 0 0 0 0 0 -3.5649 5.2196 -1.9904 H 0 0 0 0 0 0 -2.2250 2.7070 -2.8501 H 0 0 0 0 0 0 -4.1926 4.6880 -4.2786 H 0 0 0 0 0 0 -3.4476 3.1820 -5.0238 H 0 0 0 0 0 0 -4.5407 1.7653 -3.2545 H 0 0 0 0 0 0 -5.2813 3.2689 -2.5011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01428355 > -17.0195 > 0.000129949 > 1 > 16_R_13_17_30 > 16_R_13_17_30 > ZINC01428355-335 $$$$ ZINC01431286 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.3135 -5.1104 -0.3111 C 0 0 0 0 0 0 -3.8440 -5.4361 -0.0229 C 0 0 0 0 0 0 -2.9554 -4.3771 -0.4732 N 0 0 0 0 0 0 -1.5869 -4.3526 -0.3682 C 0 0 0 0 0 0 -1.0017 -5.3823 0.2240 N 0 0 0 0 0 0 0.3067 -5.2503 0.2551 C 0 0 0 0 0 0 1.0454 -4.2562 -0.1864 N 0 0 0 0 0 0 0.2988 -3.2953 -0.7256 C 0 0 0 0 0 0 -1.0233 -3.2756 -0.8752 N 0 0 0 0 0 0 0.9705 -2.2725 -1.2879 O 0 0 0 0 0 0 1.2308 -1.1688 -0.4947 C 0 0 0 0 0 0 0.8233 -1.0293 0.9040 C 0 0 0 0 0 0 1.1417 0.1053 1.5680 C 0 0 0 0 0 0 1.8792 1.1932 0.9301 C 0 0 0 0 0 0 2.1845 2.2353 1.5028 O 0 0 0 0 0 0 2.2015 0.9459 -0.3710 N 0 0 0 0 0 0 1.8840 -0.2093 -1.0676 N 0 0 0 0 0 0 2.9409 1.9457 -1.1389 C 0 0 0 0 0 0 0.9899 -6.2745 0.8313 N 0 0 0 0 0 0 -5.9600 -5.9174 0.0353 H 0 0 0 0 0 0 -5.6270 -4.1981 0.1975 H 0 0 0 0 0 0 -5.4920 -4.9833 -1.3794 H 0 0 0 0 0 0 -3.5599 -6.3671 -0.5160 H 0 0 0 0 0 0 -3.6946 -5.5900 1.0469 H 0 0 0 0 0 0 -3.3517 -3.5783 -0.9415 H 0 0 0 0 0 0 0.2770 -1.8095 1.4114 H 0 0 0 0 0 0 0.8483 0.2239 2.6000 H 0 0 0 0 0 0 3.1324 1.6214 -2.1626 H 0 0 0 0 0 0 2.3818 2.8815 -1.1846 H 0 0 0 0 0 0 3.9037 2.1519 -0.6689 H 0 0 0 0 0 0 0.4614 -6.9605 1.3445 H 0 0 0 0 0 0 1.9631 -6.1336 1.0456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 17 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01431286 > -174.351 > 9.19409e-05 > 1 > ZINC01431286-336 $$$$ ZINC01431482 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.5346 0.0877 -0.1089 C 0 0 0 0 0 0 -1.2316 -0.6858 -0.0361 C 0 0 0 0 0 0 -1.2516 -2.0971 -0.0369 C 0 0 0 0 0 0 -0.0417 -2.8118 0.0273 C 0 0 0 0 0 0 1.1868 -2.1322 0.0982 C 0 0 0 0 0 0 1.2083 -0.7234 0.0979 C 0 0 0 0 0 0 -0.0031 0.0122 0.0303 C 0 0 0 0 0 0 -0.0633 1.3876 0.0270 O 0 0 0 0 0 0 1.1602 2.1119 0.0498 C 0 0 0 0 0 0 0.8829 3.6161 0.0173 C 0 0 0 0 0 0 -0.2579 4.0811 -0.0049 O 0 0 0 0 0 0 2.0111 4.3399 0.0180 O 0 0 0 0 0 0 1.9182 5.7534 -0.0120 C 0 0 0 0 0 0 -0.0494 -4.6022 0.0479 S 0 0 0 0 0 0 -1.4366 -5.0712 0.1595 O 0 0 0 0 0 0 0.8489 -5.1082 -0.9973 O 0 0 0 0 0 0 0.6871 -4.9603 1.5363 N 0 0 0 0 0 0 -2.5455 0.7229 -0.9953 H 0 0 0 0 0 0 -3.3979 -0.5764 -0.1546 H 0 0 0 0 0 0 -2.6419 0.7280 0.7671 H 0 0 0 0 0 0 -2.1852 -2.6384 -0.0888 H 0 0 0 0 0 0 2.1034 -2.7019 0.1495 H 0 0 0 0 0 0 2.1681 -0.2332 0.1508 H 0 0 0 0 0 0 1.7205 1.8771 0.9552 H 0 0 0 0 0 0 1.7712 1.8472 -0.8136 H 0 0 0 0 0 0 1.4010 6.0899 -0.9116 H 0 0 0 0 0 0 1.3775 6.1261 0.8591 H 0 0 0 0 0 0 2.9156 6.1927 -0.0078 H 0 0 0 0 0 0 0.0197 -4.7694 2.2800 H 0 0 0 0 0 0 0.9423 -5.9453 1.5302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC01431482 > -17.8923 > 0.000117438 > 1 > ZINC01431482-337 $$$$ ZINC01444144 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3013 3.8931 0.4077 C 0 0 0 0 0 0 1.0869 3.1177 -0.0767 C 0 0 0 0 0 0 -0.0770 3.8238 -0.4434 C 0 0 0 0 0 0 -1.2176 3.1318 -0.8905 C 0 0 0 0 0 0 -1.2115 1.7219 -0.9782 C 0 0 0 0 0 0 -0.0426 1.0203 -0.6087 C 0 0 0 0 0 0 1.1088 1.7045 -0.1583 C 0 0 0 0 0 0 2.2312 1.0448 0.1937 N 0 0 0 0 0 0 2.3620 -0.3915 0.3045 C 0 0 2 0 0 0 1.5402 -0.7575 0.9249 H 0 0 0 0 0 0 3.7337 -0.6972 0.9455 C 0 0 2 0 0 0 4.5304 -0.3292 0.2955 H 0 0 0 0 0 0 3.8291 -2.2148 1.1195 C 0 0 1 0 0 0 3.0276 -2.5767 1.7676 H 0 0 0 0 0 0 3.7296 -2.8716 -0.2582 C 0 0 2 0 0 0 4.5643 -2.5580 -0.8886 H 0 0 0 0 0 0 2.4036 -2.4313 -0.9109 C 0 0 0 0 0 0 2.3424 -1.0051 -0.9523 O 0 0 0 0 0 0 3.7881 -4.2747 -0.0726 O 0 0 0 0 0 0 5.0750 -2.5578 1.6930 O 0 0 0 0 0 0 3.8739 -0.1365 2.2289 O 0 0 0 0 0 0 -2.4047 0.9919 -1.4489 N 0 3 0 0 0 0 -2.3637 -0.2343 -1.4780 O 0 0 0 0 0 0 -3.3863 1.6455 -1.7881 O 0 5 0 0 0 0 3.1466 3.7306 -0.2614 H 0 0 0 0 0 0 2.1040 4.9645 0.4460 H 0 0 0 0 0 0 2.5834 3.5690 1.4102 H 0 0 0 0 0 0 -0.1025 4.9022 -0.3830 H 0 0 0 0 0 0 -2.1019 3.6880 -1.1680 H 0 0 0 0 0 0 -0.0394 -0.0560 -0.6887 H 0 0 0 0 0 0 3.0622 1.5674 0.4319 H 0 0 0 0 0 0 1.5445 -2.8196 -0.3608 H 0 0 0 0 0 0 2.3321 -2.8167 -1.9283 H 0 0 0 0 0 0 3.7248 -4.6918 -0.9200 H 0 0 0 0 0 0 5.1561 -3.4932 1.5413 H 0 0 0 0 0 0 4.5514 -0.6649 2.6376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01444144 > 9_S_18_8_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 3.69714 > 7.23487e-05 > 1 > 9_S_18_8_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_S_18_8_11_10 > 11_S_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC01444144-338 $$$$ ZINC01444219 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4321 0.5423 2.0426 C 0 0 0 0 0 0 -1.9719 0.5189 0.5786 C 0 0 1 0 0 0 -2.0582 -0.5064 0.2140 H 0 0 0 0 0 0 -2.7827 1.4496 -0.3457 C 0 0 2 0 0 0 -3.8175 1.1061 -0.3958 H 0 0 0 0 0 0 -2.1714 1.4354 -1.7565 C 0 0 2 0 0 0 -2.3374 0.4573 -2.2107 H 0 0 0 0 0 0 -0.6588 1.7277 -1.7211 C 0 0 2 0 0 0 -0.2259 1.5544 -2.7083 H 0 0 0 0 0 0 0.0241 0.7766 -0.7134 C 0 0 2 0 0 0 -0.0272 -0.2587 -1.0579 H 0 0 0 0 0 0 -0.6008 0.8990 0.5313 O 0 0 0 0 0 0 1.4154 1.1582 -0.6438 N 0 0 0 0 0 0 2.3583 0.5172 0.0740 C 0 0 0 0 0 0 2.1154 -0.7134 0.7248 C 0 0 0 0 0 0 3.1353 -1.3464 1.4628 C 0 0 0 0 0 0 4.4197 -0.7611 1.5636 C 0 0 0 0 0 0 4.6569 0.4692 0.9108 C 0 0 0 0 0 0 3.6362 1.1017 0.1746 C 0 0 0 0 0 0 5.5239 -1.4009 2.3359 C 0 0 0 0 0 0 6.6500 -0.9173 2.4373 O 0 0 0 0 0 0 5.2305 -2.7249 3.0328 C 0 0 0 0 0 0 -0.4197 3.0783 -1.3624 O 0 0 0 0 0 0 -2.8121 2.4154 -2.5440 O 0 0 0 0 0 0 -2.7861 2.7693 0.1875 O 0 0 0 0 0 0 -3.4892 0.2906 2.1304 H 0 0 0 0 0 0 -1.8689 -0.1832 2.6300 H 0 0 0 0 0 0 -2.2727 1.5181 2.5012 H 0 0 0 0 0 0 1.5585 2.1403 -0.8563 H 0 0 0 0 0 0 1.1447 -1.1826 0.6779 H 0 0 0 0 0 0 2.9073 -2.2832 1.9480 H 0 0 0 0 0 0 5.6297 0.9372 0.9727 H 0 0 0 0 0 0 3.8480 2.0413 -0.3147 H 0 0 0 0 0 0 4.9412 -3.4813 2.3041 H 0 0 0 0 0 0 6.1187 -3.0756 3.5580 H 0 0 0 0 0 0 4.4282 -2.6015 3.7594 H 0 0 0 0 0 0 -0.9035 3.1980 -0.5488 H 0 0 0 0 0 0 -2.5577 3.2410 -2.1471 H 0 0 0 0 0 0 -3.0877 2.7188 1.0827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01444219 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 11.5023 > 7.14157e-05 > 1 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > 2_S_12_4_1_3 > 4_R_25_6_2_5 > 6_R_24_8_4_7 > 8_R_23_10_6_9 > 10_S_12_13_8_11 > ZINC01444219-339 $$$$ ZINC01445818 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.2191 5.3537 -4.1981 C 0 0 0 0 0 0 -6.4940 4.0830 -3.4016 C 0 0 0 0 0 0 -7.6565 3.6982 -3.2867 O 0 0 0 0 0 0 -5.3283 3.3722 -2.8011 C 0 0 0 0 0 0 -5.5492 2.1965 -2.0493 C 0 0 0 0 0 0 -4.4709 1.4998 -1.4696 C 0 0 0 0 0 0 -3.1503 1.9645 -1.6279 C 0 0 0 0 0 0 -2.9235 3.1387 -2.3804 C 0 0 0 0 0 0 -4.0011 3.8361 -2.9615 C 0 0 0 0 0 0 -2.1501 1.2679 -1.0542 N 0 0 0 0 0 0 -0.7589 1.6669 -1.0367 C 0 0 1 0 0 0 -0.7119 2.7029 -0.6910 H 0 0 0 0 0 0 -0.0005 0.7204 -0.0787 C 0 0 1 0 0 0 -0.1113 -0.3072 -0.4296 H 0 0 0 0 0 0 1.4842 1.1241 -0.0312 C 0 0 1 0 0 0 2.0532 0.3641 0.5074 H 0 0 0 0 0 0 2.0769 1.2903 -1.4408 C 0 0 1 0 0 0 2.2348 0.3030 -1.8788 H 0 0 0 0 0 0 1.1323 2.0962 -2.3545 C 0 0 0 0 0 0 -0.1780 1.5456 -2.2982 O 0 0 0 0 0 0 3.3233 1.9609 -1.3085 O 0 0 0 0 0 0 1.6462 2.3482 0.6684 O 0 0 0 0 0 0 -0.4655 0.8449 1.2434 O 0 0 0 0 0 0 -5.5762 5.1356 -5.0502 H 0 0 0 0 0 0 -7.1543 5.7709 -4.5710 H 0 0 0 0 0 0 -5.7373 6.1000 -3.5673 H 0 0 0 0 0 0 -6.5540 1.8214 -1.9124 H 0 0 0 0 0 0 -4.6717 0.6056 -0.8979 H 0 0 0 0 0 0 -1.9224 3.5138 -2.5305 H 0 0 0 0 0 0 -3.7837 4.7269 -3.5307 H 0 0 0 0 0 0 -2.3516 0.3921 -0.5925 H 0 0 0 0 0 0 1.1012 3.1478 -2.0628 H 0 0 0 0 0 0 1.4845 2.0653 -3.3857 H 0 0 0 0 0 0 3.7352 1.9977 -2.1604 H 0 0 0 0 0 0 2.4920 2.6634 0.3584 H 0 0 0 0 0 0 -0.0156 1.6227 1.5622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC01445818 > 11_R_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 14.1823 > 8.03885e-05 > 1 > 11_R_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > 11_R_20_10_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_R_21_15_19_18 > ZINC01445818-340 $$$$ ZINC01446452 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.7355 2.1458 0.3157 C 0 0 0 0 0 0 2.4095 1.4265 0.1446 C 0 0 0 0 0 0 1.2072 2.1508 0.2754 C 0 0 0 0 0 0 -0.0352 1.5083 0.1224 C 0 0 0 0 0 0 -0.0932 0.1260 -0.1648 C 0 0 0 0 0 0 1.1112 -0.5966 -0.2905 C 0 0 0 0 0 0 2.3608 0.0417 -0.1398 C 0 0 0 0 0 0 3.6358 -0.7704 -0.2849 C 0 0 0 0 0 0 -1.2562 -0.5397 -0.3252 N 0 0 0 0 0 0 -2.5668 0.0596 -0.1527 C 0 0 1 0 0 0 -2.5931 0.9939 -0.7195 H 0 0 0 0 0 0 -3.6180 -0.9329 -0.6788 C 0 0 1 0 0 0 -3.5778 -1.8476 -0.0831 H 0 0 0 0 0 0 -4.9832 -0.2521 -0.5647 C 0 0 2 0 0 0 -4.9990 0.6558 -1.1719 H 0 0 0 0 0 0 -5.2437 0.0770 0.9053 C 0 0 1 0 0 0 -5.3114 -0.8413 1.4916 H 0 0 0 0 0 0 -4.0940 0.9658 1.4328 C 0 0 2 0 0 0 -4.0978 1.9245 0.9105 H 0 0 0 0 0 0 -2.8404 0.3185 1.1903 O 0 0 0 0 0 0 -4.1974 1.2245 2.9393 C 0 0 0 0 0 0 -6.4846 0.7424 0.9318 O 0 0 0 0 0 0 -5.9667 -1.1456 -1.0449 O 0 0 0 0 0 0 -3.3757 -1.2285 -2.0365 O 0 0 0 0 0 0 4.3328 2.0675 -0.5929 H 0 0 0 0 0 0 3.5898 3.2050 0.5290 H 0 0 0 0 0 0 4.3004 1.7138 1.1419 H 0 0 0 0 0 0 1.2280 3.2073 0.4993 H 0 0 0 0 0 0 -0.9325 2.0950 0.2456 H 0 0 0 0 0 0 1.0830 -1.6537 -0.5100 H 0 0 0 0 0 0 4.2474 -0.3787 -1.0979 H 0 0 0 0 0 0 4.2180 -0.7342 0.6360 H 0 0 0 0 0 0 3.4215 -1.8168 -0.5031 H 0 0 0 0 0 0 -1.2138 -1.5375 -0.1732 H 0 0 0 0 0 0 -4.1681 0.2918 3.5023 H 0 0 0 0 0 0 -3.3746 1.8503 3.2842 H 0 0 0 0 0 0 -5.1303 1.7336 3.1831 H 0 0 0 0 0 0 -7.0376 0.2323 0.3496 H 0 0 0 0 0 0 -5.5727 -1.5308 -1.8211 H 0 0 0 0 0 0 -2.4399 -1.1131 -2.1545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01446452 > 10_R_20_9_12_11 > 12_R_24_10_14_13 > 14_S_23_12_16_15 > 16_R_22_14_18_17 > 18_R_20_16_21_19 > 0.301884 > 9.91162e-05 > 1 > 10_R_20_9_12_11 > 12_R_24_10_14_13 > 14_S_23_12_16_15 > 16_R_22_14_18_17 > 18_R_20_16_21_19 > 10_R_20_9_12_11 > 12_R_24_10_14_13 > 14_S_23_12_16_15 > 16_R_22_14_18_17 > 18_R_20_16_21_19 > ZINC01446452-341 $$$$ ZINC01461834 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.7545 0.4296 -2.3830 C 0 0 0 0 0 0 -1.1034 -0.7875 -1.7021 C 0 0 0 0 0 0 0.3487 -0.9604 -2.1919 C 0 0 0 0 0 0 -1.2347 -0.7418 -0.1529 C 0 0 1 0 0 0 -2.2778 -0.5331 0.0955 H 0 0 0 0 0 0 -0.8945 -2.0632 0.5531 C 0 0 0 0 0 0 0.2095 -2.2161 1.0824 O 0 0 0 0 0 0 -1.8328 -3.0191 0.5568 N 0 0 0 0 0 0 -1.5845 -4.2515 1.1596 N 0 0 0 0 0 0 -0.4035 0.3099 0.4196 N 0 0 0 0 0 0 -0.8023 1.5350 0.7676 C 0 0 0 0 0 0 -1.9352 1.9598 0.5512 O 0 0 0 0 0 0 0.2506 2.4005 1.3940 C 0 0 0 0 0 0 1.2578 1.8395 2.2305 C 0 0 0 0 0 0 2.2415 2.6591 2.8311 C 0 0 0 0 0 0 2.1848 4.0389 2.5825 C 0 0 0 0 0 0 1.2043 4.5906 1.7851 C 0 0 0 0 0 0 0.2162 3.8004 1.1779 C 0 0 0 0 0 0 1.3763 5.9348 1.7178 O 0 0 0 0 0 0 2.5035 6.2175 2.5065 C 0 0 0 0 0 0 3.0036 5.0186 3.0414 O 0 0 0 0 0 0 -1.2171 1.3517 -2.1599 H 0 0 0 0 0 0 -1.7684 0.3150 -3.4672 H 0 0 0 0 0 0 -2.7856 0.5649 -2.0545 H 0 0 0 0 0 0 -1.6588 -1.6621 -2.0449 H 0 0 0 0 0 0 0.9683 -0.1035 -1.9253 H 0 0 0 0 0 0 0.8153 -1.8505 -1.7685 H 0 0 0 0 0 0 0.3858 -1.0630 -3.2768 H 0 0 0 0 0 0 -2.7264 -2.8695 0.1097 H 0 0 0 0 0 0 -0.5723 -4.3834 1.1885 H 0 0 0 0 0 0 -1.9057 -4.2212 2.1258 H 0 0 0 0 0 0 0.5333 0.0234 0.6625 H 0 0 0 0 0 0 1.2785 0.7770 2.4278 H 0 0 0 0 0 0 3.0093 2.2427 3.4662 H 0 0 0 0 0 0 -0.5488 4.2508 0.5617 H 0 0 0 0 0 0 2.2223 6.8905 3.3173 H 0 0 0 0 0 0 3.2697 6.6923 1.8925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01461834 > 4_S_10_6_2_5 > -1.37622 > 5.02927e-05 > 1 > 4_S_10_6_2_5 > 4_S_10_6_2_5 > ZINC01461834-342 $$$$ ZINC01461835 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 8.0199 -1.9544 0.5342 C 0 0 0 0 0 0 7.9093 -2.6099 1.9266 C 0 0 0 0 0 0 9.3030 -3.1026 2.3657 C 0 0 0 0 0 0 7.2533 -1.6594 2.9716 C 0 0 2 0 0 0 7.9065 -0.8036 3.1558 H 0 0 0 0 0 0 6.9667 -2.4155 4.2834 C 0 0 0 0 0 0 6.1762 -3.3616 4.2917 O 0 0 0 0 0 0 7.6018 -1.9969 5.3852 N 0 0 0 0 0 0 7.3991 -2.6396 6.6053 N 0 0 0 0 0 0 5.9630 -1.2113 2.4608 N 0 0 0 0 0 0 5.3458 -0.0946 2.8577 C 0 0 0 0 0 0 5.8794 0.7398 3.5862 O 0 0 0 0 0 0 3.9679 0.1122 2.3050 C 0 0 0 0 0 0 3.0842 -0.9886 2.1188 C 0 0 0 0 0 0 1.7790 -0.7926 1.6108 C 0 0 0 0 0 0 1.3850 0.5197 1.3077 C 0 0 0 0 0 0 2.2306 1.5919 1.5006 C 0 0 0 0 0 0 3.5299 1.4253 2.0042 C 0 0 0 0 0 0 1.6013 2.7380 1.1378 O 0 0 0 0 0 0 0.3196 2.3535 0.7111 C 0 0 0 0 0 0 0.1980 0.9581 0.8181 O 0 0 0 0 0 0 8.6036 -1.0341 0.5753 H 0 0 0 0 0 0 8.5063 -2.6220 -0.1779 H 0 0 0 0 0 0 7.0439 -1.7076 0.1162 H 0 0 0 0 0 0 7.2774 -3.4939 1.8161 H 0 0 0 0 0 0 9.2611 -3.6758 3.2926 H 0 0 0 0 0 0 9.7427 -3.7576 1.6127 H 0 0 0 0 0 0 9.9904 -2.2700 2.5191 H 0 0 0 0 0 0 8.2080 -1.1891 5.3540 H 0 0 0 0 0 0 6.7012 -2.1245 7.1395 H 0 0 0 0 0 0 7.0016 -3.5588 6.4056 H 0 0 0 0 0 0 5.4454 -1.8577 1.8893 H 0 0 0 0 0 0 3.3952 -1.9904 2.3796 H 0 0 0 0 0 0 1.1007 -1.6206 1.4671 H 0 0 0 0 0 0 4.1763 2.2779 2.1567 H 0 0 0 0 0 0 0.1734 2.6556 -0.3266 H 0 0 0 0 0 0 -0.4330 2.8350 1.3366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01461835 > 4_R_10_6_2_5 > -0.866518 > 9.40427e-05 > 1 > 4_R_10_6_2_5 > 4_R_10_6_2_5 > ZINC01461835-343 $$$$ ZINC01470070 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.5095 -0.6855 0.3247 C 0 0 0 0 0 0 -3.7376 -1.3564 0.4990 C 0 0 0 0 0 0 -4.9415 -0.6261 0.4882 C 0 0 0 0 0 0 -4.9274 0.7707 0.3158 C 0 0 0 0 0 0 -3.6989 1.4395 0.1400 C 0 0 0 0 0 0 -2.4829 0.7176 0.1289 C 0 0 0 0 0 0 -1.1843 1.4561 -0.0393 C 0 0 0 0 0 0 -1.0586 2.6197 0.3394 O 0 0 0 0 0 0 -0.2136 0.7940 -0.6835 N 0 0 0 0 0 0 1.0263 1.3904 -0.9099 N 0 0 0 0 0 0 -6.5023 -1.4804 0.7027 S 0 0 0 0 0 0 -6.2387 -2.7787 1.3409 O 0 0 0 0 0 0 -7.4782 -0.5401 1.2730 O 0 0 0 0 0 0 -6.9765 -1.7977 -0.9314 N 0 0 0 0 0 0 -7.6076 -0.7301 -1.7267 C 0 0 0 0 0 0 -9.0535 -1.1013 -2.0910 C 0 0 0 0 0 0 -9.1696 -2.0065 -3.3254 C 0 0 0 0 0 0 -8.4630 -3.3614 -3.1777 C 0 0 0 0 0 0 -6.9369 -3.2349 -3.0403 C 0 0 0 0 0 0 -6.4538 -3.0091 -1.5942 C 0 0 0 0 0 0 -1.5936 -1.2577 0.3608 H 0 0 0 0 0 0 -3.7666 -2.4259 0.6521 H 0 0 0 0 0 0 -5.8580 1.3196 0.3280 H 0 0 0 0 0 0 -3.6880 2.5143 0.0178 H 0 0 0 0 0 0 -0.3704 -0.1457 -1.0154 H 0 0 0 0 0 0 0.9819 1.9256 -1.7755 H 0 0 0 0 0 0 1.1874 2.0634 -0.1592 H 0 0 0 0 0 0 -7.6302 0.1841 -1.1328 H 0 0 0 0 0 0 -7.0075 -0.4913 -2.6045 H 0 0 0 0 0 0 -9.6059 -0.1829 -2.2934 H 0 0 0 0 0 0 -9.5489 -1.5592 -1.2330 H 0 0 0 0 0 0 -8.7816 -1.4838 -4.2004 H 0 0 0 0 0 0 -10.2266 -2.1824 -3.5286 H 0 0 0 0 0 0 -8.6837 -3.9546 -4.0659 H 0 0 0 0 0 0 -8.8758 -3.9183 -2.3351 H 0 0 0 0 0 0 -6.5475 -2.4703 -3.7129 H 0 0 0 0 0 0 -6.4905 -4.1684 -3.3851 H 0 0 0 0 0 0 -5.3645 -2.9657 -1.5817 H 0 0 0 0 0 0 -6.7249 -3.8730 -0.9849 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC01470070 > 12.6567 > 5.68304e-05 > 1 > ZINC01470070-344 $$$$ ZINC01481884 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -5.6850 1.3436 -3.5422 C 0 0 0 0 0 0 -6.2628 2.4644 -3.9902 N 0 0 0 0 0 0 -5.8268 3.6590 -3.5410 C 0 0 0 0 0 0 -4.7659 3.6972 -2.6058 C 0 0 0 0 0 0 -4.2516 2.4298 -2.2231 C 0 0 0 0 0 0 -4.6852 1.2150 -2.6649 N 0 0 0 0 0 0 -3.2433 2.7076 -1.3184 N 0 0 0 0 0 0 -3.2151 4.0853 -1.2190 C 0 0 0 0 0 0 -4.0896 4.7199 -1.9543 N 0 0 0 0 0 0 -2.3773 1.7501 -0.6473 C 0 0 1 0 0 0 -2.8101 0.7521 -0.7403 H 0 0 0 0 0 0 -0.9307 1.7546 -1.2035 C 0 0 1 0 0 0 -0.6646 2.7688 -1.5084 H 0 0 0 0 0 0 -0.0265 1.3502 -0.0162 C 0 0 1 0 0 0 0.9749 1.7796 -0.0704 H 0 0 0 0 0 0 -0.7788 1.8332 1.2121 C 0 0 2 0 0 0 -2.2087 2.0215 0.8289 C 0 0 1 0 0 0 -3.0096 1.7793 1.5243 H 0 0 0 0 0 0 -1.3880 3.1407 1.1800 O 0 0 0 0 0 0 -0.2935 1.3726 2.5753 C 0 0 0 0 0 0 1.0230 1.8357 2.8224 O 0 0 0 0 0 0 0.0079 -0.0635 -0.0853 O 0 0 0 0 0 0 -0.7660 0.8735 -2.3098 O 0 0 0 0 0 0 -6.4237 4.7596 -4.0050 N 0 0 0 0 0 0 -6.0797 0.4198 -3.9432 H 0 0 0 0 0 0 -2.5206 4.6156 -0.5803 H 0 0 0 0 0 0 -0.9688 1.7383 3.3494 H 0 0 0 0 0 0 -0.3096 0.2823 2.6097 H 0 0 0 0 0 0 1.3291 1.4640 3.6361 H 0 0 0 0 0 0 -0.3089 -0.2498 -0.9694 H 0 0 0 0 0 0 0.0032 1.1380 -2.7956 H 0 0 0 0 0 0 -6.1023 5.6561 -3.6708 H 0 0 0 0 0 0 -7.1740 4.6748 -4.6708 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 28 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01481884 > 10_S_7_17_12_11 > 12_S_23_14_10_13 > 14_S_22_16_12_15 > 16_S_19_14_17_20 > 17_S_19_16_10_18 > 31.1881 > 9.76035e-05 > 1 > 10_S_7_17_12_11 > 12_S_23_14_10_13 > 14_S_22_16_12_15 > 16_S_19_14_17_20 > 17_S_19_16_10_18 > 10_S_7_17_12_11 > 12_S_23_14_10_13 > 14_S_22_16_12_15 > 16_S_19_14_17_20 > 17_S_19_16_10_18 > ZINC01481884-345 $$$$ ZINC01504079 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -4.6246 -4.1649 0.0251 C 0 0 0 0 0 0 -3.4045 -4.8903 0.0097 O 0 0 0 0 0 0 -2.2153 -4.1907 0.0019 C 0 0 0 0 0 0 -2.1349 -2.7791 0.0084 C 0 0 0 0 0 0 -0.8934 -2.1061 -0.0001 C 0 0 0 0 0 0 0.3082 -2.8674 -0.0157 C 0 0 0 0 0 0 0.2214 -4.2832 -0.0221 C 0 0 0 0 0 0 -1.0275 -4.9492 -0.0135 C 0 0 0 0 0 0 -1.1660 -6.3225 -0.0193 O 0 0 0 0 0 0 0.0018 -7.1290 -0.0347 C 0 0 0 0 0 0 1.5204 -2.2025 -0.0240 O 0 0 0 0 0 0 2.7273 -2.9516 -0.0399 C 0 0 0 0 0 0 -0.9377 -0.6183 0.0080 C 0 0 0 0 0 0 0.0568 0.1680 0.0024 N 0 0 0 0 0 0 -0.1402 1.5478 0.0114 N 0 0 0 0 0 0 0.8696 2.4334 0.0062 C 0 0 0 0 0 0 0.4510 3.6848 0.0167 N 0 0 0 0 0 0 -0.9226 3.5520 0.0292 N 0 0 0 0 0 0 -1.2784 2.2977 0.0262 N 0 0 0 0 0 0 2.1899 2.0239 -0.0086 N 0 0 0 0 0 0 -4.7107 -3.5472 0.9200 H 0 0 0 0 0 0 -4.7277 -3.5380 -0.8615 H 0 0 0 0 0 0 -5.4584 -4.8670 0.0295 H 0 0 0 0 0 0 -3.0368 -2.1871 0.0202 H 0 0 0 0 0 0 1.1227 -4.8709 -0.0339 H 0 0 0 0 0 0 -0.2888 -8.1795 -0.0374 H 0 0 0 0 0 0 0.5981 -6.9508 -0.9305 H 0 0 0 0 0 0 0.6154 -6.9601 0.8511 H 0 0 0 0 0 0 3.5739 -2.2652 -0.0447 H 0 0 0 0 0 0 2.8200 -3.5796 0.8472 H 0 0 0 0 0 0 2.8024 -3.5703 -0.9351 H 0 0 0 0 0 0 -1.9481 -0.1991 0.0199 H 0 0 0 0 0 0 2.4007 1.0373 -0.0156 H 0 0 0 0 0 0 2.9423 2.6920 -0.0124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01504079 > 5.77065 > 0.000154587 > 1 > ZINC01504079-346 $$$$ ZINC01505976 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 8.0960 1.5291 2.0364 C 0 0 0 0 0 0 7.0093 1.7926 2.9117 O 0 0 0 0 0 0 5.7307 1.6549 2.4186 C 0 0 0 0 0 0 4.6723 1.9420 3.3015 C 0 0 0 0 0 0 3.3326 1.8303 2.8838 C 0 0 0 0 0 0 3.0258 1.4240 1.5701 C 0 0 0 0 0 0 4.0833 1.1351 0.6785 C 0 0 0 0 0 0 5.4232 1.2498 1.0969 C 0 0 0 0 0 0 1.7287 1.3271 1.2161 N 0 0 0 0 0 0 1.2656 1.0236 -0.1280 C 0 0 1 0 0 0 1.7345 0.0943 -0.4594 H 0 0 0 0 0 0 -0.2712 0.8937 -0.1408 C 0 0 2 0 0 0 -0.5213 -0.0264 -0.6737 H 0 0 0 0 0 0 -0.7031 2.1187 -0.9246 C 0 0 1 0 0 0 -0.7745 2.9899 -0.2706 H 0 0 0 0 0 0 0.4673 2.2866 -1.8926 C 0 0 2 0 0 0 0.4262 1.5211 -2.6703 H 0 0 0 0 0 0 1.5720 2.0413 -1.0265 O 0 0 0 0 0 0 0.5798 3.6942 -2.4967 C 0 0 0 0 0 0 1.4709 3.6891 -3.5981 O 0 0 0 0 0 0 -1.9448 1.8539 -1.5431 O 0 0 0 0 0 0 -0.8567 0.9057 1.1506 O 0 0 0 0 0 0 8.0863 0.4952 1.6888 H 0 0 0 0 0 0 8.0873 2.2004 1.1766 H 0 0 0 0 0 0 9.0336 1.6886 2.5688 H 0 0 0 0 0 0 4.8935 2.2529 4.3116 H 0 0 0 0 0 0 2.5458 2.0574 3.5876 H 0 0 0 0 0 0 3.8878 0.8381 -0.3408 H 0 0 0 0 0 0 6.1962 1.0242 0.3792 H 0 0 0 0 0 0 1.0557 1.8386 1.7733 H 0 0 0 0 0 0 -0.3984 4.0177 -2.8555 H 0 0 0 0 0 0 0.9046 4.4138 -1.7442 H 0 0 0 0 0 0 1.5790 4.5756 -3.9061 H 0 0 0 0 0 0 -2.5319 1.5870 -0.8484 H 0 0 0 0 0 0 -0.3707 0.2742 1.6635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01505976 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 19.0441 > 8.35091e-05 > 1 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > 10_R_18_9_12_11 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_R_18_14_19_17 > ZINC01505976-347 $$$$ ZINC01514640 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1351 1.6006 -0.0744 C 0 0 0 0 0 0 -0.6639 1.7957 1.2044 C 0 0 0 0 0 0 0.0127 1.7791 2.4409 C 0 0 0 0 0 0 -0.6962 1.9590 3.6425 C 0 0 0 0 0 0 -2.0946 2.1579 3.6267 C 0 0 0 0 0 0 -2.7674 2.1746 2.3844 C 0 0 0 0 0 0 -2.0654 1.9957 1.1699 C 0 0 0 0 0 0 -2.6917 2.0025 -0.0266 N 0 0 0 0 0 0 -4.1314 2.1158 -0.2072 C 0 0 1 0 0 0 -4.4495 2.9947 0.3575 H 0 0 0 0 0 0 -4.4772 2.3409 -1.7076 C 0 0 1 0 0 0 -3.7647 3.0549 -2.1246 H 0 0 0 0 0 0 -4.4276 1.0274 -2.5043 C 0 0 1 0 0 0 -3.3904 0.7088 -2.6222 H 0 0 0 0 0 0 -5.2255 -0.0693 -1.8021 C 0 0 2 0 0 0 -6.2820 0.2025 -1.7478 H 0 0 0 0 0 0 -4.6770 -0.2319 -0.3804 C 0 0 0 0 0 0 -4.8228 1.0069 0.3060 O 0 0 0 0 0 0 -5.0896 -1.2582 -2.5625 O 0 0 0 0 0 0 -5.0099 1.2117 -3.7832 O 0 0 0 0 0 0 -5.7495 2.9092 -1.8937 O 0 0 0 0 0 0 -2.8407 2.3427 4.8870 N 0 3 0 0 0 0 -2.2146 2.2920 5.9413 O 0 0 0 0 0 0 -4.0499 2.5390 4.8256 O 0 5 0 0 0 0 -0.1866 0.6957 -0.5903 H 0 0 0 0 0 0 1.2016 1.5066 0.1316 H 0 0 0 0 0 0 -0.0002 2.4525 -0.7417 H 0 0 0 0 0 0 1.0821 1.6286 2.4771 H 0 0 0 0 0 0 -0.1622 1.9434 4.5821 H 0 0 0 0 0 0 -3.8380 2.3158 2.3833 H 0 0 0 0 0 0 -2.1633 1.6581 -0.8123 H 0 0 0 0 0 0 -5.2373 -0.9953 0.1595 H 0 0 0 0 0 0 -3.6321 -0.5459 -0.3858 H 0 0 0 0 0 0 -5.6085 -1.9322 -2.1466 H 0 0 0 0 0 0 -5.1504 0.3270 -4.1045 H 0 0 0 0 0 0 -5.9604 2.6867 -2.7958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01514640 > 9_R_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 7.99944 > 0.000106286 > 1 > 9_R_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > 9_R_18_8_11_10 > 11_R_21_9_13_12 > 13_R_20_11_15_14 > 15_S_19_13_17_16 > ZINC01514640-348 $$$$ ZINC01514648 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 2.5970 -1.4131 0.4611 C 0 0 0 0 0 0 1.6263 -0.2459 0.4731 C 0 0 0 0 0 0 0.2413 -0.4981 0.5418 C 0 0 0 0 0 0 -0.6778 0.5669 0.5526 C 0 0 0 0 0 0 -0.2273 1.9010 0.4863 C 0 0 0 0 0 0 1.1640 2.1542 0.4297 C 0 0 0 0 0 0 2.0900 1.0894 0.4190 C 0 0 0 0 0 0 3.5754 1.3976 0.3513 C 0 0 0 0 0 0 -1.2149 2.9219 0.5168 N 0 0 0 0 0 0 -1.1283 4.2004 0.1130 C 0 0 0 0 0 0 -0.1149 4.7472 -0.3222 O 0 0 0 0 0 0 -2.3974 5.0493 0.2406 C 0 0 2 0 0 0 -3.0974 4.5801 0.9349 H 0 0 0 0 0 0 -3.0722 5.3092 -1.1244 C 0 0 1 0 0 0 -2.3608 5.7930 -1.7978 H 0 0 0 0 0 0 -3.6533 4.0479 -1.8019 C 0 0 2 0 0 0 -2.9245 3.2356 -1.8201 H 0 0 0 0 0 0 -4.1451 4.2955 -3.2360 C 0 0 0 0 0 0 -4.8045 3.1138 -3.6314 O 0 0 0 0 0 0 -4.7790 3.6668 -1.0339 O 0 0 0 0 0 0 -4.1397 6.2035 -0.8438 O 0 0 0 0 0 0 -2.0263 6.3160 0.7565 O 0 0 0 0 0 0 3.2714 -1.3578 1.3158 H 0 0 0 0 0 0 2.0736 -2.3682 0.5099 H 0 0 0 0 0 0 3.1921 -1.4050 -0.4523 H 0 0 0 0 0 0 -0.1261 -1.5131 0.5862 H 0 0 0 0 0 0 -1.7334 0.3434 0.6042 H 0 0 0 0 0 0 1.5419 3.1649 0.4026 H 0 0 0 0 0 0 4.0873 1.0059 1.2304 H 0 0 0 0 0 0 4.0183 0.9492 -0.5381 H 0 0 0 0 0 0 3.7592 2.4716 0.3089 H 0 0 0 0 0 0 -2.1310 2.6258 0.8184 H 0 0 0 0 0 0 -4.8420 5.1344 -3.2787 H 0 0 0 0 0 0 -3.3192 4.5150 -3.9139 H 0 0 0 0 0 0 -5.2589 2.8174 -2.8486 H 0 0 0 0 0 0 -5.2027 4.5001 -0.8348 H 0 0 0 0 0 0 -3.7823 6.7923 -0.1821 H 0 0 0 0 0 0 -1.1365 6.4533 0.4422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01514648 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 9.34069 > 6.62553e-05 > 1 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > 12_S_22_10_14_13 > 14_R_21_12_16_15 > 16_S_20_14_18_17 > ZINC01514648-349 $$$$ ZINC01535610 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.4089 -0.4826 0.4626 C 0 0 0 0 0 0 -3.6206 -1.1606 0.2533 C 0 0 0 0 0 0 -4.7901 -0.5337 0.0289 N 0 0 0 0 0 0 -4.7973 0.8135 0.0117 C 0 0 0 0 0 0 -3.6401 1.5838 0.2165 C 0 0 0 0 0 0 -2.4152 0.9289 0.4370 C 0 0 0 0 0 0 -1.1608 1.7198 0.6639 C 0 0 0 0 0 0 -1.1803 2.8329 1.1858 O 0 0 0 0 0 0 -0.0443 1.1488 0.2002 N 0 0 0 0 0 0 1.2767 1.7565 0.2770 C 0 0 0 0 0 0 2.3523 0.8139 -0.2824 C 0 0 0 0 0 0 3.7587 1.4235 -0.2179 C 0 0 0 0 0 0 4.6845 0.4966 -0.7442 O 0 0 0 0 0 0 -6.1427 1.4731 -0.2382 C 0 0 0 0 0 0 -6.0550 2.6557 -1.0120 O 0 0 0 0 0 0 -1.5093 -1.0455 0.6588 H 0 0 0 0 0 0 -3.6526 -2.2400 0.2715 H 0 0 0 0 0 0 -3.6900 2.6642 0.1961 H 0 0 0 0 0 0 -0.1523 0.2573 -0.2572 H 0 0 0 0 0 0 1.2698 2.6956 -0.2795 H 0 0 0 0 0 0 1.4979 2.0058 1.3167 H 0 0 0 0 0 0 2.3430 -0.1244 0.2746 H 0 0 0 0 0 0 2.1182 0.5631 -1.3182 H 0 0 0 0 0 0 3.8043 2.3496 -0.7932 H 0 0 0 0 0 0 4.0291 1.6621 0.8120 H 0 0 0 0 0 0 5.5535 0.8705 -0.7105 H 0 0 0 0 0 0 -6.8062 0.7711 -0.7456 H 0 0 0 0 0 0 -6.5988 1.7063 0.7243 H 0 0 0 0 0 0 -6.9289 2.9830 -1.1489 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC01535610 > -43.0004 > 7.75149e-05 > 1 > ZINC01535610-350 $$$$ ZINC01539080 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1205 3.1610 4.2184 C 0 0 0 0 0 0 0.0747 3.3740 5.0254 N 0 0 0 0 0 0 -1.1601 3.0129 4.6192 C 0 0 0 0 0 0 -1.3185 2.4168 3.3463 C 0 0 0 0 0 0 -0.1196 2.2537 2.6025 C 0 0 0 0 0 0 1.1356 2.6130 2.9991 N 0 0 0 0 0 0 -0.5098 1.6620 1.4158 N 0 0 0 0 0 0 -1.8779 1.5089 1.5178 C 0 0 0 0 0 0 -2.4097 1.9402 2.6326 N 0 0 0 0 0 0 0.3309 1.2935 0.2914 C 0 0 0 0 0 0 0.3037 -0.2103 0.0365 C 0 0 2 0 0 0 0.5786 -0.7833 0.9252 H 0 0 0 0 0 0 0.9600 -0.7973 -1.2109 C 0 0 2 0 0 0 1.0641 -0.0083 -1.9569 H 0 0 0 0 0 0 -0.3805 -1.5067 -1.3973 C 0 0 1 0 0 0 -0.3295 -2.5263 -1.0081 H 0 0 0 0 0 0 -1.0044 -0.6181 -0.4346 O 0 0 0 0 0 0 -1.0855 -1.4312 -2.7462 C 0 0 0 0 0 0 -2.1721 -2.3347 -2.7649 O 0 0 0 0 0 0 2.2372 -1.6144 -1.0835 C 0 0 0 0 0 0 2.6313 -2.0483 -2.3696 O 0 0 0 0 0 0 -2.1842 3.2376 5.4458 N 0 0 0 0 0 0 2.0804 3.4749 4.6057 H 0 0 0 0 0 0 -2.4720 1.0585 0.7326 H 0 0 0 0 0 0 1.3513 1.6242 0.4886 H 0 0 0 0 0 0 -0.0089 1.8469 -0.5845 H 0 0 0 0 0 0 -1.4305 -0.4178 -2.9545 H 0 0 0 0 0 0 -0.3975 -1.7083 -3.5463 H 0 0 0 0 0 0 -2.6520 -2.2140 -3.5693 H 0 0 0 0 0 0 3.0363 -1.0150 -0.6451 H 0 0 0 0 0 0 2.0886 -2.4784 -0.4339 H 0 0 0 0 0 0 3.4100 -2.5805 -2.2899 H 0 0 0 0 0 0 -2.0179 3.6633 6.3425 H 0 0 0 0 0 0 -3.1080 2.9630 5.1451 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01539080 > 11_S_17_10_13_12 > 13_R_15_11_20_14 > 15_R_17_18_13_16 > -11.2466 > 6.48133e-05 > 1 > 11_S_17_10_13_12 > 13_R_15_11_20_14 > 15_R_17_18_13_16 > 11_S_17_10_13_12 > 13_R_15_11_20_14 > 15_R_17_18_13_16 > ZINC01539080-351 $$$$ ZINC01543212 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.7175 5.3466 5.0642 C 0 0 0 0 0 0 2.9561 4.9125 3.7367 O 0 0 0 0 0 0 2.1427 5.5818 2.7865 C 0 0 0 0 0 0 2.4264 5.0113 1.3922 C 0 0 0 0 0 0 1.7941 3.7450 1.2697 O 0 0 0 0 0 0 2.0245 3.1331 0.0385 C 0 0 0 0 0 0 1.5137 1.7683 0.0852 N 0 0 0 0 0 0 0.2143 1.3790 0.4147 C 0 0 0 0 0 0 0.0978 0.0166 0.3188 C 0 0 0 0 0 0 1.3745 -0.4840 -0.0949 C 0 0 0 0 0 0 2.2439 0.6270 -0.2420 C 0 0 0 0 0 0 3.5453 0.5834 -0.6436 N 0 0 0 0 0 0 3.9448 -0.6641 -0.8737 C 0 0 0 0 0 0 3.2409 -1.7898 -0.7701 N 0 0 0 0 0 0 1.9601 -1.7319 -0.3854 C 0 0 0 0 0 0 1.3219 -2.9028 -0.3127 N 0 0 0 0 0 0 -0.9988 -0.8555 0.5498 C 0 0 0 0 0 0 -1.8615 -1.6049 0.7265 N 0 0 0 0 0 0 -0.7265 2.3357 0.7744 N 0 0 0 0 0 0 2.9243 6.4118 5.1758 H 0 0 0 0 0 0 1.6856 5.1564 5.3623 H 0 0 0 0 0 0 3.3694 4.8044 5.7492 H 0 0 0 0 0 0 2.3815 6.6463 2.8008 H 0 0 0 0 0 0 1.0839 5.4793 3.0300 H 0 0 0 0 0 0 3.5028 4.9363 1.2286 H 0 0 0 0 0 0 2.0250 5.6848 0.6336 H 0 0 0 0 0 0 3.0944 3.0998 -0.1783 H 0 0 0 0 0 0 1.5111 3.6648 -0.7634 H 0 0 0 0 0 0 4.9708 -0.7792 -1.1914 H 0 0 0 0 0 0 0.3587 -2.9837 -0.0166 H 0 0 0 0 0 0 1.8167 -3.7562 -0.5220 H 0 0 0 0 0 0 -1.6435 2.1097 1.1345 H 0 0 0 0 0 0 -0.3850 3.2494 1.0499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 3 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01543212 > -74.0965 > 7.45664e-05 > 1 > ZINC01543212-352 $$$$ ZINC01547121 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.8867 2.6202 -7.8286 C 0 0 0 0 0 0 2.9426 1.4036 -7.8787 C 0 0 0 0 0 0 3.8003 0.1220 -7.9451 C 0 0 0 0 0 0 2.0783 1.4788 -9.1519 C 0 0 0 0 0 0 2.0362 1.4064 -6.6442 C 0 0 0 0 0 0 1.1862 2.4088 -6.3350 C 0 0 0 0 0 0 0.3489 2.3507 -5.1350 C 0 0 0 0 0 0 -0.4085 3.2706 -4.8273 O 0 0 0 0 0 0 0.4843 1.1263 -4.3184 C 0 0 0 0 0 0 -0.2890 0.9395 -3.1523 C 0 0 0 0 0 0 -0.1371 -0.2321 -2.3838 C 0 0 0 0 0 0 0.7722 -1.2267 -2.7993 C 0 0 0 0 0 0 1.5408 -1.0413 -3.9645 C 0 0 0 0 0 0 1.4025 0.1341 -4.7283 C 0 0 0 0 0 0 2.1688 0.2803 -5.8614 O 0 0 0 0 0 0 -0.8951 -0.4092 -1.2595 O 0 0 0 0 0 0 -0.1620 -0.0858 0.2255 S 0 0 0 0 0 0 1.0148 -0.9563 0.3375 O 0 0 0 0 0 0 -1.2170 -0.1254 1.2441 O 0 0 0 0 0 0 0.4441 1.4931 0.2272 N 0 0 0 0 0 0 4.4991 2.6079 -6.9259 H 0 0 0 0 0 0 4.5656 2.6315 -8.6822 H 0 0 0 0 0 0 3.3407 3.5638 -7.8411 H 0 0 0 0 0 0 3.1797 -0.7737 -7.9978 H 0 0 0 0 0 0 4.4461 0.1187 -8.8238 H 0 0 0 0 0 0 4.4450 0.0249 -7.0705 H 0 0 0 0 0 0 1.4892 2.3954 -9.1937 H 0 0 0 0 0 0 2.6935 1.4515 -10.0521 H 0 0 0 0 0 0 1.3831 0.6400 -9.2072 H 0 0 0 0 0 0 1.1006 3.2826 -6.9617 H 0 0 0 0 0 0 -1.0055 1.6932 -2.8552 H 0 0 0 0 0 0 0.8862 -2.1328 -2.2203 H 0 0 0 0 0 0 2.2392 -1.8046 -4.2760 H 0 0 0 0 0 0 1.4574 1.4187 0.2401 H 0 0 0 0 0 0 0.1204 1.9631 -0.6117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01547121 > -53.9827 > 9.86498e-05 > 1 > ZINC01547121-353 $$$$ ZINC01562170 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -2.4330 -0.5206 0.0927 C 0 0 0 0 0 0 -3.6362 -1.2355 -0.0753 C 0 0 0 0 0 0 -4.8728 -0.5515 -0.1409 C 0 0 0 0 0 0 -4.8820 0.8571 -0.0544 C 0 0 0 0 0 0 -3.6795 1.5715 0.1148 C 0 0 0 0 0 0 -2.4447 0.8913 0.1798 C 0 0 0 0 0 0 -1.1747 1.6698 0.3746 C 0 0 0 0 0 0 -1.1668 2.7422 0.9760 O 0 0 0 0 0 0 -0.0859 1.1482 -0.1958 N 0 0 0 0 0 0 1.2503 1.7181 -0.1617 C 0 0 0 0 0 0 2.2718 0.5821 -0.0317 C 0 0 0 0 0 0 1.9902 -0.4159 -0.9994 O 0 0 0 0 0 0 -6.1641 -1.2943 -0.3353 C 0 0 0 0 0 0 -7.1161 -0.7814 -0.9203 O 0 0 0 0 0 0 -6.2189 -2.5087 0.2172 N 0 0 0 0 0 0 -7.3569 -3.4114 0.1799 C 0 0 0 0 0 0 -6.8461 -4.8487 0.0243 C 0 0 0 0 0 0 -5.8259 -5.0906 0.9796 O 0 0 0 0 0 0 -1.5034 -1.0674 0.1579 H 0 0 0 0 0 0 -3.5989 -2.3122 -0.1572 H 0 0 0 0 0 0 -5.8194 1.3929 -0.1140 H 0 0 0 0 0 0 -3.7034 2.6500 0.1911 H 0 0 0 0 0 0 -0.1649 0.2799 -0.7050 H 0 0 0 0 0 0 1.4122 2.2730 -1.0866 H 0 0 0 0 0 0 1.3678 2.4266 0.6608 H 0 0 0 0 0 0 3.2843 0.9642 -0.1715 H 0 0 0 0 0 0 2.2267 0.1409 0.9655 H 0 0 0 0 0 0 2.6679 -1.0758 -0.9632 H 0 0 0 0 0 0 -5.4133 -2.8605 0.7139 H 0 0 0 0 0 0 -7.9139 -3.3030 1.1113 H 0 0 0 0 0 0 -8.0430 -3.1652 -0.6332 H 0 0 0 0 0 0 -7.6632 -5.5589 0.1611 H 0 0 0 0 0 0 -6.4456 -5.0046 -0.9789 H 0 0 0 0 0 0 -5.5690 -6.0003 0.9279 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01562170 > -23.7904 > 0.000183691 > 1 > ZINC01562170-354 $$$$ ZINC01562641 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1535 0.3572 -0.4198 C 0 0 0 0 0 0 0.0157 1.7616 -0.2714 O 0 0 0 0 0 0 1.2971 2.2446 -0.1056 C 0 0 0 0 0 0 1.5081 3.6100 0.1274 C 0 0 0 0 0 0 2.8396 4.0138 0.2759 C 0 0 0 0 0 0 3.8610 3.1467 0.1894 N 0 0 0 0 0 0 3.5450 1.8774 -0.0475 C 0 0 0 0 0 0 2.3273 1.3828 -0.1993 N 0 0 0 0 0 0 4.5313 0.9590 -0.1501 O 0 0 0 0 0 0 5.8785 1.3937 -0.0027 C 0 0 0 0 0 0 0.3529 4.5789 0.2808 C 0 0 1 0 0 0 -0.4692 4.2900 -0.3772 H 0 0 0 0 0 0 -0.1285 4.6946 1.7225 C 0 0 1 0 0 0 0.7222 4.7913 2.4006 H 0 0 0 0 0 0 -0.9284 5.9832 1.6794 C 0 0 2 0 0 0 -1.9440 5.7878 1.3286 H 0 0 0 0 0 0 -0.1664 6.8345 0.6428 C 0 0 1 0 0 0 0.4444 7.5853 1.1473 H 0 0 0 0 0 0 0.7070 5.9216 -0.0255 O 0 0 0 0 0 0 -1.0869 7.4919 -0.4031 C 0 0 0 0 0 0 -0.4359 8.5977 -0.9971 O 0 0 0 0 0 0 -0.9574 6.5503 2.9781 O 0 0 0 0 0 0 -0.9687 3.6338 2.1122 O 0 0 0 0 0 0 -1.2151 0.1272 -0.5044 H 0 0 0 0 0 0 0.3402 -0.0098 -1.3206 H 0 0 0 0 0 0 0.2361 -0.1824 0.4447 H 0 0 0 0 0 0 3.0960 5.0429 0.4803 H 0 0 0 0 0 0 6.1455 2.1267 -0.7654 H 0 0 0 0 0 0 6.0510 1.8269 0.9836 H 0 0 0 0 0 0 6.5476 0.5409 -0.1127 H 0 0 0 0 0 0 -1.3895 6.7704 -1.1635 H 0 0 0 0 0 0 -1.9966 7.8635 0.0703 H 0 0 0 0 0 0 -0.8938 8.8400 -1.7882 H 0 0 0 0 0 0 -1.2770 7.4386 2.9169 H 0 0 0 0 0 0 -1.2749 3.8479 2.9823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC01562641 > 11_S_19_13_4_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > -84.6167 > 0.000106716 > 1 > 11_S_19_13_4_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > 11_S_19_13_4_12 > 13_S_23_15_11_14 > 15_S_22_13_17_16 > 17_S_19_15_20_18 > ZINC01562641-355 $$$$ ZINC01574785 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.3069 0.1068 -1.3903 C 0 0 0 0 0 0 -3.0082 -0.6581 -1.5867 C 0 0 0 0 0 0 -2.9720 -1.7118 -2.2186 O 0 0 0 0 0 0 -1.9688 -0.0602 -0.9994 O 0 0 0 0 0 0 -0.6800 -0.6427 -1.1220 C 0 0 0 0 0 0 0.3227 0.1988 -0.3222 C 0 0 1 0 0 0 -0.0936 0.4284 0.6602 H 0 0 0 0 0 0 1.7005 -0.4372 -0.1223 C 0 0 2 0 0 0 1.7103 -1.1420 0.7104 H 0 0 0 0 0 0 2.6102 0.7616 0.1308 C 0 0 2 0 0 0 2.7212 0.9075 1.2070 H 0 0 0 0 0 0 1.8269 1.9440 -0.4924 C 0 0 1 0 0 0 2.3597 2.4711 -1.2865 H 0 0 0 0 0 0 0.6284 1.4200 -0.9876 O 0 0 0 0 0 0 1.5345 3.0060 0.5466 N 0 0 0 0 0 0 0.2369 3.3520 0.9013 C 0 0 0 0 0 0 -0.0078 4.3285 1.7973 C 0 0 0 0 0 0 1.0970 5.0512 2.4061 C 0 0 0 0 0 0 2.3702 4.7605 2.0641 C 0 0 0 0 0 0 2.6399 3.7094 1.0899 C 0 0 0 0 0 0 3.7840 3.4110 0.7389 O 0 0 0 0 0 0 0.8560 6.0154 3.3029 O 0 0 0 0 0 0 3.8858 0.5647 -0.4702 O 0 0 0 0 0 0 2.1753 -1.0954 -1.2782 O 0 0 0 0 0 0 -4.5619 0.1510 -0.3320 H 0 0 0 0 0 0 -4.2062 1.1228 -1.7708 H 0 0 0 0 0 0 -5.1191 -0.3860 -1.9244 H 0 0 0 0 0 0 -0.3825 -0.7062 -2.1697 H 0 0 0 0 0 0 -0.7064 -1.6593 -0.7269 H 0 0 0 0 0 0 -0.6030 2.8458 0.4475 H 0 0 0 0 0 0 -1.0316 4.5763 2.0425 H 0 0 0 0 0 0 3.1964 5.2967 2.5068 H 0 0 0 0 0 0 -0.0803 6.0958 3.4041 H 0 0 0 0 0 0 4.4121 1.3318 -0.2676 H 0 0 0 0 0 0 3.0593 -0.7371 -1.3711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01574785 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > 20.3085 > 8.68111e-05 > 1 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > 6_S_14_8_5_7 > 8_R_24_10_6_9 > 10_R_23_12_8_11 > 12_R_14_15_10_13 > ZINC01574785-356 $$$$ ZINC01576874 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -3.5718 8.4718 7.4845 H 0 0 0 0 0 0 -3.9913 6.4945 7.0218 C 0 0 0 0 0 0 -4.0520 5.6274 5.9820 N 0 0 0 0 0 0 -3.7588 6.0524 4.7027 N 0 0 0 0 0 0 -3.9022 5.0179 3.9433 C 0 0 0 0 0 0 -3.6713 5.0865 2.4902 C 0 0 0 0 0 0 -3.8440 3.9213 1.7114 C 0 0 0 0 0 0 -3.6313 3.9526 0.3195 C 0 0 0 0 0 0 -3.2425 5.1499 -0.3156 C 0 0 0 0 0 0 -3.0688 6.3163 0.4586 C 0 0 0 0 0 0 -3.2812 6.2862 1.8504 C 0 0 0 0 0 0 -3.0142 5.1766 -1.8215 C 0 0 0 0 0 0 -1.5567 5.5197 -2.1638 C 0 0 0 0 0 0 -4.0000 6.1223 -2.5236 C 0 0 0 0 0 0 -4.2837 6.0514 8.2656 N 0 0 0 0 0 0 -4.2926 6.7604 9.5133 N 0 3 0 0 0 0 -3.9951 7.9478 9.4820 O 0 0 0 0 0 0 -4.6023 6.0813 10.4795 O 0 5 0 0 0 0 -4.3093 4.6546 6.0996 H 0 0 0 0 0 0 -4.2005 4.0396 4.3310 H 0 0 0 0 0 0 -4.1413 2.9884 2.1684 H 0 0 0 0 0 0 -3.7684 3.0505 -0.2602 H 0 0 0 0 0 0 -2.7710 7.2405 -0.0160 H 0 0 0 0 0 0 -3.1395 7.1968 2.4133 H 0 0 0 0 0 0 -3.2050 4.1733 -2.2061 H 0 0 0 0 0 0 -1.2845 6.5195 -1.8255 H 0 0 0 0 0 0 -0.8692 4.8126 -1.6985 H 0 0 0 0 0 0 -1.3872 5.4799 -3.2403 H 0 0 0 0 0 0 -3.8690 6.0920 -3.6058 H 0 0 0 0 0 0 -5.0315 5.8391 -2.3114 H 0 0 0 0 0 0 -3.8672 7.1565 -2.2058 H 0 0 0 0 0 0 -4.5448 5.0930 8.4332 H 0 0 0 0 0 0 -3.6384 7.7662 6.7550 N 0 3 0 0 0 0 -3.4347 8.0180 5.7937 H 0 0 0 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 33 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 33 34 1 0 0 0 M CHG 3 16 1 18 -1 33 1 M END > ZINC01576874 > 20.1023 > 3.62099e-05 > 1 > ZINC01576874-357 $$$$ ZINC01582235 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.5268 5.2287 0.3653 C 0 0 0 0 0 0 -2.5154 3.8105 0.2848 O 0 0 0 0 0 0 -1.2932 3.1792 0.1819 C 0 0 0 0 0 0 -0.0459 3.8451 0.1244 C 0 0 0 0 0 0 1.1653 3.1236 0.0136 C 0 0 0 0 0 0 1.1240 1.7034 -0.0211 C 0 0 0 0 0 0 -0.1184 1.0392 0.0453 C 0 0 0 0 0 0 -1.3128 1.7742 0.1398 C 0 0 0 0 0 0 -2.5160 1.1387 0.2000 O 0 0 0 0 0 0 2.2415 0.9556 -0.0939 N 0 0 0 0 0 0 3.1034 0.9842 -1.2625 C 0 0 2 0 0 0 4.0474 0.5296 -0.9525 H 0 0 0 0 0 0 3.3532 2.4192 -1.7917 C 0 0 2 0 0 0 2.5214 2.6914 -2.4454 H 0 0 0 0 0 0 4.6599 2.4686 -2.5941 C 0 0 0 0 0 0 5.1733 3.8837 -2.3721 C 0 0 1 0 0 0 4.7123 4.5604 -3.0944 H 0 0 0 0 0 0 4.7014 4.2245 -0.9587 C 0 0 0 0 0 0 3.4590 3.4746 -0.7801 N 0 0 0 0 0 0 2.4604 3.8967 0.0238 C 0 0 0 0 0 0 2.5530 4.9197 0.7065 O 0 0 0 0 0 0 6.5788 3.9283 -2.4866 O 0 0 0 0 0 0 2.5662 0.2676 -2.3224 O 0 0 0 0 0 0 2.6543 -1.1434 -2.1893 C 0 0 0 0 0 0 -3.5559 5.5767 0.4533 H 0 0 0 0 0 0 -1.9835 5.5830 1.2425 H 0 0 0 0 0 0 -2.1014 5.6825 -0.5309 H 0 0 0 0 0 0 0.0106 4.9220 0.1721 H 0 0 0 0 0 0 -0.1695 -0.0390 0.0138 H 0 0 0 0 0 0 -3.1976 1.7951 0.2601 H 0 0 0 0 0 0 2.1850 0.0511 0.3520 H 0 0 0 0 0 0 5.3824 1.7541 -2.1969 H 0 0 0 0 0 0 4.5132 2.2308 -3.6481 H 0 0 0 0 0 0 5.4117 3.8798 -0.2056 H 0 0 0 0 0 0 4.5727 5.3011 -0.8320 H 0 0 0 0 0 0 6.8702 4.8214 -2.3745 H 0 0 0 0 0 0 3.6920 -1.4689 -2.1066 H 0 0 0 0 0 0 2.1033 -1.5004 -1.3186 H 0 0 0 0 0 0 2.2246 -1.6182 -3.0713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 20 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01582235 > 11_S_23_10_13_12 > 13_S_19_11_15_14 > 16_S_22_18_15_17 > 10.0248 > 0.00010303 > 1 > 11_S_23_10_13_12 > 13_S_19_11_15_14 > 16_S_22_18_15_17 > 11_S_23_10_13_12 > 13_S_19_11_15_14 > 16_S_22_18_15_17 > ZINC01582235-358 $$$$ ZINC01588283 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.5992 2.8368 5.9684 C 0 0 0 0 0 0 -4.5260 3.9116 5.7755 C 0 0 0 0 0 0 -3.5848 3.4634 4.8148 O 0 0 0 0 0 0 -2.5472 4.2527 4.4907 C 0 0 0 0 0 0 -2.3413 5.3697 4.9691 O 0 0 0 0 0 0 -1.6608 3.6379 3.4833 C 0 0 0 0 0 0 -1.7979 2.3612 2.8739 C 0 0 0 0 0 0 -0.8164 2.1219 2.0063 N 0 0 0 0 0 0 -0.0146 3.2273 2.0381 N 0 0 0 0 0 0 -0.5268 4.1486 2.9287 C 0 0 0 0 0 0 0.0497 5.3592 3.1714 O 0 0 0 0 0 0 1.2511 3.3168 1.2237 C 0 0 2 0 0 0 1.5409 4.3669 1.2804 H 0 0 0 0 0 0 1.0202 2.8041 -0.2011 C 0 0 2 0 0 0 -0.0242 2.9543 -0.4826 H 0 0 0 0 0 0 1.4180 1.3272 -0.1153 C 0 0 1 0 0 0 2.1003 1.0474 -0.9191 H 0 0 0 0 0 0 2.0667 1.1493 1.2774 C 0 0 2 0 0 0 1.4142 0.5737 1.9365 H 0 0 0 0 0 0 2.2030 2.4710 1.7880 O 0 0 0 0 0 0 3.4629 0.5067 1.2179 C 0 0 0 0 0 0 3.8485 0.0311 2.4950 O 0 0 0 0 0 0 0.2487 0.5409 -0.2131 O 0 0 0 0 0 0 1.8129 3.4891 -1.1530 O 0 0 0 0 0 0 -6.3382 3.1548 6.7039 H 0 0 0 0 0 0 -6.1235 2.6333 5.0344 H 0 0 0 0 0 0 -5.1601 1.9023 6.3187 H 0 0 0 0 0 0 -4.0219 4.1143 6.7218 H 0 0 0 0 0 0 -4.9827 4.8441 5.4402 H 0 0 0 0 0 0 -2.5634 1.6140 3.0282 H 0 0 0 0 0 0 -0.4556 5.7819 3.8545 H 0 0 0 0 0 0 3.4508 -0.3466 0.5384 H 0 0 0 0 0 0 4.1973 1.2166 0.8349 H 0 0 0 0 0 0 4.7607 -0.2127 2.4682 H 0 0 0 0 0 0 -0.3020 0.7994 0.5239 H 0 0 0 0 0 0 1.6095 3.1329 -2.0052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01588283 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 41.7298 > 7.26438e-05 > 1 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > 12_S_20_9_14_13 > 14_S_24_12_16_15 > 16_R_23_14_18_17 > 18_R_20_16_21_19 > ZINC01588283-359 $$$$ ZINC01588333 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.4769 0.8821 0.8796 C 0 0 0 0 0 0 -0.4863 2.0616 0.8578 C 0 0 0 0 0 0 -0.4144 2.9509 1.7046 O 0 0 0 0 0 0 -1.5240 2.1146 -0.2603 C 0 0 0 0 0 0 -2.6268 1.1082 -0.0846 C 0 0 0 0 0 0 -3.7487 1.1648 0.7954 C 0 0 0 0 0 0 -4.4388 0.0129 0.5410 C 0 0 0 0 0 0 -3.7295 -0.6557 -0.4275 N 0 0 0 0 0 0 -3.9910 -1.5519 -0.8169 H 0 0 0 0 0 0 -2.6238 0.0061 -0.8222 N 0 0 0 0 0 0 -5.6496 -0.5086 1.1339 C 0 0 0 0 0 0 -6.5393 -1.4361 0.6691 C 0 0 0 0 0 0 -7.5066 -1.5537 1.7116 C 0 0 0 0 0 0 -7.2327 -0.7632 2.7406 N 0 0 0 0 0 0 -6.0956 -0.1366 2.3792 N 0 0 0 0 0 0 -5.6341 0.5346 2.9790 H 0 0 0 0 0 0 -8.7355 -2.4184 1.7544 C 0 0 0 0 0 0 -8.4231 -3.8820 2.0542 C 0 0 0 0 0 0 -8.5171 -4.7461 1.1838 O 0 0 0 0 0 0 -8.0132 -4.2457 3.4752 C 0 0 0 0 0 0 -0.0171 -0.0204 0.5188 H 0 0 0 0 0 0 1.3371 1.0878 0.2435 H 0 0 0 0 0 0 0.8290 0.7026 1.8951 H 0 0 0 0 0 0 -1.9399 3.1210 -0.2970 H 0 0 0 0 0 0 -1.0145 1.9564 -1.2106 H 0 0 0 0 0 0 -4.0026 1.9423 1.5005 H 0 0 0 0 0 0 -6.5146 -1.9557 -0.2771 H 0 0 0 0 0 0 -9.4301 -2.0528 2.5104 H 0 0 0 0 0 0 -9.2614 -2.3665 0.8015 H 0 0 0 0 0 0 -8.8967 -4.4253 4.0867 H 0 0 0 0 0 0 -7.4023 -5.1480 3.4713 H 0 0 0 0 0 0 -7.4356 -3.4374 3.9242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01588333 > 0.130939 > 0.000126589 > 1 > ZINC01588333-360 $$$$ ZINC01588333 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7613 1.5815 1.0968 C 0 0 0 0 0 0 -0.1407 1.2877 -0.0931 C 0 0 0 0 0 0 0.2256 0.5426 -1.0007 O 0 0 0 0 0 0 -1.5198 1.9483 -0.1222 C 0 0 0 0 0 0 -2.6443 0.9637 0.0017 C 0 0 0 0 0 0 -3.7845 0.9974 0.7579 C 0 0 0 0 0 0 -4.4735 -0.2109 0.4347 C 0 0 0 0 0 0 -3.8062 -0.9327 -0.4542 N 0 0 0 0 0 0 -1.9859 -0.5336 -1.3624 H 0 0 0 0 0 0 -2.7020 -0.2100 -0.7177 N 0 0 0 0 0 0 -5.7487 -0.6996 0.9482 C 0 0 0 0 0 0 -6.4567 -1.8377 0.6872 C 0 0 0 0 0 0 -7.6183 -1.7276 1.5082 C 0 0 0 0 0 0 -7.6296 -0.6037 2.2167 N 0 0 0 0 0 0 -6.4817 0.0121 1.8668 N 0 0 0 0 0 0 -6.2098 0.9074 2.2454 H 0 0 0 0 0 0 -8.7700 -2.6863 1.6321 C 0 0 0 0 0 0 -8.4594 -3.8944 2.5132 C 0 0 0 0 0 0 -8.5844 -5.0425 2.0898 O 0 0 0 0 0 0 -8.0323 -3.6388 3.9530 C 0 0 0 0 0 0 1.6858 1.0092 1.0184 H 0 0 0 0 0 0 1.0117 2.6414 1.1311 H 0 0 0 0 0 0 0.2625 1.3064 2.0258 H 0 0 0 0 0 0 -1.5786 2.6828 0.6806 H 0 0 0 0 0 0 -1.6156 2.4983 -1.0584 H 0 0 0 0 0 0 -4.0867 1.7747 1.4422 H 0 0 0 0 0 0 -6.1722 -2.6259 0.0056 H 0 0 0 0 0 0 -9.6425 -2.1789 2.0428 H 0 0 0 0 0 0 -9.0595 -3.0468 0.6454 H 0 0 0 0 0 0 -8.3843 -4.4414 4.6003 H 0 0 0 0 0 0 -6.9455 -3.5902 4.0144 H 0 0 0 0 0 0 -8.4419 -2.6940 4.3100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01588333 > 6.41041 > 0.000174719 > 1 > ZINC01588333-361 $$$$ ZINC01590245 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.7182 3.4551 5.5988 C 0 0 0 0 0 0 -2.1480 3.0381 5.7324 C 0 0 0 0 0 0 -3.0456 3.4697 6.6749 C 0 0 0 0 0 0 -4.2781 2.8009 6.3971 C 0 0 0 0 0 0 -5.5712 2.7728 6.9479 C 0 0 0 0 0 0 -6.5109 1.9871 6.4112 N 0 0 0 0 0 0 -6.1945 1.2382 5.3555 C 0 0 0 0 0 0 -5.0299 1.1430 4.7206 N 0 0 0 0 0 0 -4.0908 1.9608 5.2712 C 0 0 0 0 0 0 -2.7650 2.1214 4.8706 N 0 0 0 0 0 0 -2.1268 1.4549 3.7305 C 0 0 1 0 0 0 -1.1111 1.8361 3.6462 H 0 0 0 0 0 0 -2.0190 -0.0651 3.9168 C 0 0 0 0 0 0 -1.3242 -0.6783 2.6912 C 0 0 0 0 0 0 -2.0096 -0.3066 1.4945 O 0 0 0 0 0 0 -2.0788 1.0692 1.2447 C 0 0 1 0 0 0 -2.6178 1.2138 0.3056 H 0 0 0 0 0 0 -2.8485 1.7474 2.3976 C 0 0 2 0 0 0 -3.8554 1.3289 2.4002 H 0 0 0 0 0 0 -2.9495 3.1370 2.1699 O 0 0 0 0 0 0 -0.8149 1.6570 1.1663 O 0 0 0 0 0 0 -0.0834 1.2534 0.0185 C 0 0 0 0 0 0 -5.9282 3.5021 8.0066 N 0 0 0 0 0 0 -0.5440 3.9483 4.6421 H 0 0 0 0 0 0 -0.4398 4.1558 6.3862 H 0 0 0 0 0 0 -0.0509 2.5959 5.6706 H 0 0 0 0 0 0 -2.8787 4.1727 7.4765 H 0 0 0 0 0 0 -6.9903 0.6202 4.9665 H 0 0 0 0 0 0 -3.0076 -0.5114 4.0281 H 0 0 0 0 0 0 -1.4615 -0.3019 4.8233 H 0 0 0 0 0 0 -1.3211 -1.7656 2.7696 H 0 0 0 0 0 0 -0.2801 -0.3661 2.6415 H 0 0 0 0 0 0 -2.0769 3.4262 1.9422 H 0 0 0 0 0 0 0.0809 0.1750 0.0077 H 0 0 0 0 0 0 0.8924 1.7390 0.0180 H 0 0 0 0 0 0 -0.5982 1.5366 -0.9006 H 0 0 0 0 0 0 -5.3393 4.2590 8.3125 H 0 0 0 0 0 0 -6.9081 3.5545 8.2356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01590245 > 11_S_10_18_13_12 > 16_S_15_21_18_17 > 18_R_20_16_11_19 > -73.1557 > 7.01455e-05 > 1 > 11_S_10_18_13_12 > 16_S_15_21_18_17 > 18_R_20_16_11_19 > 11_S_10_18_13_12 > 16_S_15_21_18_17 > 18_R_20_16_11_19 > ZINC01590245-362 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6395 2.7025 -4.6622 C 0 0 0 0 0 0 -2.3306 2.2390 -3.4091 C 0 0 0 0 0 0 -1.1826 1.4624 -3.4885 N 0 0 0 0 0 0 -0.7855 1.4432 -4.8133 C 0 0 0 0 0 0 -1.6560 2.1952 -5.5550 C 0 0 0 0 0 0 -1.4068 2.3060 -7.0025 C 0 0 0 0 0 0 -2.1251 2.9580 -7.7580 O 0 0 0 0 0 0 -0.3305 1.6386 -7.4480 N 0 0 0 0 0 0 -0.1484 1.7046 -8.4322 H 0 0 0 0 0 0 0.4955 0.8915 -6.5991 C 0 0 0 0 0 0 0.3168 0.7659 -5.3168 N 0 0 0 0 0 0 1.5399 0.2856 -7.2570 N 0 0 0 0 0 0 -0.5285 0.7807 -2.3865 C 0 0 0 0 0 0 -0.7797 1.4870 -1.2130 O 0 0 0 0 0 0 -0.0394 1.0009 -0.1052 C 0 0 0 0 0 0 -0.4819 1.7631 1.1500 C 0 0 0 0 0 0 -1.6239 1.1460 1.7118 O 0 0 0 0 0 0 -3.4776 3.3349 -4.9156 H 0 0 0 0 0 0 -2.8172 2.3890 -2.4557 H 0 0 0 0 0 0 1.7346 0.3401 -8.2431 H 0 0 0 0 0 0 2.2035 -0.2818 -6.7511 H 0 0 0 0 0 0 0.5416 0.7438 -2.5978 H 0 0 0 0 0 0 -0.9252 -0.2335 -2.3251 H 0 0 0 0 0 0 -0.1646 -0.0756 0.0262 H 0 0 0 0 0 0 1.0204 1.1860 -0.2874 H 0 0 0 0 0 0 0.3130 1.7454 1.8965 H 0 0 0 0 0 0 -0.6825 2.8096 0.9155 H 0 0 0 0 0 0 -2.0289 1.7483 2.3168 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -28.3768 > 0.000122536 > 1 > ZINC01590997-363 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.0677 0.9947 -5.4611 C 0 0 0 0 0 0 -3.0222 0.0524 -4.4617 C 0 0 0 0 0 0 -1.8416 0.2038 -3.7437 N 0 0 0 0 0 0 -1.1773 1.2671 -4.3315 C 0 0 0 0 0 0 -1.8798 1.7728 -5.3776 C 0 0 0 0 0 0 -1.3084 2.9269 -6.1356 C 0 0 0 0 0 0 -1.9253 3.3719 -7.1016 O 0 0 0 0 0 0 -0.0863 3.4665 -5.6970 N 0 0 0 0 0 0 0.4797 1.4774 -3.1427 H 0 0 0 0 0 0 0.5072 2.9354 -4.6746 C 0 0 0 0 0 0 0.0283 1.8432 -3.9808 N 0 0 0 0 0 0 1.6816 3.4520 -4.1990 N 0 0 0 0 0 0 -1.4358 -0.6471 -2.6292 C 0 0 0 0 0 0 -0.3135 -0.1343 -1.9786 O 0 0 0 0 0 0 -0.5806 0.8829 -1.0220 C 0 0 0 0 0 0 0.7696 1.2968 -0.4256 C 0 0 0 0 0 0 1.5339 2.0071 -1.3864 O 0 0 0 0 0 0 -3.8604 1.1220 -6.1842 H 0 0 0 0 0 0 -3.7294 -0.7229 -4.2044 H 0 0 0 0 0 0 2.0986 4.2667 -4.6219 H 0 0 0 0 0 0 2.1040 3.1693 -3.3281 H 0 0 0 0 0 0 -1.1679 -1.6182 -3.0471 H 0 0 0 0 0 0 -2.2773 -0.7821 -1.9475 H 0 0 0 0 0 0 -1.0993 1.7380 -1.4585 H 0 0 0 0 0 0 -1.2205 0.4823 -0.2343 H 0 0 0 0 0 0 0.6098 1.9413 0.4401 H 0 0 0 0 0 0 1.3205 0.4210 -0.0787 H 0 0 0 0 0 0 2.3697 2.2092 -0.9872 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -50.8629 > 0.000102578 > 1 > ZINC01590997-364 $$$$ ZINC01590997 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.6928 2.5598 -4.6356 C 0 0 0 0 0 0 -2.3080 2.0988 -3.4007 C 0 0 0 0 0 0 -1.1114 1.3951 -3.5026 N 0 0 0 0 0 0 -0.7068 1.3866 -4.8293 C 0 0 0 0 0 0 -1.6846 2.1153 -5.5554 C 0 0 0 0 0 0 -1.4319 2.2126 -6.9376 C 0 0 0 0 0 0 -2.2938 2.8832 -7.7511 O 0 0 0 0 0 0 -0.3326 1.6345 -7.4539 N 0 0 0 0 0 0 -3.0057 3.2472 -7.2526 H 0 0 0 0 0 0 0.4881 0.9889 -6.6414 C 0 0 0 0 0 0 0.4068 0.7909 -5.3372 N 0 0 0 0 0 0 1.5751 0.4403 -7.2368 N 0 0 0 0 0 0 -0.4068 0.7559 -2.4069 C 0 0 0 0 0 0 -0.7800 1.3761 -1.2171 O 0 0 0 0 0 0 -0.2287 0.7505 -0.0687 C 0 0 0 0 0 0 -0.7471 1.4760 1.1792 C 0 0 0 0 0 0 -2.0330 0.9929 1.5170 O 0 0 0 0 0 0 -3.5756 3.1378 -4.8652 H 0 0 0 0 0 0 -2.7852 2.2116 -2.4347 H 0 0 0 0 0 0 1.5616 0.3858 -8.2422 H 0 0 0 0 0 0 2.0916 -0.2476 -6.7158 H 0 0 0 0 0 0 0.6676 0.8559 -2.5771 H 0 0 0 0 0 0 -0.6769 -0.3016 -2.4079 H 0 0 0 0 0 0 -0.4719 -0.3131 -0.0300 H 0 0 0 0 0 0 0.8583 0.8350 -0.1127 H 0 0 0 0 0 0 -0.0813 1.2848 2.0218 H 0 0 0 0 0 0 -0.7677 2.5551 1.0206 H 0 0 0 0 0 0 -2.3863 1.5251 2.2135 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 20 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01590997 > -100.047 > 6.78851e-05 > 1 > ZINC01590997-365 $$$$ ZINC01591621 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.0996 1.2927 -1.3365 C 0 0 0 0 0 0 3.6680 1.6198 -0.9090 C 0 0 0 0 0 0 3.4943 1.1918 0.4342 O 0 0 0 0 0 0 2.2635 1.4340 0.9912 C 0 0 0 0 0 0 2.0492 1.0834 2.2777 C 0 0 0 0 0 0 0.8539 1.3998 3.0572 C 0 0 0 0 0 0 0.8219 1.2502 4.2755 O 0 0 0 0 0 0 -0.3306 1.9473 2.5596 N 0 0 0 0 0 0 -0.8805 1.7968 1.1832 C 0 0 2 0 0 0 -1.7315 1.1216 1.2955 H 0 0 0 0 0 0 0.0881 1.3219 0.1149 C 0 0 2 0 0 0 0.2180 0.2374 0.1482 H 0 0 0 0 0 0 1.3270 2.0066 0.1762 O 0 0 0 0 0 0 -0.6365 1.7890 -1.1347 C 0 0 2 0 0 0 0.0656 1.9600 -1.9522 H 0 0 0 0 0 0 -1.2902 3.1121 -0.6687 C 0 0 2 0 0 0 -0.6196 3.9302 -0.9378 H 0 0 0 0 0 0 -1.3208 3.0434 0.7598 O 0 0 0 0 0 0 -2.7045 3.3958 -1.2110 C 0 0 0 0 0 0 -2.9902 4.7793 -1.1334 O 0 0 0 0 0 0 -1.5635 0.7954 -1.5524 O 0 0 0 0 0 0 3.1007 0.4613 3.0204 C 0 0 0 0 0 0 3.9727 -0.0665 3.5763 N 0 0 0 0 0 0 5.2826 1.6043 -2.3648 H 0 0 0 0 0 0 5.8222 1.8012 -0.6978 H 0 0 0 0 0 0 5.2915 0.2215 -1.2700 H 0 0 0 0 0 0 2.9601 1.1110 -1.5655 H 0 0 0 0 0 0 3.4933 2.6940 -0.9923 H 0 0 0 0 0 0 -1.0122 2.1676 3.2689 H 0 0 0 0 0 0 -2.7751 3.1090 -2.2605 H 0 0 0 0 0 0 -3.4498 2.8161 -0.6647 H 0 0 0 0 0 0 -3.9195 4.9106 -1.2464 H 0 0 0 0 0 0 -1.7945 0.9539 -2.4562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 22 23 3 0 0 0 M END > ZINC01591621 > 9_S_18_8_11_10 > 11_R_13_9_14_12 > 14_S_21_11_16_15 > 16_R_18_14_19_17 > 50.8637 > 6.01101e-05 > 1 > 9_S_18_8_11_10 > 11_R_13_9_14_12 > 14_S_21_11_16_15 > 16_R_18_14_19_17 > 9_S_18_8_11_10 > 11_R_13_9_14_12 > 14_S_21_11_16_15 > 16_R_18_14_19_17 > ZINC01591621-366 $$$$ ZINC01593725 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -2.5551 3.1765 -0.8524 C 0 0 0 0 0 0 -1.6979 2.5023 -1.9453 C 0 0 0 0 0 0 -0.4794 3.3793 -2.3002 C 0 0 0 0 0 0 -2.5632 2.2641 -3.2040 C 0 0 0 0 0 0 -3.0460 3.4793 -3.7366 O 0 0 0 0 0 0 -1.2274 1.1692 -1.5188 N 0 0 2 0 0 0 -0.5817 0.8041 0.0398 S 0 0 0 0 0 0 0.0332 -0.5239 -0.0846 O 0 0 0 0 0 0 0.2097 1.9571 0.4915 O 0 0 0 0 0 0 -2.0356 0.6546 1.0769 C 0 0 0 0 0 0 -2.1300 1.3945 2.2714 C 0 0 0 0 0 0 -3.2889 1.2897 3.0662 C 0 0 0 0 0 0 -4.3458 0.4475 2.6627 C 0 0 0 0 0 0 -4.2472 -0.2898 1.4646 C 0 0 0 0 0 0 -3.0892 -0.1852 0.6686 C 0 0 0 0 0 0 -5.4460 0.3498 3.4175 N 0 0 0 0 0 0 -1.9809 3.3885 0.0488 H 0 0 0 0 0 0 -2.9450 4.1348 -1.1974 H 0 0 0 0 0 0 -3.4142 2.5650 -0.5763 H 0 0 0 0 0 0 0.1353 2.9221 -3.0755 H 0 0 0 0 0 0 -0.7926 4.3559 -2.6713 H 0 0 0 0 0 0 0.1603 3.5650 -1.4383 H 0 0 0 0 0 0 -1.9892 1.7521 -3.9783 H 0 0 0 0 0 0 -3.4146 1.6234 -2.9665 H 0 0 0 0 0 0 -3.5855 3.2895 -4.4890 H 0 0 0 0 0 0 -0.6230 0.7375 -2.2150 H 0 0 0 0 0 0 -1.3161 2.0399 2.5676 H 0 0 0 0 0 0 -3.3560 1.8614 3.9804 H 0 0 0 0 0 0 -5.0521 -0.9360 1.1461 H 0 0 0 0 0 0 -2.9980 -0.7407 -0.2527 H 0 0 0 0 0 0 -6.1717 -0.3204 3.2068 H 0 0 0 0 0 0 -5.5014 0.7908 4.3246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 M END > ZINC01593725 > -24.355 > 0.000170703 > 1 > 6_R_7_2_26 > 6_R_7_2_26 > ZINC01593725-367 $$$$ ZINC01595763 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0079 0.1322 -1.1811 C 0 0 0 0 0 0 0.2508 -1.0216 -0.4097 C 0 0 0 0 0 0 1.5581 -1.3034 0.0310 C 0 0 0 0 0 0 2.6236 -0.4388 -0.2874 C 0 0 0 0 0 0 2.3793 0.7137 -1.0604 C 0 0 0 0 0 0 1.0724 0.9977 -1.5073 C 0 0 0 0 0 0 0.8416 2.0912 -2.2427 N 0 0 0 0 0 0 1.8648 -2.7928 0.9816 S 0 0 0 0 0 0 3.1901 -2.6968 1.6132 O 0 0 0 0 0 0 0.6703 -3.1240 1.7698 O 0 0 0 0 0 0 2.0026 -3.9909 -0.2364 N 0 0 1 0 0 0 3.1612 -3.8967 -0.9911 N 0 0 0 0 0 0 3.0806 -3.4490 -2.2964 C 0 0 0 0 0 0 1.9920 -3.2371 -3.0362 C 0 0 0 0 0 0 2.3196 -2.6767 -4.3920 C 0 0 0 0 0 0 3.8539 -2.4936 -4.3588 C 0 0 0 0 0 0 4.3468 -3.0628 -3.0092 C 0 0 0 0 0 0 -0.9968 0.3409 -1.5187 H 0 0 0 0 0 0 -0.5540 -1.6960 -0.1571 H 0 0 0 0 0 0 3.6217 -0.6702 0.0530 H 0 0 0 0 0 0 3.2017 1.3694 -1.3065 H 0 0 0 0 0 0 -0.0870 2.3373 -2.5544 H 0 0 0 0 0 0 1.5774 2.7442 -2.4713 H 0 0 0 0 0 0 1.8894 -4.9105 0.1882 H 0 0 0 0 0 0 4.0583 -3.8302 -0.5212 H 0 0 0 0 0 0 0.9744 -3.4212 -2.7229 H 0 0 0 0 0 0 1.8021 -1.7291 -4.5464 H 0 0 0 0 0 0 2.0098 -3.3757 -5.1695 H 0 0 0 0 0 0 4.1073 -1.4354 -4.4359 H 0 0 0 0 0 0 4.3297 -3.0011 -5.1987 H 0 0 0 0 0 0 4.9080 -2.3213 -2.4391 H 0 0 0 0 0 0 4.9760 -3.9414 -3.1575 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC01595763 > 6.40689 > 9.65475e-05 > 1 > 11_R_8_12_24 > 11_R_8_12_24 > ZINC01595763-368 $$$$ ZINC01595771 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 -2.4111 5.4594 -2.9129 C 0 0 0 0 0 0 -1.0856 5.0657 -2.2272 C 0 0 0 0 0 0 -1.1471 5.5385 -0.7594 C 0 0 0 0 0 0 0.0641 5.8039 -2.9427 C 0 0 0 0 0 0 -0.8288 3.5504 -2.2619 C 0 0 0 0 0 0 -1.6710 2.6489 -2.8066 C 0 0 0 0 0 0 0.3608 3.1819 -1.6506 N 0 0 0 0 0 0 0.5760 1.8718 -1.2534 N 0 0 2 0 0 0 0.8759 1.7146 0.4266 S 0 0 0 0 0 0 1.1454 0.2937 0.6815 O 0 0 0 0 0 0 1.8659 2.7497 0.7623 O 0 0 0 0 0 0 -0.6971 2.1598 1.1643 C 0 0 0 0 0 0 -0.7425 3.1322 2.1822 C 0 0 0 0 0 0 -1.9839 3.5097 2.7315 C 0 0 0 0 0 0 -3.1728 2.9169 2.2585 C 0 0 0 0 0 0 -3.1228 1.9455 1.2376 C 0 0 0 0 0 0 -1.8820 1.5658 0.6888 C 0 0 0 0 0 0 -4.3512 3.2794 2.7775 N 0 0 0 0 0 0 -3.2696 4.9963 -2.4248 H 0 0 0 0 0 0 -2.5703 6.5377 -2.8790 H 0 0 0 0 0 0 -2.4221 5.1686 -3.9641 H 0 0 0 0 0 0 -0.2091 5.3776 -0.2278 H 0 0 0 0 0 0 -1.3713 6.6037 -0.6937 H 0 0 0 0 0 0 -1.9266 5.0080 -0.2100 H 0 0 0 0 0 0 0.1643 5.4646 -3.9746 H 0 0 0 0 0 0 -0.1104 6.8801 -2.9695 H 0 0 0 0 0 0 1.0266 5.6504 -2.4546 H 0 0 0 0 0 0 -2.6015 2.9316 -3.2729 H 0 0 0 0 0 0 -1.4473 1.5928 -2.8014 H 0 0 0 0 0 0 0.8958 3.9243 -1.2109 H 0 0 0 0 0 0 1.3403 1.4356 -1.7673 H 0 0 0 0 0 0 0.1729 3.5865 2.5315 H 0 0 0 0 0 0 -2.0120 4.2575 3.5107 H 0 0 0 0 0 0 -4.0278 1.4891 0.8641 H 0 0 0 0 0 0 -1.8296 0.8320 -0.1015 H 0 0 0 0 0 0 -5.2124 2.8290 2.5024 H 0 0 0 0 0 0 -4.4140 3.9246 3.5521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 M END > ZINC01595771 > -23.2915 > 0.000115295 > 1 > 8_R_9_7_31 > 8_R_9_7_31 > ZINC01595771-369 $$$$ ZINC01596753 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 2.8428 3.5984 -4.0705 C 0 0 0 0 0 0 3.1965 2.5091 -3.0520 C 0 0 1 0 0 0 3.9040 2.9171 -2.3274 H 0 0 0 0 0 0 1.9490 1.9468 -2.3420 C 0 0 0 0 0 0 2.2392 1.4750 -0.9694 N 0 0 0 0 0 0 1.2272 1.8389 0.0407 C 0 0 0 0 0 0 -0.1468 1.1871 -0.2384 C 0 0 1 0 0 0 -0.0457 0.3013 -0.8642 H 0 0 0 0 0 0 -0.8795 0.7888 1.0467 C 0 0 0 0 0 0 -0.9675 2.1077 -0.9248 O 0 0 0 0 0 0 3.1823 0.0356 -0.7047 S 0 0 0 0 0 0 4.3435 0.0813 -1.6045 O 0 0 0 0 0 0 3.3828 -0.0897 0.7461 O 0 0 0 0 0 0 2.1096 -1.2982 -1.2435 C 0 0 0 0 0 0 1.4069 -2.0596 -0.2886 C 0 0 0 0 0 0 0.5557 -3.0989 -0.7133 C 0 0 0 0 0 0 0.4160 -3.3765 -2.0887 C 0 0 0 0 0 0 1.1293 -2.6192 -3.0404 C 0 0 0 0 0 0 1.9814 -1.5800 -2.6174 C 0 0 0 0 0 0 -0.3941 -4.3616 -2.4914 N 0 0 0 0 0 0 3.8100 1.4737 -3.7811 O 0 0 0 0 0 0 2.3802 4.4571 -3.5837 H 0 0 0 0 0 0 3.7347 3.9556 -4.5863 H 0 0 0 0 0 0 2.1489 3.2269 -4.8253 H 0 0 0 0 0 0 1.4612 1.1661 -2.9260 H 0 0 0 0 0 0 1.2189 2.7545 -2.2797 H 0 0 0 0 0 0 1.1507 2.9250 0.1053 H 0 0 0 0 0 0 1.5905 1.5315 1.0218 H 0 0 0 0 0 0 -1.0371 1.6424 1.7065 H 0 0 0 0 0 0 -1.8533 0.3512 0.8232 H 0 0 0 0 0 0 -0.3093 0.0430 1.6018 H 0 0 0 0 0 0 -1.1284 2.8555 -0.3695 H 0 0 0 0 0 0 1.5227 -1.8422 0.7629 H 0 0 0 0 0 0 0.0166 -3.6766 0.0234 H 0 0 0 0 0 0 1.0322 -2.8254 -4.0966 H 0 0 0 0 0 0 2.5347 -0.9974 -3.3398 H 0 0 0 0 0 0 -0.4516 -4.6328 -3.4630 H 0 0 0 0 0 0 -0.8489 -4.9772 -1.8324 H 0 0 0 0 0 0 4.2181 0.8982 -3.1323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC01596753 > 2_S_21_4_1_3 > 7_R_10_6_9_8 > -36.3084 > 8.95185e-05 > 1 > 2_S_21_4_1_3 > 7_R_10_6_9_8 > 2_S_21_4_1_3 > 7_R_10_6_9_8 > ZINC01596753-370 $$$$ ZINC01606175 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.4353 6.1890 0.4444 C 0 0 0 0 0 0 1.7708 5.7224 0.5576 O 0 0 0 0 0 0 2.0131 4.3736 0.3892 C 0 0 0 0 0 0 0.9948 3.4048 0.2132 C 0 0 0 0 0 0 1.3185 2.0428 0.0501 C 0 0 0 0 0 0 2.6707 1.6419 0.0739 C 0 0 0 0 0 0 3.7063 2.5922 0.2447 C 0 0 0 0 0 0 3.3618 3.9536 0.4077 C 0 0 0 0 0 0 4.3481 4.8924 0.5655 O 0 0 0 0 0 0 4.8101 4.9971 1.9011 C 0 0 0 0 0 0 5.0484 2.2680 0.2672 O 0 0 0 0 0 0 5.4203 0.9259 -0.0087 C 0 0 0 0 0 0 0.3243 1.1443 -0.0984 N 0 0 0 0 0 0 0.1033 0.0669 -0.8702 C 0 0 0 0 0 0 -1.1814 -0.5018 -0.8316 C 0 0 0 0 0 0 -1.3853 -1.5872 -1.7099 C 0 0 0 0 0 0 -0.4099 -2.0537 -2.5056 N 0 0 0 0 0 0 0.7509 -1.4367 -2.4178 C 0 0 0 0 0 0 1.0751 -0.4071 -1.6604 N 0 0 0 0 0 0 1.7341 -1.9190 -3.2170 N 0 0 0 0 0 0 -2.1349 -0.0431 0.0104 N 0 0 0 0 0 0 -0.1992 5.7745 1.2287 H 0 0 0 0 0 0 0.4243 7.2736 0.5513 H 0 0 0 0 0 0 0.0100 5.9501 -0.5314 H 0 0 0 0 0 0 -0.0436 3.6950 0.1973 H 0 0 0 0 0 0 2.8960 0.5936 -0.0436 H 0 0 0 0 0 0 3.9968 5.2624 2.5781 H 0 0 0 0 0 0 5.2604 4.0649 2.2442 H 0 0 0 0 0 0 5.5676 5.7780 1.9644 H 0 0 0 0 0 0 6.5074 0.8480 -0.0120 H 0 0 0 0 0 0 5.0438 0.2436 0.7545 H 0 0 0 0 0 0 5.0640 0.6055 -0.9888 H 0 0 0 0 0 0 -0.5942 1.4570 0.1812 H 0 0 0 0 0 0 -2.3370 -2.0956 -1.7607 H 0 0 0 0 0 0 1.4423 -2.5187 -3.9702 H 0 0 0 0 0 0 2.5231 -1.3125 -3.3650 H 0 0 0 0 0 0 -1.8083 0.2017 0.9370 H 0 0 0 0 0 0 -2.9993 -0.5680 0.0433 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC01606175 > -107.151 > 8.8957e-05 > 1 > ZINC01606175-371 $$$$ ZINC01609079 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 3.1579 5.7916 3.0815 C 0 0 0 0 0 0 2.5064 5.5995 4.3151 C 0 0 0 0 0 0 1.9289 4.3539 4.6212 C 0 0 0 0 0 0 2.0037 3.2981 3.6920 C 0 0 0 0 0 0 2.6538 3.4937 2.4578 C 0 0 0 0 0 0 3.2339 4.7426 2.1423 C 0 0 0 0 0 0 3.9109 4.9745 0.8593 C 0 0 0 0 0 0 3.5433 4.5168 -0.3552 C 0 0 0 0 0 0 2.3352 3.7536 -0.8331 C 0 0 2 0 0 0 2.6170 2.6994 -0.8169 H 0 0 0 0 0 0 2.3071 4.2837 -2.2207 C 0 0 2 0 0 0 2.1493 5.3685 -2.1892 H 0 0 0 0 0 0 0.9971 3.7630 -2.7961 C 0 0 1 0 0 0 0.7718 4.2002 -3.7690 H 0 0 0 0 0 0 0.6122 2.2545 -2.7240 C 0 0 0 0 0 0 0.5885 1.6919 -1.3947 O 0 0 0 0 0 0 0.2014 2.5321 -0.3358 C 0 0 1 0 0 0 0.5738 2.0800 0.5860 H 0 0 0 0 0 0 0.8177 3.9304 -0.5539 C 0 0 2 0 0 0 0.2471 4.3794 -1.7571 O 0 0 0 0 0 0 0.5183 4.7730 0.5197 O 0 0 0 0 0 0 -1.1957 2.6341 -0.2028 O 0 0 0 0 0 0 3.6496 4.1983 -2.6267 O 0 0 0 0 0 0 4.3981 4.6054 -1.5652 C 0 0 0 0 0 0 5.5870 4.9116 -1.6032 O 0 0 0 0 0 0 1.3034 4.1791 5.8196 O 0 0 0 0 0 0 3.5922 6.7546 2.8558 H 0 0 0 0 0 0 2.4489 6.4101 5.0268 H 0 0 0 0 0 0 1.5704 2.3350 3.9154 H 0 0 0 0 0 0 2.7172 2.6748 1.7585 H 0 0 0 0 0 0 4.8662 5.4765 0.9336 H 0 0 0 0 0 0 1.2755 1.6605 -3.3528 H 0 0 0 0 0 0 -0.3900 2.1390 -3.1382 H 0 0 0 0 0 0 -0.4145 4.6767 0.6594 H 0 0 0 0 0 0 -1.5391 1.7551 -0.1638 H 0 0 0 0 0 0 0.9609 3.3091 5.9496 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 36 1 0 0 0 M END > ZINC01609079 > 9_R_19_11_8_10 > 11_R_23_13_9_12 > 13_R_20_11_15_14 > 17_S_16_22_19_18 > 19_R_20_21_17_9 > 58.7799 > 7.63753e-05 > 1 > 9_R_19_11_8_10 > 11_R_23_13_9_12 > 13_R_20_11_15_14 > 17_S_16_22_19_18 > 19_R_20_21_17_9 > 9_R_19_11_8_10 > 11_R_23_13_9_12 > 13_R_20_11_15_14 > 17_S_16_22_19_18 > 19_R_20_21_17_9 > ZINC01609079-372 $$$$ ZINC01609313 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.9140 -0.5568 2.3754 C 0 0 0 0 0 0 -2.1052 -1.0888 1.5567 C 0 0 1 0 0 0 -2.1351 -2.6334 1.5599 C 0 0 0 0 0 0 -3.4927 -2.9722 2.0972 C 0 0 0 0 0 0 -4.0688 -4.1833 2.1766 C 0 0 0 0 0 0 -4.1237 -1.7385 2.5465 C 0 0 0 0 0 0 -5.2078 -1.6366 3.1153 O 0 0 0 0 0 0 -3.2911 -0.7302 2.2628 O 0 0 0 0 0 0 -2.1716 -0.5461 0.0995 C 0 0 0 0 0 0 -2.3194 0.9243 0.0086 N 0 0 0 0 0 0 -3.5833 1.4474 0.0114 C 0 0 0 0 0 0 -4.6338 0.8020 0.0009 O 0 0 0 0 0 0 -3.5985 2.9005 0.0245 C 0 0 0 0 0 0 -2.4810 3.6643 -0.0194 C 0 0 0 0 0 0 -2.8011 5.0189 0.0037 N 0 0 0 0 0 0 -4.1382 4.9982 0.0670 C 0 0 0 0 0 0 -4.6706 3.7629 0.0799 N 0 0 0 0 0 0 -5.6427 3.4966 0.1293 H 0 0 0 0 0 0 -1.2113 3.0837 -0.0898 N 0 0 0 0 0 0 -1.1638 1.7803 -0.0862 C 0 0 0 0 0 0 0.0568 1.1432 -0.1870 N 0 0 0 0 0 0 -0.9590 0.5258 2.4947 H 0 0 0 0 0 0 -0.9100 -0.9791 3.3811 H 0 0 0 0 0 0 0.0385 -0.8093 1.9106 H 0 0 0 0 0 0 -1.9942 -3.0665 0.5690 H 0 0 0 0 0 0 -1.3807 -3.0589 2.2228 H 0 0 0 0 0 0 -3.5618 -5.0718 1.8327 H 0 0 0 0 0 0 -5.0617 -4.2981 2.5900 H 0 0 0 0 0 0 -3.0120 -1.0215 -0.4110 H 0 0 0 0 0 0 -1.3144 -0.9002 -0.4711 H 0 0 0 0 0 0 -4.7352 5.8982 0.1040 H 0 0 0 0 0 0 0.1983 0.1498 -0.2347 H 0 0 0 0 0 0 0.9065 1.6815 -0.2708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01609313 > 2_S_8_9_3_1 > -29.371 > 0.000114067 > 1 > 2_S_8_9_3_1 > 2_S_8_9_3_1 > ZINC01609313-373 $$$$ ZINC01610486 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.6211 4.6406 3.2277 C 0 0 0 0 0 0 -2.8432 3.7966 2.3913 O 0 0 0 0 0 0 -3.2083 2.4686 2.2766 C 0 0 0 0 0 0 -4.3275 1.8928 2.9291 C 0 0 0 0 0 0 -4.6384 0.5254 2.7674 C 0 0 0 0 0 0 -3.8231 -0.2708 1.9349 C 0 0 0 0 0 0 -2.7121 0.2905 1.2822 C 0 0 0 0 0 0 -2.3998 1.6549 1.4546 C 0 0 0 0 0 0 -1.3510 2.2369 0.8492 N 0 0 0 0 0 0 0.1094 1.5476 0.2691 S 0 0 0 0 0 0 0.3550 0.3362 1.0613 O 0 0 0 0 0 0 1.0725 2.6539 0.2368 O 0 0 0 0 0 0 -0.3107 1.0798 -1.4364 C 0 0 0 0 0 0 -5.7081 0.0262 3.4180 N 0 0 0 0 0 0 -6.3260 -1.5789 3.5016 S 0 0 0 0 0 0 -7.5293 -1.4761 4.3344 O 0 0 0 0 0 0 -6.3861 -2.0810 2.1237 O 0 0 0 0 0 0 -5.0438 -2.4791 4.4260 C 0 0 0 0 0 0 -4.6509 4.7124 2.8752 H 0 0 0 0 0 0 -3.6148 4.2935 4.2618 H 0 0 0 0 0 0 -3.1993 5.6456 3.2161 H 0 0 0 0 0 0 -4.9587 2.4926 3.5655 H 0 0 0 0 0 0 -4.0358 -1.3165 1.7727 H 0 0 0 0 0 0 -2.1035 -0.3437 0.6562 H 0 0 0 0 0 0 -1.2447 3.2011 1.1334 H 0 0 0 0 0 0 -1.1172 0.3517 -1.4250 H 0 0 0 0 0 0 -0.6090 1.9708 -1.9840 H 0 0 0 0 0 0 0.5745 0.6444 -1.8956 H 0 0 0 0 0 0 -6.3307 0.6958 3.8419 H 0 0 0 0 0 0 -4.9185 -2.0179 5.4027 H 0 0 0 0 0 0 -5.3747 -3.5088 4.5466 H 0 0 0 0 0 0 -4.1085 -2.4584 3.8728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01610486 > -112.253 > 8.74768e-05 > 1 > ZINC01610486-374 $$$$ ZINC01613737 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -6.3405 2.0916 2.4001 C 0 0 0 0 0 0 -5.5514 1.5798 1.2124 C 0 0 0 0 0 0 -5.5124 2.3272 0.0156 C 0 0 0 0 0 0 -4.7783 1.8525 -1.0897 C 0 0 0 0 0 0 -4.0917 0.6264 -0.9948 C 0 0 0 0 0 0 -4.1163 -0.1191 0.1997 C 0 0 0 0 0 0 -4.8508 0.3577 1.3038 C 0 0 0 0 0 0 -3.1110 0.0493 -2.3743 S 0 0 0 0 0 0 -3.6357 0.6760 -3.5974 O 0 0 0 0 0 0 -3.0273 -1.4170 -2.2838 O 0 0 0 0 0 0 -1.4565 0.7541 -2.0251 C 0 0 0 0 0 0 -0.5014 0.6130 -3.2045 C 0 0 0 0 0 0 0.2748 1.5402 -3.4309 O 0 0 0 0 0 0 -0.5050 -0.6118 -4.0285 C 0 0 0 0 0 0 -0.0237 -1.8257 -3.6712 C 0 0 0 0 0 0 0.5965 -2.1171 -2.3792 C 0 0 0 0 0 0 0.4052 -1.5555 -1.3088 O 0 0 0 0 0 0 1.4467 -3.1346 -2.4548 N 0 0 0 0 0 0 -0.1316 -2.8438 -4.5403 O 0 0 0 0 0 0 -7.1954 2.6848 2.0741 H 0 0 0 0 0 0 -6.7176 1.2652 3.0035 H 0 0 0 0 0 0 -5.7089 2.7173 3.0311 H 0 0 0 0 0 0 -6.0443 3.2652 -0.0604 H 0 0 0 0 0 0 -4.7434 2.4173 -2.0106 H 0 0 0 0 0 0 -3.5759 -1.0534 0.2592 H 0 0 0 0 0 0 -4.8735 -0.2182 2.2182 H 0 0 0 0 0 0 -1.5868 1.8120 -1.8162 H 0 0 0 0 0 0 -1.0566 0.2768 -1.1357 H 0 0 0 0 0 0 -0.9417 -0.5011 -5.0099 H 0 0 0 0 0 0 1.7141 -3.4884 -3.3595 H 0 0 0 0 0 0 1.9334 -3.4007 -1.6138 H 0 0 0 0 0 0 -0.1424 -3.6319 -4.0163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01613737 > -57.1361 > 0.000136121 > 1 > ZINC01613737-375 $$$$ ZINC01613737 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -7.3885 2.3904 1.3432 C 0 0 0 0 0 0 -6.0791 1.8662 0.7901 C 0 0 0 0 0 0 -5.0869 1.3777 1.6673 C 0 0 0 0 0 0 -3.8684 0.8903 1.1537 C 0 0 0 0 0 0 -3.6449 0.9007 -0.2369 C 0 0 0 0 0 0 -4.6344 1.3766 -1.1189 C 0 0 0 0 0 0 -5.8522 1.8631 -0.6031 C 0 0 0 0 0 0 -2.1246 0.2277 -0.8968 S 0 0 0 0 0 0 -1.1054 0.2846 0.1621 O 0 0 0 0 0 0 -1.8723 0.8742 -2.1932 O 0 0 0 0 0 0 -2.5360 -1.5357 -1.1757 C 0 0 0 0 0 0 -1.5953 -2.1893 -2.1753 C 0 0 0 0 0 0 -2.1067 -2.8380 -3.0885 O 0 0 0 0 0 0 -0.1408 -2.0971 -1.9364 C 0 0 0 0 0 0 0.8181 -2.3077 -2.8663 C 0 0 0 0 0 0 2.2087 -2.2060 -2.4576 C 0 0 0 0 0 0 2.6511 -2.3784 -1.3299 O 0 0 0 0 0 0 3.0147 -1.8992 -3.4677 N 0 0 0 0 0 0 0.5629 -2.6242 -4.1476 O 0 0 0 0 0 0 -7.7988 3.1706 0.7012 H 0 0 0 0 0 0 -8.1187 1.5839 1.4128 H 0 0 0 0 0 0 -7.2500 2.8152 2.3381 H 0 0 0 0 0 0 -5.2548 1.3763 2.7351 H 0 0 0 0 0 0 -3.1021 0.5171 1.8183 H 0 0 0 0 0 0 -4.4504 1.3719 -2.1842 H 0 0 0 0 0 0 -6.6083 2.2342 -1.2807 H 0 0 0 0 0 0 -2.5182 -2.0546 -0.2217 H 0 0 0 0 0 0 -3.5427 -1.5774 -1.5835 H 0 0 0 0 0 0 0.1599 -1.8373 -0.9297 H 0 0 0 0 0 0 2.6165 -1.5861 -4.3386 H 0 0 0 0 0 0 3.9940 -1.7866 -3.2596 H 0 0 0 0 0 0 1.3386 -3.0555 -4.4727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01613737 > -54.5734 > 6.48353e-05 > 1 > ZINC01613737-376 $$$$ ZINC01613737 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -7.3589 2.1857 1.8142 C 0 0 0 0 0 0 -6.4018 1.5362 0.8358 C 0 0 0 0 0 0 -5.5248 2.3348 0.0704 C 0 0 0 0 0 0 -4.6345 1.7317 -0.8404 C 0 0 0 0 0 0 -4.6302 0.3311 -0.9864 C 0 0 0 0 0 0 -5.4942 -0.4731 -0.2181 C 0 0 0 0 0 0 -6.3839 0.1320 0.6920 C 0 0 0 0 0 0 -3.4596 -0.4375 -2.1005 S 0 0 0 0 0 0 -3.1203 0.5331 -3.1521 O 0 0 0 0 0 0 -3.9767 -1.7636 -2.4705 O 0 0 0 0 0 0 -1.9646 -0.6984 -1.0549 C 0 0 0 0 0 0 -0.7147 -0.9112 -1.9038 C 0 0 0 0 0 0 0.2891 -0.2086 -1.3504 O 0 0 0 0 0 0 -0.6578 -1.6893 -3.0154 C 0 0 0 0 0 0 0.4623 -1.9693 -3.9528 C 0 0 0 0 0 0 1.8133 -1.2044 -3.8870 C 0 0 0 0 0 0 2.3241 -0.7487 -2.8681 O 0 0 0 0 0 0 2.3937 -1.1200 -5.0795 N 0 0 0 0 0 0 0.3250 -2.7988 -4.8564 O 0 0 0 0 0 0 -7.6497 3.1800 1.4737 H 0 0 0 0 0 0 -8.2666 1.5917 1.9251 H 0 0 0 0 0 0 -6.8896 2.2819 2.7936 H 0 0 0 0 0 0 -5.5315 3.4104 0.1770 H 0 0 0 0 0 0 -3.9595 2.3336 -1.4324 H 0 0 0 0 0 0 -5.4742 -1.5471 -0.3371 H 0 0 0 0 0 0 -7.0515 -0.4855 1.2762 H 0 0 0 0 0 0 -1.8620 0.1891 -0.4310 H 0 0 0 0 0 0 -2.1544 -1.5500 -0.4044 H 0 0 0 0 0 0 -1.5667 -2.2001 -3.2976 H 0 0 0 0 0 0 1.9239 -1.5972 -5.8386 H 0 0 0 0 0 0 3.2884 -0.6733 -5.1822 H 0 0 0 0 0 0 1.0956 -0.3533 -1.8497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01613737 > 4.44786 > 6.12795e-05 > 1 > ZINC01613737-377 $$$$ ZINC01613737 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.3819 5.3837 -7.9446 C 0 0 0 0 0 0 -0.6234 4.1829 -7.0531 C 0 0 0 0 0 0 -0.1369 2.9130 -7.4316 C 0 0 0 0 0 0 -0.3610 1.7954 -6.6029 C 0 0 0 0 0 0 -1.0781 1.9525 -5.4010 C 0 0 0 0 0 0 -1.5561 3.2183 -5.0108 C 0 0 0 0 0 0 -1.3310 4.3345 -5.8410 C 0 0 0 0 0 0 -1.3122 0.5459 -4.3205 S 0 0 0 0 0 0 -1.2706 -0.6733 -5.1423 O 0 0 0 0 0 0 -2.4821 0.8109 -3.4703 O 0 0 0 0 0 0 0.1925 0.5649 -3.2554 C 0 0 0 0 0 0 -0.0308 -0.2305 -1.9679 C 0 0 0 0 0 0 -0.0365 0.6166 -0.9255 O 0 0 0 0 0 0 -0.2002 -1.5618 -1.7831 C 0 0 0 0 0 0 -0.1707 -2.6196 -2.8168 C 0 0 0 0 0 0 0.9595 -2.6107 -3.8777 C 0 0 0 0 0 0 2.0569 -2.0805 -3.7202 O 0 0 0 0 0 0 0.6161 -3.2604 -4.9844 N 0 0 0 0 0 0 -1.0019 -3.5312 -2.8324 O 0 0 0 0 0 0 -1.1879 6.1116 -7.8457 H 0 0 0 0 0 0 0.5556 5.8709 -7.6755 H 0 0 0 0 0 0 -0.3263 5.0870 -8.9925 H 0 0 0 0 0 0 0.4084 2.7906 -8.3569 H 0 0 0 0 0 0 0.0069 0.8188 -6.8833 H 0 0 0 0 0 0 -2.0969 3.3228 -4.0807 H 0 0 0 0 0 0 -1.7040 5.3044 -5.5434 H 0 0 0 0 0 0 1.0398 0.2138 -3.8402 H 0 0 0 0 0 0 0.3887 1.6112 -3.0236 H 0 0 0 0 0 0 -0.3765 -1.9314 -0.7851 H 0 0 0 0 0 0 -0.3231 -3.6371 -5.0025 H 0 0 0 0 0 0 1.2484 -3.3263 -5.7610 H 0 0 0 0 0 0 -0.2238 0.1233 -0.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01613737 > 6.44088 > 9.40988e-05 > 1 > ZINC01613737-378 $$$$ ZINC01613737 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -7.5423 1.8601 1.8299 C 0 0 0 0 0 0 -6.2463 1.6365 1.0777 C 0 0 0 0 0 0 -5.0215 1.5935 1.7781 C 0 0 0 0 0 0 -3.8154 1.3867 1.0792 C 0 0 0 0 0 0 -3.8398 1.2304 -0.3204 C 0 0 0 0 0 0 -5.0589 1.2616 -1.0248 C 0 0 0 0 0 0 -6.2636 1.4683 -0.3237 C 0 0 0 0 0 0 -2.3181 0.9075 -1.2034 S 0 0 0 0 0 0 -1.2018 1.4303 -0.4011 O 0 0 0 0 0 0 -2.4944 1.3545 -2.5922 O 0 0 0 0 0 0 -2.1982 -0.9197 -1.1886 C 0 0 0 0 0 0 -1.1895 -1.4513 -2.2000 C 0 0 0 0 0 0 -1.4479 -2.5013 -2.7914 O 0 0 0 0 0 0 0.1411 -0.7008 -2.3694 C 0 0 0 0 0 0 1.1743 -1.5313 -3.1304 C 0 0 0 0 0 0 1.0414 -1.5871 -4.6679 C 0 0 0 0 0 0 0.2927 -0.8695 -5.3230 O 0 0 0 0 0 0 1.8475 -2.4943 -5.2097 N 0 0 0 0 0 0 2.0882 -2.1186 -2.5405 O 0 0 0 0 0 0 -8.2701 2.3808 1.2067 H 0 0 0 0 0 0 -7.9718 0.9054 2.1342 H 0 0 0 0 0 0 -7.3763 2.4625 2.7236 H 0 0 0 0 0 0 -5.0017 1.7211 2.8514 H 0 0 0 0 0 0 -2.8729 1.3561 1.6073 H 0 0 0 0 0 0 -5.0623 1.1350 -2.0985 H 0 0 0 0 0 0 -7.1982 1.4993 -0.8661 H 0 0 0 0 0 0 -1.9454 -1.2425 -0.1824 H 0 0 0 0 0 0 -3.1779 -1.3135 -1.4483 H 0 0 0 0 0 0 0.5446 -0.4361 -1.3930 H 0 0 0 0 0 0 2.4346 -3.0151 -4.5721 H 0 0 0 0 0 0 1.8535 -2.6311 -6.2053 H 0 0 0 0 0 0 -0.0343 0.2267 -2.9151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 32 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 19 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01613737 > -43.1461 > 9.04793e-05 > 1 > ZINC01613737-379 $$$$ ZINC01619834 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0468 0.1346 5.1603 C 0 0 0 0 0 0 -0.3300 1.1344 4.2302 O 0 0 0 0 0 0 -1.5509 1.7714 4.5758 C 0 0 0 0 0 0 -1.9607 2.7685 3.4791 C 0 0 0 0 0 0 -2.6817 2.1265 2.3725 N 0 0 0 0 0 0 -4.0757 1.9414 2.4345 C 0 0 0 0 0 0 -4.7990 1.5046 1.3741 C 0 0 0 0 0 0 -6.2448 1.3217 1.4917 C 0 0 0 0 0 0 -6.9711 0.9368 0.5746 O 0 0 0 0 0 0 -6.7504 1.6114 2.7079 N 0 0 0 0 0 0 -7.7424 1.4897 2.8051 H 0 0 0 0 0 0 -5.9723 2.0532 3.7789 C 0 0 0 0 0 0 -4.6951 2.2164 3.6654 N 0 0 0 0 0 0 -6.6817 2.2914 4.9333 N 0 0 0 0 0 0 -4.2132 1.2234 0.1592 N 0 0 0 0 0 0 -2.8453 1.3686 0.0077 C 0 0 0 0 0 0 -2.2803 1.1748 -1.1982 C 0 0 0 0 0 0 -0.7992 1.3375 -1.4702 C 0 0 0 0 0 0 0.0567 1.2777 -0.1920 C 0 0 0 0 0 0 -0.6885 1.7061 1.0596 C 0 0 0 0 0 0 -2.0353 1.7564 1.1728 C 0 0 0 0 0 0 -0.7004 -0.6587 5.2103 H 0 0 0 0 0 0 0.9913 -0.3142 4.8524 H 0 0 0 0 0 0 0.1822 0.5528 6.1586 H 0 0 0 0 0 0 -1.4050 2.3113 5.5122 H 0 0 0 0 0 0 -2.3434 1.0410 4.7474 H 0 0 0 0 0 0 -1.0965 3.3279 3.1241 H 0 0 0 0 0 0 -2.6050 3.5307 3.9169 H 0 0 0 0 0 0 -7.6750 2.1743 5.0540 H 0 0 0 0 0 0 -6.2200 2.6162 5.7701 H 0 0 0 0 0 0 -4.8204 0.9240 -0.5906 H 0 0 0 0 0 0 -2.8918 0.9211 -2.0516 H 0 0 0 0 0 0 -0.6630 2.2996 -1.9651 H 0 0 0 0 0 0 -0.4711 0.5721 -2.1740 H 0 0 0 0 0 0 0.4027 0.2572 -0.0249 H 0 0 0 0 0 0 0.9480 1.8941 -0.3117 H 0 0 0 0 0 0 -0.0490 1.9267 1.8992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M END > ZINC01619834 > -28.5951 > 6.27595e-05 > 1 > ZINC01619834-380 $$$$ ZINC01619834 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0912 0.1219 5.1283 C 0 0 0 0 0 0 -0.3088 1.1171 4.2019 O 0 0 0 0 0 0 -1.5021 1.7800 4.5817 C 0 0 0 0 0 0 -1.9292 2.7710 3.4840 C 0 0 0 0 0 0 -2.6647 2.1249 2.3916 N 0 0 0 0 0 0 -4.0637 1.9573 2.4947 C 0 0 0 0 0 0 -4.7740 1.5249 1.4215 C 0 0 0 0 0 0 -6.2303 1.3412 1.4907 C 0 0 0 0 0 0 -6.8621 0.9562 0.5055 O 0 0 0 0 0 0 -6.8579 1.6215 2.7081 N 0 0 0 0 0 0 -4.2463 2.5075 4.4667 H 0 0 0 0 0 0 -6.1450 2.0249 3.7038 C 0 0 0 0 0 0 -4.7717 2.2109 3.6663 N 0 0 0 0 0 0 -6.7518 2.3007 4.9019 N 0 0 0 0 0 0 -4.1988 1.2384 0.2062 N 0 0 0 0 0 0 -2.8373 1.3692 0.0337 C 0 0 0 0 0 0 -2.2864 1.1688 -1.1772 C 0 0 0 0 0 0 -0.8071 1.3209 -1.4631 C 0 0 0 0 0 0 0.0590 1.2686 -0.1914 C 0 0 0 0 0 0 -0.6757 1.6997 1.0659 C 0 0 0 0 0 0 -2.0219 1.7525 1.1900 C 0 0 0 0 0 0 -0.6644 -0.6597 5.2187 H 0 0 0 0 0 0 1.0154 -0.3447 4.7872 H 0 0 0 0 0 0 0.2744 0.5491 6.1151 H 0 0 0 0 0 0 -1.3120 2.3270 5.5061 H 0 0 0 0 0 0 -2.2998 1.0641 4.7875 H 0 0 0 0 0 0 -1.0691 3.3281 3.1134 H 0 0 0 0 0 0 -2.5692 3.5366 3.9213 H 0 0 0 0 0 0 -7.7521 2.1829 4.9828 H 0 0 0 0 0 0 -6.3223 2.6308 5.7488 H 0 0 0 0 0 0 -4.8469 0.9449 -0.5155 H 0 0 0 0 0 0 -2.9094 0.9176 -2.0236 H 0 0 0 0 0 0 -0.6700 2.2771 -1.9692 H 0 0 0 0 0 0 -0.4897 0.5468 -2.1624 H 0 0 0 0 0 0 0.4092 0.2494 -0.0244 H 0 0 0 0 0 0 0.9481 1.8862 -0.3219 H 0 0 0 0 0 0 -0.0254 1.9203 1.8968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M END > ZINC01619834 > -31.2109 > 9.72791e-05 > 1 > ZINC01619834-381 $$$$ ZINC01619834 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.0430 0.3822 4.8842 C 0 0 0 0 0 0 -0.4090 1.3690 3.9737 O 0 0 0 0 0 0 -1.5543 2.0629 4.4418 C 0 0 0 0 0 0 -2.0275 3.0598 3.3704 C 0 0 0 0 0 0 -2.7448 2.4086 2.2646 N 0 0 0 0 0 0 -4.0682 2.0958 2.4223 C 0 0 0 0 0 0 -4.8122 1.5704 1.3356 C 0 0 0 0 0 0 -6.1531 1.2534 1.5942 C 0 0 0 0 0 0 -6.8977 0.6763 0.6103 O 0 0 0 0 0 0 -6.7158 1.4626 2.7906 N 0 0 0 0 0 0 -6.3250 0.1550 0.0730 H 0 0 0 0 0 0 -5.9300 1.9718 3.7172 C 0 0 0 0 0 0 -4.6580 2.3014 3.6204 N 0 0 0 0 0 0 -6.5046 2.1793 4.9290 N 0 0 0 0 0 0 -4.2550 1.4100 0.1173 N 0 0 0 0 0 0 -2.9229 1.7033 -0.0986 C 0 0 0 0 0 0 -2.4036 1.6221 -1.3364 C 0 0 0 0 0 0 -0.9588 1.9415 -1.6599 C 0 0 0 0 0 0 -0.0434 1.8788 -0.4231 C 0 0 0 0 0 0 -0.7625 2.1967 0.8756 C 0 0 0 0 0 0 -2.1033 2.1277 1.0412 C 0 0 0 0 0 0 -0.7205 -0.3786 5.0523 H 0 0 0 0 0 0 0.9253 -0.1128 4.4785 H 0 0 0 0 0 0 0.3159 0.8236 5.8436 H 0 0 0 0 0 0 -1.2883 2.6092 5.3477 H 0 0 0 0 0 0 -2.3496 1.3660 4.7102 H 0 0 0 0 0 0 -1.1954 3.6643 3.0138 H 0 0 0 0 0 0 -2.6937 3.7858 3.8378 H 0 0 0 0 0 0 -7.5102 2.1419 4.9646 H 0 0 0 0 0 0 -6.0171 2.7774 5.5741 H 0 0 0 0 0 0 -4.8608 1.3443 -0.6859 H 0 0 0 0 0 0 -3.0235 1.3406 -2.1747 H 0 0 0 0 0 0 -0.9342 2.9419 -2.0930 H 0 0 0 0 0 0 -0.5956 1.2564 -2.4264 H 0 0 0 0 0 0 0.3767 0.8776 -0.3211 H 0 0 0 0 0 0 0.7983 2.5604 -0.5481 H 0 0 0 0 0 0 -0.1053 2.4415 1.6950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 21 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 M END > ZINC01619834 > -122.005 > 0.000133071 > 1 > ZINC01619834-382 $$$$ ZINC01621066 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 3.0324 3.9622 4.4812 C 0 0 0 0 0 0 1.9257 4.2852 3.4743 C 0 0 1 0 0 0 1.3447 5.1329 3.8437 H 0 0 0 0 0 0 2.4657 4.6049 2.0756 C 0 0 0 0 0 0 1.3258 4.7781 1.1830 N 0 0 1 0 0 0 1.3906 4.0836 -0.3779 S 0 0 0 0 0 0 2.7061 4.4167 -0.9433 O 0 0 0 0 0 0 0.1463 4.4606 -1.0607 O 0 0 0 0 0 0 1.3330 2.3287 -0.0221 C 0 0 0 0 0 0 0.1385 1.7619 0.4613 C 0 0 0 0 0 0 0.0976 0.3911 0.7843 C 0 0 0 0 0 0 1.2494 -0.4054 0.6185 C 0 0 0 0 0 0 2.4420 0.1656 0.1284 C 0 0 0 0 0 0 2.4850 1.5368 -0.1930 C 0 0 0 0 0 0 1.2123 -1.7048 0.9324 N 0 0 0 0 0 0 1.0623 3.1695 3.3630 O 0 0 0 0 0 0 3.7034 4.8130 4.6051 H 0 0 0 0 0 0 2.6143 3.7316 5.4619 H 0 0 0 0 0 0 3.6344 3.1102 4.1642 H 0 0 0 0 0 0 3.1138 3.8066 1.7110 H 0 0 0 0 0 0 3.0605 5.5195 2.0772 H 0 0 0 0 0 0 0.4659 4.4891 1.6525 H 0 0 0 0 0 0 -0.7353 2.3844 0.5866 H 0 0 0 0 0 0 -0.8210 -0.0358 1.1605 H 0 0 0 0 0 0 3.3295 -0.4366 -0.0029 H 0 0 0 0 0 0 3.3942 1.9851 -0.5663 H 0 0 0 0 0 0 0.3309 -2.1596 1.1258 H 0 0 0 0 0 0 1.9636 -2.3216 0.6569 H 0 0 0 0 0 0 1.5746 2.3992 3.1625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC01621066 > 2_S_16_4_1_3 > -35.0012 > 7.17704e-05 > 1 > 2_S_16_4_1_3 > 5_S_6_4_22 > 2_S_16_4_1_3 > 5_S_6_4_22 > ZINC01621066-383 $$$$ ZINC01621085 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1463 3.8481 0.0651 C 0 0 0 0 0 0 1.1739 2.4394 0.0441 C 0 0 0 0 0 0 -0.0322 1.7209 -0.0633 C 0 0 0 0 0 0 -1.2643 2.3965 -0.1559 C 0 0 0 0 0 0 -1.2903 3.8050 -0.1333 C 0 0 0 0 0 0 -0.0855 4.5294 -0.0222 C 0 0 0 0 0 0 -0.1112 5.8664 0.0027 N 0 0 0 0 0 0 0.0012 -0.0696 -0.0517 S 0 0 0 0 0 0 -1.2768 -0.5814 -0.5664 O 0 0 0 0 0 0 1.2843 -0.5102 -0.6151 O 0 0 0 0 0 0 0.0617 -0.4271 1.6270 N 0 0 2 0 0 0 -1.0842 -0.1391 2.4899 C 0 0 0 0 0 0 -0.7866 1.0788 3.3866 C 0 0 0 0 0 0 -1.9514 1.3533 4.3500 C 0 0 0 0 0 0 -2.2784 0.1092 5.1927 C 0 0 0 0 0 0 -2.5831 -1.1009 4.2958 C 0 0 0 0 0 0 -1.4217 -1.3833 3.3301 C 0 0 0 0 0 0 -3.4077 0.3742 5.9929 O 0 0 0 0 0 0 2.0746 4.3945 0.1485 H 0 0 0 0 0 0 2.1108 1.9057 0.1073 H 0 0 0 0 0 0 -2.1805 1.8301 -0.2390 H 0 0 0 0 0 0 -2.2392 4.3173 -0.2008 H 0 0 0 0 0 0 0.7421 6.4003 -0.0824 H 0 0 0 0 0 0 -0.9599 6.3689 -0.2167 H 0 0 0 0 0 0 0.9753 -0.2169 2.0220 H 0 0 0 0 0 0 -1.9485 0.0861 1.8612 H 0 0 0 0 0 0 0.1221 0.9054 3.9647 H 0 0 0 0 0 0 -0.6043 1.9666 2.7802 H 0 0 0 0 0 0 -2.8302 1.6510 3.7753 H 0 0 0 0 0 0 -1.7034 2.1964 4.9956 H 0 0 0 0 0 0 -1.4370 -0.1270 5.8469 H 0 0 0 0 0 0 -3.4932 -0.9176 3.7223 H 0 0 0 0 0 0 -2.7788 -1.9823 4.9077 H 0 0 0 0 0 0 -1.6844 -2.2151 2.6745 H 0 0 0 0 0 0 -0.5474 -1.7028 3.8987 H 0 0 0 0 0 0 -3.1919 1.0420 6.6268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC01621085 > -21.1122 > 4.6785e-05 > 1 > 11_S_8_12_25 > 11_S_8_12_25 > ZINC01621085-384 $$$$ ZINC01625015 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.9623 1.8707 5.4413 C 0 0 0 0 0 0 -2.2949 2.1651 4.1136 C 0 0 0 0 0 0 -1.5546 1.1582 3.4569 C 0 0 0 0 0 0 -0.9339 1.4299 2.2211 C 0 0 0 0 0 0 -1.0584 2.7100 1.6469 C 0 0 0 0 0 0 -1.7964 3.7187 2.2948 C 0 0 0 0 0 0 -2.4162 3.4450 3.5305 C 0 0 0 0 0 0 -0.2868 3.0655 0.0712 S 0 0 0 0 0 0 0.5058 1.9079 -0.3593 O 0 0 0 0 0 0 0.2991 4.4133 0.0948 O 0 0 0 0 0 0 -1.6148 3.1705 -0.9869 N 0 0 1 0 0 0 -1.2743 3.7206 -2.2801 N 0 0 2 0 0 0 -0.8304 2.5238 -3.3972 S 0 0 0 0 0 0 0.6325 2.5144 -3.4777 O 0 0 0 0 0 0 -1.5914 1.3254 -3.0180 O 0 0 0 0 0 0 -1.5044 3.1676 -4.9518 C 0 0 0 0 0 0 -2.4009 1.1233 6.0030 H 0 0 0 0 0 0 -3.0269 2.7705 6.0539 H 0 0 0 0 0 0 -3.9718 1.4919 5.2799 H 0 0 0 0 0 0 -1.4585 0.1757 3.8970 H 0 0 0 0 0 0 -0.3634 0.6652 1.7135 H 0 0 0 0 0 0 -1.8786 4.6948 1.8383 H 0 0 0 0 0 0 -2.9821 4.2204 4.0271 H 0 0 0 0 0 0 -1.9078 2.2094 -1.1969 H 0 0 0 0 0 0 -0.4443 4.2946 -2.0974 H 0 0 0 0 0 0 -1.0178 4.1107 -5.1890 H 0 0 0 0 0 0 -1.3029 2.4401 -5.7354 H 0 0 0 0 0 0 -2.5775 3.3063 -4.8409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01625015 > -82.8008 > 9.41043e-05 > 1 > 11_R_8_12_24 > 12_R_13_11_25 > 11_R_8_12_24 > 12_R_13_11_25 > ZINC01625015-385 $$$$ ZINC01633651 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0142 -0.0249 -6.9641 C 0 0 0 0 0 0 2.1731 0.1695 -7.6049 N 0 0 0 0 0 0 3.0635 1.0543 -7.1106 C 0 0 0 0 0 0 2.7482 1.7577 -5.9244 C 0 0 0 0 0 0 1.4820 1.4492 -5.3601 C 0 0 0 0 0 0 0.5728 0.5559 -5.8439 N 0 0 0 0 0 0 1.3889 2.2417 -4.2337 N 0 0 0 0 0 0 2.5755 2.9408 -4.1780 C 0 0 0 0 0 0 3.4114 2.7065 -5.1561 N 0 0 0 0 0 0 0.2919 2.3042 -3.2878 C 0 0 0 0 0 0 0.5225 1.3743 -2.0932 C 0 0 1 0 0 0 0.5772 0.3269 -2.4023 H 0 0 0 0 0 0 1.7118 1.7253 -1.4637 O 0 0 0 0 0 0 1.4125 1.8231 -0.0843 C 0 0 0 0 0 0 0.0406 1.1607 0.0459 C 0 0 2 0 0 0 0.1559 0.0761 0.1047 H 0 0 0 0 0 0 -0.5166 1.5325 -1.1943 O 0 0 0 0 0 0 -0.8099 1.7033 1.2050 C 0 0 0 0 0 0 -1.8588 0.8013 1.5005 O 0 0 0 0 0 0 4.2123 1.2237 -7.7698 N 0 0 0 0 0 0 0.3467 -0.7479 -7.4132 H 0 0 0 0 0 0 2.8027 3.6293 -3.3753 H 0 0 0 0 0 0 -0.6370 2.0216 -3.7856 H 0 0 0 0 0 0 0.1796 3.3290 -2.9328 H 0 0 0 0 0 0 1.3622 2.8796 0.1827 H 0 0 0 0 0 0 2.1728 1.3460 0.5345 H 0 0 0 0 0 0 -0.1982 1.8106 2.1017 H 0 0 0 0 0 0 -1.2076 2.6899 0.9629 H 0 0 0 0 0 0 -2.4862 1.2301 2.0626 H 0 0 0 0 0 0 4.8825 1.8817 -7.4003 H 0 0 0 0 0 0 4.3870 0.6959 -8.6089 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC01633651 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > -8.3826 > 9.76512e-05 > 1 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > 11_S_17_13_10_12 > 15_R_17_14_18_16 > ZINC01633651-386 $$$$ ZINC01635750 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.8754 3.2819 -0.0506 C 0 0 0 0 0 0 7.8626 2.1293 -0.2273 C 0 0 0 0 0 0 8.4367 0.8529 0.4221 C 0 0 0 0 0 0 7.6350 1.8880 -1.7339 C 0 0 0 0 0 0 6.5156 2.4841 0.4431 C 0 0 0 0 0 0 6.3394 3.5551 1.0286 O 0 0 0 0 0 0 5.5938 1.4985 0.3141 O 0 0 0 0 0 0 4.3548 1.7844 0.8784 C 0 0 0 0 0 0 3.4938 0.6280 0.6754 N 0 0 0 0 0 0 3.7094 -0.5360 1.3324 C 0 0 0 0 0 0 2.9746 -1.6699 1.2279 N 0 0 0 0 0 0 1.9238 -1.6359 0.3830 C 0 0 0 0 0 0 1.5928 -0.4745 -0.3636 C 0 0 0 0 0 0 0.6467 -0.1545 -1.2418 N 0 0 0 0 0 0 0.9095 1.1260 -1.5652 C 0 0 0 0 0 0 1.9783 1.6508 -0.9369 N 0 0 0 0 0 0 2.4258 0.6567 -0.1768 C 0 0 0 0 0 0 1.1962 -2.7563 0.2785 N 0 0 0 0 0 0 9.0692 3.4856 1.0036 H 0 0 0 0 0 0 9.8317 3.0489 -0.5193 H 0 0 0 0 0 0 8.5093 4.2071 -0.4984 H 0 0 0 0 0 0 7.7804 -0.0063 0.2764 H 0 0 0 0 0 0 9.4065 0.5941 -0.0034 H 0 0 0 0 0 0 8.5744 0.9816 1.4967 H 0 0 0 0 0 0 7.1956 2.7636 -2.2141 H 0 0 0 0 0 0 8.5718 1.6689 -2.2466 H 0 0 0 0 0 0 6.9636 1.0469 -1.9130 H 0 0 0 0 0 0 3.9157 2.6627 0.3985 H 0 0 0 0 0 0 4.4511 1.9780 1.9490 H 0 0 0 0 0 0 4.5548 -0.5764 2.0057 H 0 0 0 0 0 0 0.3097 1.6889 -2.2714 H 0 0 0 0 0 0 0.4135 -2.7959 -0.3591 H 0 0 0 0 0 0 1.4457 -3.5926 0.7824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC01635750 > 7.80601 > 0.000133819 > 1 > ZINC01635750-387 $$$$ ZINC01638290 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 8.4934 -1.9132 0.8196 C 0 0 0 0 0 0 8.4773 -0.4085 0.6369 C 0 0 0 0 0 0 9.5971 0.3414 0.6245 C 0 0 0 0 0 0 9.5049 1.7879 0.4435 C 0 0 0 0 0 0 10.4769 2.5382 0.4208 O 0 0 0 0 0 0 8.2548 2.2765 0.2974 N 0 0 0 0 0 0 8.1848 3.2729 0.1723 H 0 0 0 0 0 0 7.0691 1.5407 0.3035 C 0 0 0 0 0 0 5.9517 2.1705 0.1495 N 0 0 0 0 0 0 4.8288 1.2840 0.1782 N 0 0 0 0 0 0 3.7250 1.8953 0.0274 C 0 0 0 0 0 0 2.3981 1.2426 0.0136 C 0 0 0 0 0 0 2.2581 -0.1554 0.1725 C 0 0 0 0 0 0 0.9845 -0.7595 0.1566 C 0 0 0 0 0 0 -0.1774 0.0302 -0.0198 C 0 0 0 0 0 0 -0.0315 1.4214 -0.1775 C 0 0 0 0 0 0 1.2381 2.0259 -0.1618 C 0 0 0 0 0 0 -1.1502 2.1770 -0.3467 O 0 0 0 0 0 0 -1.4651 -0.4636 -0.0500 O 0 0 0 0 0 0 -1.6444 -1.8638 0.1065 C 0 0 0 0 0 0 7.2277 0.1698 0.4800 N 0 0 0 0 0 0 6.3912 -0.3963 0.4899 H 0 0 0 0 0 0 9.0751 -2.3825 0.0253 H 0 0 0 0 0 0 8.9531 -2.1715 1.7744 H 0 0 0 0 0 0 7.4902 -2.3403 0.8012 H 0 0 0 0 0 0 10.5694 -0.1126 0.7471 H 0 0 0 0 0 0 3.7087 2.9825 -0.1049 H 0 0 0 0 0 0 3.1336 -0.7739 0.3082 H 0 0 0 0 0 0 0.9270 -1.8296 0.2817 H 0 0 0 0 0 0 1.3131 3.0967 -0.2858 H 0 0 0 0 0 0 -1.9055 1.6041 -0.3302 H 0 0 0 0 0 0 -2.7079 -2.0983 0.0606 H 0 0 0 0 0 0 -1.1498 -2.4207 -0.6906 H 0 0 0 0 0 0 -1.2728 -2.2080 1.0726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC01638290 > -34.6184 > 0.000104895 > 1 > ZINC01638290-388 $$$$ ZINC01639367 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.8566 -4.5228 5.6311 C 0 0 0 0 0 0 0.0289 -3.3112 5.8348 C 0 0 0 0 0 0 0.8939 -3.2205 6.8713 C 0 0 0 0 0 0 1.7309 -2.0348 7.0270 C 0 0 0 0 0 0 2.5394 -1.8707 7.9357 O 0 0 0 0 0 0 1.5542 -1.1003 6.0777 N 0 0 0 0 0 0 2.1014 -0.2539 6.1268 H 0 0 0 0 0 0 0.6602 -1.2108 5.0140 C 0 0 0 0 0 0 -0.0755 -2.2777 4.8969 N 0 0 0 0 0 0 0.6150 -0.0979 4.0911 N 0 0 0 0 0 0 -0.1985 -0.0171 2.9769 C 0 0 0 0 0 0 0.0353 1.1754 2.3589 C 0 0 0 0 0 0 1.0376 1.7690 3.1909 C 0 0 0 0 0 0 1.3828 1.0041 4.2250 N 0 0 0 0 0 0 1.7036 3.1027 3.0202 C 0 0 0 0 0 0 -0.5993 1.7352 1.1147 C 0 0 0 0 0 0 -0.1895 0.9432 -0.1323 C 0 0 0 0 0 0 -0.7206 1.5700 -1.2810 O 0 0 0 0 0 0 -1.0803 -0.9682 2.5562 O 0 0 0 0 0 0 -1.7364 -4.2720 5.0373 H 0 0 0 0 0 0 -0.3072 -5.3092 5.1128 H 0 0 0 0 0 0 -1.1996 -4.9179 6.5880 H 0 0 0 0 0 0 0.9768 -4.0198 7.5934 H 0 0 0 0 0 0 0.9964 3.9141 3.1908 H 0 0 0 0 0 0 2.5320 3.2326 3.7174 H 0 0 0 0 0 0 2.1009 3.2136 2.0114 H 0 0 0 0 0 0 -0.3268 2.7823 0.9809 H 0 0 0 0 0 0 -1.6862 1.7226 1.2041 H 0 0 0 0 0 0 -0.5539 -0.0837 -0.0725 H 0 0 0 0 0 0 0.8971 0.9011 -0.2201 H 0 0 0 0 0 0 -0.5276 1.0353 -2.0370 H 0 0 0 0 0 0 -1.0543 -1.6761 3.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01639367 > -23.862 > 0.000164732 > 1 > ZINC01639367-389 $$$$ ZINC01639367 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9194 -4.4322 5.5559 C 0 0 0 0 0 0 0.0008 -3.2539 5.7891 C 0 0 0 0 0 0 0.8908 -3.2197 6.8676 C 0 0 0 0 0 0 1.6877 -2.0771 6.9688 C 0 0 0 0 0 0 2.5813 -1.9594 7.9861 O 0 0 0 0 0 0 1.5987 -1.0851 6.0862 N 0 0 0 0 0 0 2.5712 -2.6941 8.5731 H 0 0 0 0 0 0 0.7252 -1.1922 5.0848 C 0 0 0 0 0 0 -0.0781 -2.2501 4.9047 N 0 0 0 0 0 0 0.6155 -0.1350 4.1288 N 0 0 0 0 0 0 -0.1868 -0.0330 3.0029 C 0 0 0 0 0 0 0.0212 1.1547 2.3680 C 0 0 0 0 0 0 1.0114 1.7612 3.1936 C 0 0 0 0 0 0 1.3568 1.0003 4.2232 N 0 0 0 0 0 0 1.6668 3.0999 3.0254 C 0 0 0 0 0 0 -0.6231 1.6922 1.1197 C 0 0 0 0 0 0 -0.1687 0.9175 -0.1223 C 0 0 0 0 0 0 -0.7196 1.5133 -1.2786 O 0 0 0 0 0 0 -1.0567 -0.9975 2.5896 O 0 0 0 0 0 0 -1.9113 -4.0913 5.2579 H 0 0 0 0 0 0 -0.5222 -5.0676 4.7644 H 0 0 0 0 0 0 -1.0263 -5.0329 6.4591 H 0 0 0 0 0 0 0.9502 -4.0345 7.5731 H 0 0 0 0 0 0 0.9594 3.9053 3.2210 H 0 0 0 0 0 0 2.5077 3.2236 3.7087 H 0 0 0 0 0 0 2.0444 3.2247 2.0108 H 0 0 0 0 0 0 -0.3901 2.7494 0.9906 H 0 0 0 0 0 0 -1.7093 1.6362 1.1988 H 0 0 0 0 0 0 -0.4849 -0.1251 -0.0603 H 0 0 0 0 0 0 0.9195 0.9255 -0.2009 H 0 0 0 0 0 0 -0.4830 0.9915 -2.0310 H 0 0 0 0 0 0 -0.9998 -1.6879 3.2476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01639367 > -89.5663 > 0.000158948 > 1 > ZINC01639367-390 $$$$ ZINC01639367 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9378 -4.4577 5.7086 C 0 0 0 0 0 0 0.0217 -3.3075 5.9379 C 0 0 0 0 0 0 0.9029 -3.2663 6.9537 C 0 0 0 0 0 0 1.7918 -2.1087 7.0932 C 0 0 0 0 0 0 2.6064 -2.0468 8.0114 O 0 0 0 0 0 0 1.6729 -1.0861 6.1422 N 0 0 0 0 0 0 -0.6997 -2.2718 4.2582 H 0 0 0 0 0 0 0.8016 -1.1725 5.1750 C 0 0 0 0 0 0 -0.0429 -2.2658 5.0349 N 0 0 0 0 0 0 0.6772 -0.1089 4.1853 N 0 0 0 0 0 0 -0.2062 -0.0949 3.1170 C 0 0 0 0 0 0 -0.0283 1.0572 2.4100 C 0 0 0 0 0 0 1.0110 1.7123 3.1427 C 0 0 0 0 0 0 1.4262 1.0140 4.1918 N 0 0 0 0 0 0 1.6498 3.0406 2.8635 C 0 0 0 0 0 0 -0.7302 1.5320 1.1683 C 0 0 0 0 0 0 -0.0051 1.0521 -0.0946 C 0 0 0 0 0 0 -0.7636 1.4209 -1.2249 O 0 0 0 0 0 0 -1.1109 -1.0707 2.8063 O 0 0 0 0 0 0 -1.5672 -4.2977 4.8327 H 0 0 0 0 0 0 -0.3842 -5.3859 5.5628 H 0 0 0 0 0 0 -1.5885 -4.5829 6.5748 H 0 0 0 0 0 0 0.9643 -4.0745 7.6678 H 0 0 0 0 0 0 1.0650 3.8506 3.2985 H 0 0 0 0 0 0 2.6543 3.0945 3.2850 H 0 0 0 0 0 0 1.7321 3.2234 1.7926 H 0 0 0 0 0 0 -0.7953 2.6207 1.1541 H 0 0 0 0 0 0 -1.7625 1.1815 1.1515 H 0 0 0 0 0 0 0.1146 -0.0325 -0.0854 H 0 0 0 0 0 0 0.9924 1.4903 -0.1572 H 0 0 0 0 0 0 -0.2883 1.1820 -2.0082 H 0 0 0 0 0 0 -1.6110 -0.7500 2.0693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01639367 > 0.361546 > 0.000114411 > 1 > ZINC01639367-391 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4109 6.6942 0.2034 C 0 0 0 0 0 0 -3.9476 5.2688 0.1304 C 0 0 0 0 0 0 -4.7517 4.0876 0.0459 C 0 0 0 0 0 0 -3.8200 3.0933 0.0072 C 0 0 0 0 0 0 -2.5652 3.6690 0.0694 N 0 0 0 0 0 0 -2.6403 5.0143 0.1428 N 0 0 0 0 0 0 -1.3106 2.9494 0.0584 C 0 0 0 0 0 0 -0.1508 3.7252 0.1271 N 0 0 0 0 0 0 -0.2796 4.7255 0.1804 H 0 0 0 0 0 0 1.1069 3.2403 0.1284 C 0 0 0 0 0 0 2.0661 4.0039 0.1908 O 0 0 0 0 0 0 1.1887 1.7826 0.0507 C 0 0 0 0 0 0 0.0509 1.0565 -0.0143 C 0 0 0 0 0 0 -1.2167 1.6526 -0.0104 N 0 0 0 0 0 0 2.4828 1.1800 0.0465 C 0 0 0 0 0 0 3.4940 0.6146 0.0371 N 0 0 0 0 0 0 -4.0885 1.7598 -0.0860 O 0 0 0 0 0 0 -6.2521 3.9783 0.0115 C 0 0 0 0 0 0 -6.7518 3.5024 -1.3574 C 0 0 0 0 0 0 -8.1637 3.5179 -1.3710 O 0 0 0 0 0 0 -5.1247 6.9134 -0.5905 H 0 0 0 0 0 0 -4.9008 6.8947 1.1561 H 0 0 0 0 0 0 -3.5809 7.3945 0.1034 H 0 0 0 0 0 0 0.0778 -0.0227 -0.0725 H 0 0 0 0 0 0 -3.2569 1.3004 -0.0601 H 0 0 0 0 0 0 -6.6001 3.2857 0.7788 H 0 0 0 0 0 0 -6.7139 4.9370 0.2492 H 0 0 0 0 0 0 -6.3810 4.1547 -2.1494 H 0 0 0 0 0 0 -6.3934 2.4934 -1.5681 H 0 0 0 0 0 0 -8.4658 3.1558 -2.1910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > -5.8379 > 0.000140458 > 1 > ZINC01639373-392 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.5344 6.6021 0.1254 C 0 0 0 0 0 0 -3.9738 5.2107 0.1013 C 0 0 0 0 0 0 -4.6840 3.9691 0.0806 C 0 0 0 0 0 0 -3.6748 3.0525 0.0720 C 0 0 0 0 0 0 -2.4602 3.7202 0.0807 N 0 0 0 0 0 0 -2.6558 5.0550 0.0980 N 0 0 0 0 0 0 -1.1432 3.0950 0.0717 C 0 0 0 0 0 0 -0.0583 3.8223 0.0763 N 0 0 0 0 0 0 -1.9839 1.1935 0.0541 H 0 0 0 0 0 0 1.2164 3.2298 0.0681 C 0 0 0 0 0 0 2.2374 3.9150 0.0719 O 0 0 0 0 0 0 1.2717 1.7626 0.0545 C 0 0 0 0 0 0 0.1218 1.0661 0.0498 C 0 0 0 0 0 0 -1.1029 1.7063 0.0576 N 0 0 0 0 0 0 2.5537 1.1351 0.0462 C 0 0 0 0 0 0 3.5607 0.5624 0.0381 N 0 0 0 0 0 0 -3.8482 1.6972 0.0534 O 0 0 0 0 0 0 -6.1712 3.7502 0.0650 C 0 0 0 0 0 0 -6.7087 3.6990 -1.3702 C 0 0 0 0 0 0 -8.0794 3.3698 -1.3320 O 0 0 0 0 0 0 -5.4567 6.6679 -0.4507 H 0 0 0 0 0 0 -4.7536 6.9137 1.1464 H 0 0 0 0 0 0 -3.8308 7.3210 -0.2959 H 0 0 0 0 0 0 0.0807 -0.0137 0.0399 H 0 0 0 0 0 0 -4.7810 1.5442 0.1118 H 0 0 0 0 0 0 -6.4302 2.8270 0.5842 H 0 0 0 0 0 0 -6.6837 4.5419 0.6130 H 0 0 0 0 0 0 -6.5706 4.6597 -1.8691 H 0 0 0 0 0 0 -6.1792 2.9468 -1.9571 H 0 0 0 0 0 0 -8.4311 3.4031 -2.2105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > 18.4556 > 9.15491e-05 > 1 > ZINC01639373-393 $$$$ ZINC01639373 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4196 6.6808 0.2162 C 0 0 0 0 0 0 -3.9583 5.2555 0.1387 C 0 0 0 0 0 0 -4.7520 4.0756 0.0516 C 0 0 0 0 0 0 -3.8035 3.0982 0.0106 C 0 0 0 0 0 0 -2.5312 3.6473 0.0719 N 0 0 0 0 0 0 -2.6576 4.9975 0.1489 N 0 0 0 0 0 0 -1.2502 3.0137 0.0636 C 0 0 0 0 0 0 -0.1477 3.7634 0.1051 N 0 0 0 0 0 0 2.9706 3.5294 0.1479 H 0 0 0 0 0 0 1.0501 3.1725 0.1006 C 0 0 0 0 0 0 2.1453 3.9872 0.1448 O 0 0 0 0 0 0 1.1652 1.7760 0.0514 C 0 0 0 0 0 0 -0.0389 1.0660 0.0082 C 0 0 0 0 0 0 -1.2363 1.6772 0.0128 N 0 0 0 0 0 0 2.4364 1.0734 0.0434 C 0 0 0 0 0 0 3.4504 0.5196 0.0372 N 0 0 0 0 0 0 -4.0655 1.7638 -0.0852 O 0 0 0 0 0 0 -6.2506 3.9497 0.0157 C 0 0 0 0 0 0 -6.7428 3.5045 -1.3660 C 0 0 0 0 0 0 -8.1551 3.4926 -1.3813 O 0 0 0 0 0 0 -5.1488 6.8980 -0.5639 H 0 0 0 0 0 0 -4.8883 6.8850 1.1785 H 0 0 0 0 0 0 -3.5899 7.3784 0.0966 H 0 0 0 0 0 0 -0.0518 -0.0138 -0.0319 H 0 0 0 0 0 0 -3.2184 1.3267 -0.0587 H 0 0 0 0 0 0 -6.5895 3.2326 0.7642 H 0 0 0 0 0 0 -6.7230 4.8965 0.2787 H 0 0 0 0 0 0 -6.3835 4.1863 -2.1382 H 0 0 0 0 0 0 -6.3646 2.5093 -1.6053 H 0 0 0 0 0 0 -8.4478 3.1578 -2.2159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 2 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 15 16 3 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC01639373 > -72.2141 > 0.000107556 > 1 > ZINC01639373-394 $$$$ ZINC01655126 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.6794 2.0661 0.1736 C 0 0 0 0 0 0 0.7438 2.1598 0.0553 C 0 0 0 0 0 0 1.8675 1.3258 -0.0252 C 0 0 0 0 0 0 3.0856 1.8671 -0.1225 N 0 0 0 0 0 0 3.2053 3.1943 -0.1389 C 0 0 0 0 0 0 2.2521 4.1167 -0.0675 N 0 0 0 0 0 0 1.0256 3.5426 0.0180 C 0 0 0 0 0 0 -0.2206 4.1525 0.1013 N 0 0 0 0 0 0 -1.2404 3.2521 0.2137 N 0 0 0 0 0 0 -0.5193 5.5779 0.1279 C 0 0 0 0 0 0 -0.9759 6.0096 -1.1208 O 0 0 0 0 0 0 -2.3324 5.7020 -1.4209 C 0 0 0 0 0 0 -2.7876 6.5549 -2.6165 C 0 0 1 0 0 0 -1.9659 6.6895 -3.3221 H 0 0 0 0 0 0 -3.9991 5.9625 -3.3528 C 0 0 0 0 0 0 -4.4789 6.9210 -4.2875 O 0 0 0 0 0 0 -3.2437 7.8132 -2.1754 O 0 0 0 0 0 0 1.8137 -0.0068 -0.0080 N 0 0 0 0 0 0 -1.2937 1.1799 0.2380 H 0 0 0 0 0 0 4.2147 3.5708 -0.2153 H 0 0 0 0 0 0 -1.2310 5.7927 0.9261 H 0 0 0 0 0 0 0.4088 6.1081 0.3477 H 0 0 0 0 0 0 -2.3968 4.6477 -1.6892 H 0 0 0 0 0 0 -2.9904 5.8606 -0.5646 H 0 0 0 0 0 0 -3.7202 5.0420 -3.8682 H 0 0 0 0 0 0 -4.7957 5.7137 -2.6490 H 0 0 0 0 0 0 -5.2094 6.5471 -4.7594 H 0 0 0 0 0 0 -3.7658 8.1217 -2.9105 H 0 0 0 0 0 0 0.9500 -0.5190 0.0607 H 0 0 0 0 0 0 2.6704 -0.5354 -0.0711 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC01655126 > 13_R_17_12_15_14 > -90.9257 > 0.000106233 > 1 > 13_R_17_12_15_14 > 13_R_17_12_15_14 > ZINC01655126-395 $$$$ ZINC01656718 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.7958 -6.4420 0.0508 C 0 0 0 0 0 0 0.8679 -4.9329 0.1299 C 0 0 0 0 0 0 1.9417 -4.2949 0.7795 C 0 0 0 0 0 0 1.9596 -2.8871 0.8296 C 0 0 0 0 0 0 0.9032 -2.1762 0.2302 C 0 0 0 0 0 0 0.8504 -0.6836 0.2375 C 0 0 0 0 0 0 1.7863 -0.0157 0.6826 O 0 0 0 0 0 0 -0.3732 -0.0661 -0.3608 C 0 0 0 0 0 0 -1.2700 -0.8972 -0.9460 C 0 0 0 0 0 0 -1.1481 -2.2812 -0.9724 N 0 0 0 0 0 0 -1.8450 -2.8685 -1.4088 H 0 0 0 0 0 0 -0.1228 -2.9173 -0.3911 C 0 0 0 0 0 0 -0.1494 -4.2602 -0.4460 N 0 0 0 0 0 0 -0.6634 1.3701 -0.4161 C 0 0 0 0 0 0 -0.9940 1.9296 -1.4662 O 0 0 0 0 0 0 -0.5865 2.0730 0.7486 N 0 0 0 0 0 0 -0.7708 1.5012 2.0969 C 0 0 0 0 0 0 0.4369 1.7325 3.0219 C 0 0 0 0 0 0 0.4130 0.7747 4.0595 O 0 0 0 0 0 0 -0.6308 3.5447 0.7141 C 0 0 0 0 0 0 -2.0630 4.0886 0.5512 C 0 0 0 0 0 0 -2.5860 4.4232 1.8205 O 0 0 0 0 0 0 0.2718 -6.7588 -0.8516 H 0 0 0 0 0 0 1.7945 -6.8781 0.0322 H 0 0 0 0 0 0 0.2612 -6.8364 0.9147 H 0 0 0 0 0 0 2.7381 -4.8670 1.2333 H 0 0 0 0 0 0 2.7703 -2.3681 1.3207 H 0 0 0 0 0 0 -2.1678 -0.5305 -1.4251 H 0 0 0 0 0 0 -1.6556 1.9470 2.5532 H 0 0 0 0 0 0 -1.0043 0.4374 2.0560 H 0 0 0 0 0 0 1.3806 1.6456 2.4847 H 0 0 0 0 0 0 0.4094 2.7346 3.4519 H 0 0 0 0 0 0 1.1833 0.8900 4.5967 H 0 0 0 0 0 0 -0.1459 3.9867 1.5841 H 0 0 0 0 0 0 -0.0291 3.8858 -0.1312 H 0 0 0 0 0 0 -2.0404 4.9977 -0.0517 H 0 0 0 0 0 0 -2.7220 3.3875 0.0365 H 0 0 0 0 0 0 -3.4586 4.7725 1.7097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 12 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01656718 > -8.12087 > 0.000150486 > 1 > ZINC01656718-396 $$$$ ZINC01658507 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.4018 -0.0653 2.1537 C 0 0 0 0 0 0 1.2110 0.1292 0.6420 C 0 0 0 0 0 0 1.4236 1.5621 0.0909 C 0 0 1 0 0 0 1.6358 1.4965 -0.9792 H 0 0 0 0 0 0 -0.0799 1.7960 0.2599 C 0 0 0 0 0 0 -0.2570 0.2742 0.1704 C 0 0 2 0 0 0 -0.3498 -0.0167 -0.8788 H 0 0 0 0 0 0 -1.3236 -0.4123 0.8459 N 0 0 0 0 0 0 -1.7393 -1.7196 0.6770 C 0 0 0 0 0 0 -2.7746 -1.8115 1.6257 C 0 0 0 0 0 0 -3.4159 -3.0668 1.6947 C 0 0 0 0 0 0 -3.0043 -4.0543 0.8761 N 0 0 0 0 0 0 -2.0009 -3.8216 0.0204 C 0 0 0 0 0 0 -1.2995 -2.7001 -0.1648 N 0 0 0 0 0 0 -4.4205 -3.3489 2.5322 N 0 0 0 0 0 0 -2.9283 -0.6093 2.2969 N 0 0 0 0 0 0 -2.0449 0.2199 1.8210 N 0 0 0 0 0 0 2.4253 2.5078 0.7518 C 0 0 0 0 0 0 2.3888 3.9212 0.1571 C 0 0 0 0 0 0 3.3570 4.7248 0.7985 O 0 0 0 0 0 0 2.0187 -0.9736 -0.0441 C 0 0 0 0 0 0 1.0615 -1.0489 2.4792 H 0 0 0 0 0 0 2.4487 0.0303 2.4434 H 0 0 0 0 0 0 0.8409 0.6696 2.7322 H 0 0 0 0 0 0 -0.5525 2.3569 -0.5468 H 0 0 0 0 0 0 -0.3336 2.2125 1.2362 H 0 0 0 0 0 0 -1.7211 -4.6564 -0.6062 H 0 0 0 0 0 0 -4.8430 -4.2636 2.5484 H 0 0 0 0 0 0 -4.7675 -2.6494 3.1731 H 0 0 0 0 0 0 2.2341 2.5738 1.8234 H 0 0 0 0 0 0 3.4323 2.1009 0.6524 H 0 0 0 0 0 0 2.5943 3.8922 -0.9139 H 0 0 0 0 0 0 1.4019 4.3671 0.2900 H 0 0 0 0 0 0 3.3178 5.6000 0.4414 H 0 0 0 0 0 0 1.9389 -0.9154 -1.1300 H 0 0 0 0 0 0 3.0787 -0.9096 0.2040 H 0 0 0 0 0 0 1.6695 -1.9658 0.2455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01658507 > 3_S_2_18_5_4 > 6_S_8_2_5_7 > -5.02087 > 7.82877e-05 > 1 > 3_S_2_18_5_4 > 6_S_8_2_5_7 > 3_S_2_18_5_4 > 6_S_8_2_5_7 > ZINC01658507-397 $$$$ ZINC01662296 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.9722 7.6052 2.8076 C 0 0 0 0 0 0 5.5688 7.2202 1.3748 C 0 0 0 0 0 0 6.7070 6.4505 0.6786 C 0 0 0 0 0 0 4.2123 6.4594 1.3680 C 0 0 1 0 0 0 3.4866 7.0407 1.9405 H 0 0 0 0 0 0 3.6182 6.2094 -0.0357 C 0 0 0 0 0 0 2.3020 5.4317 0.0098 C 0 0 0 0 0 0 1.1003 6.0379 0.1716 C 0 0 0 0 0 0 -0.1803 5.3030 0.2204 C 0 0 0 0 0 0 -1.2389 5.9146 0.3723 O 0 0 0 0 0 0 -0.1119 3.8248 0.0740 C 0 0 0 0 0 0 -1.3012 3.0609 0.1094 C 0 0 0 0 0 0 -1.2536 1.6608 -0.0280 C 0 0 0 0 0 0 -0.0168 1.0138 -0.2017 C 0 0 0 0 0 0 1.1724 1.7664 -0.2382 C 0 0 0 0 0 0 1.1375 3.1739 -0.1016 C 0 0 0 0 0 0 2.4117 3.9518 -0.1436 C 0 0 0 0 0 0 3.5000 3.3931 -0.3028 O 0 0 0 0 0 0 0.9807 7.3679 0.3124 O 0 0 0 0 0 0 4.3776 5.2229 2.0335 O 0 0 0 0 0 0 5.3965 8.4307 0.6738 O 0 0 0 0 0 0 6.1303 6.7181 3.4223 H 0 0 0 0 0 0 6.8948 8.1852 2.8313 H 0 0 0 0 0 0 5.1949 8.1972 3.2923 H 0 0 0 0 0 0 6.4871 6.2513 -0.3698 H 0 0 0 0 0 0 7.6416 7.0111 0.7073 H 0 0 0 0 0 0 6.8963 5.4931 1.1646 H 0 0 0 0 0 0 4.3313 5.7065 -0.6875 H 0 0 0 0 0 0 3.4334 7.1695 -0.5187 H 0 0 0 0 0 0 -2.2578 3.5479 0.2433 H 0 0 0 0 0 0 -2.1667 1.0834 0.0009 H 0 0 0 0 0 0 0.0210 -0.0612 -0.3062 H 0 0 0 0 0 0 2.1166 1.2554 -0.3712 H 0 0 0 0 0 0 0.0498 7.5284 0.4244 H 0 0 0 0 0 0 4.9048 4.6605 1.4830 H 0 0 0 0 0 0 6.1917 8.9365 0.7365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC01662296 > 4_R_20_2_6_5 > -7.64103 > 0.000110939 > 1 > 4_R_20_2_6_5 > 4_R_20_2_6_5 > ZINC01662296-398 $$$$ ZINC01666432 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.1954 0.7640 -5.3838 C 0 0 0 0 0 0 -0.8479 1.2604 -4.3772 C 0 0 0 0 0 0 -0.2689 1.4129 -2.9627 C 0 0 0 0 0 0 -1.3068 1.9086 -1.9495 C 0 0 0 0 0 0 -0.5493 2.0730 -0.2951 S 0 0 0 0 0 0 -0.1310 0.7495 0.1846 O 0 0 0 0 0 0 0.3856 3.2040 -0.3114 O 0 0 0 0 0 0 -1.8668 2.5783 0.6892 N 0 0 0 0 0 0 -2.7515 1.8568 1.4126 C 0 0 0 0 0 0 -3.0716 0.5364 1.0183 C 0 0 0 0 0 0 -4.0123 -0.2261 1.7325 C 0 0 0 0 0 0 -4.6581 0.3253 2.8505 C 0 0 0 0 0 0 -4.3497 1.6351 3.2592 C 0 0 0 0 0 0 -3.3888 2.4108 2.5646 C 0 0 0 0 0 0 -3.0913 3.8077 3.0531 C 0 0 0 0 0 0 -2.8374 4.7254 2.2702 O 0 0 0 0 0 0 -3.0534 3.9653 4.3839 N 0 0 0 0 0 0 -2.7651 5.2083 4.9464 N 0 0 0 0 0 0 1.0346 1.4566 -5.4569 H 0 0 0 0 0 0 0.5903 -0.2108 -5.0956 H 0 0 0 0 0 0 -0.2395 0.6644 -6.3787 H 0 0 0 0 0 0 -1.6872 0.5639 -4.3597 H 0 0 0 0 0 0 -1.2462 2.2170 -4.7179 H 0 0 0 0 0 0 0.5728 2.1075 -2.9802 H 0 0 0 0 0 0 0.1346 0.4574 -2.6230 H 0 0 0 0 0 0 -2.1403 1.2157 -1.8657 H 0 0 0 0 0 0 -1.6967 2.8869 -2.2242 H 0 0 0 0 0 0 -1.7965 3.5513 0.9699 H 0 0 0 0 0 0 -2.5971 0.0842 0.1607 H 0 0 0 0 0 0 -4.2410 -1.2334 1.4156 H 0 0 0 0 0 0 -5.3909 -0.2561 3.3924 H 0 0 0 0 0 0 -4.8717 2.0429 4.1128 H 0 0 0 0 0 0 -3.2138 3.1778 4.9950 H 0 0 0 0 0 0 -1.7629 5.2705 5.1183 H 0 0 0 0 0 0 -2.9905 5.9224 4.2522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC01666432 > -19.7308 > 9.0044e-05 > 1 > ZINC01666432-399 $$$$ ZINC01666635 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.2991 -0.2022 -5.4566 C 0 0 0 0 0 0 -2.6893 0.2400 -4.1769 C 0 0 0 0 0 0 -2.7374 1.6194 -3.9003 C 0 0 0 0 0 0 -2.3917 2.5617 -4.8879 C 0 0 0 0 0 0 -2.0015 2.1182 -6.1675 C 0 0 0 0 0 0 -1.9565 0.7374 -6.4510 C 0 0 0 0 0 0 -1.5847 0.3176 -7.6655 N 0 0 0 0 0 0 -3.2034 2.1659 -2.2597 S 0 0 0 0 0 0 -4.5314 1.6256 -1.9420 O 0 0 0 0 0 0 -2.9182 3.6029 -2.1393 O 0 0 0 0 0 0 -2.0877 1.3412 -1.2613 N 0 0 1 0 0 0 -0.6943 1.7724 -1.2780 C 0 0 0 0 0 0 0.0336 1.1104 -0.1045 C 0 0 1 0 0 0 0.0426 0.0292 -0.2579 H 0 0 0 0 0 0 1.4760 1.6222 0.0593 C 0 0 0 0 0 0 2.1228 1.0164 1.3110 C 0 0 0 0 0 0 1.2197 1.2598 2.5262 C 0 0 0 0 0 0 -0.2087 0.7694 2.2424 C 0 0 0 0 0 0 -0.7133 1.4094 1.0744 O 0 0 0 0 0 0 -2.2652 -1.2622 -5.6623 H 0 0 0 0 0 0 -2.9532 -0.4648 -3.4021 H 0 0 0 0 0 0 -2.4274 3.6167 -4.6590 H 0 0 0 0 0 0 -1.7378 2.8458 -6.9212 H 0 0 0 0 0 0 -1.6821 -0.6520 -7.9314 H 0 0 0 0 0 0 -1.4725 0.9706 -8.4280 H 0 0 0 0 0 0 -2.4225 1.3616 -0.2967 H 0 0 0 0 0 0 -0.6521 2.8582 -1.1761 H 0 0 0 0 0 0 -0.2349 1.5122 -2.2321 H 0 0 0 0 0 0 2.0670 1.3787 -0.8242 H 0 0 0 0 0 0 1.4717 2.7100 0.1428 H 0 0 0 0 0 0 2.2660 -0.0556 1.1689 H 0 0 0 0 0 0 3.1107 1.4470 1.4773 H 0 0 0 0 0 0 1.6232 0.7566 3.4055 H 0 0 0 0 0 0 1.1953 2.3250 2.7602 H 0 0 0 0 0 0 -0.2327 -0.3144 2.1173 H 0 0 0 0 0 0 -0.8608 1.0062 3.0836 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC01666635 > 13_R_19_12_15_14 > -24.296 > 8.9212e-05 > 1 > 11_R_8_12_26 > 13_R_19_12_15_14 > 11_R_8_12_26 > 13_R_19_12_15_14 > ZINC01666635-400 $$$$ ZINC01672346 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2827 -2.8818 1.4221 C 0 0 0 0 0 0 3.6018 -2.4916 0.1010 C 0 0 0 0 0 0 2.1634 -2.6873 0.1373 N 0 0 0 0 0 0 1.1559 -1.7527 -0.0124 C 0 0 0 0 0 0 0.0056 -2.5571 0.0929 C 0 0 0 0 0 0 -1.2235 -1.8698 -0.0157 C 0 0 0 0 0 0 -1.1952 -0.5289 -0.2127 N 0 0 0 0 0 0 -0.0185 0.0871 -0.2974 C 0 0 0 0 0 0 1.2109 -0.4025 -0.2086 N 0 0 0 0 0 0 -0.0795 1.4255 -0.5016 N 0 0 0 0 0 0 -2.4140 -2.4900 0.0629 N 0 0 0 0 0 0 -3.7173 -1.8717 0.2099 C 0 0 0 0 0 0 -4.8047 -2.9368 0.0471 C 0 0 0 0 0 0 -4.5346 -3.9915 0.9542 O 0 0 0 0 0 0 0.3588 -3.8836 0.2847 N 0 0 0 0 0 0 1.6589 -3.9466 0.3009 N 0 0 0 0 0 0 3.8868 -2.3007 2.2556 H 0 0 0 0 0 0 4.1343 -3.9380 1.6500 H 0 0 0 0 0 0 5.3569 -2.7029 1.3726 H 0 0 0 0 0 0 4.0063 -3.0787 -0.7239 H 0 0 0 0 0 0 3.8036 -1.4442 -0.1282 H 0 0 0 0 0 0 0.7629 1.9588 -0.3629 H 0 0 0 0 0 0 -0.9716 1.8745 -0.3728 H 0 0 0 0 0 0 -2.4104 -3.4669 0.3398 H 0 0 0 0 0 0 -3.7813 -1.4050 1.1939 H 0 0 0 0 0 0 -3.8430 -1.0811 -0.5316 H 0 0 0 0 0 0 -5.7891 -2.5115 0.2486 H 0 0 0 0 0 0 -4.8176 -3.3229 -0.9736 H 0 0 0 0 0 0 -5.2118 -4.6462 0.8703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 M END > ZINC01672346 > -68.4579 > 0.000124039 > 1 > ZINC01672346-401 $$$$ ZINC01672653 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.9571 6.8772 1.3565 C 0 0 0 0 0 0 1.8954 5.4684 1.2152 O 0 0 0 0 0 0 2.5615 5.0035 0.0498 C 0 0 0 0 0 0 2.4963 3.4699 -0.0249 C 0 0 2 0 0 0 2.9244 3.1879 -0.9878 H 0 0 0 0 0 0 1.0561 2.9255 0.0421 C 0 0 0 0 0 0 1.0327 1.4853 -0.1857 N 0 0 1 0 0 0 -0.3664 1.1187 -0.2932 O 0 0 0 0 0 0 3.2718 2.9475 1.0480 O 0 0 0 0 0 0 4.2049 2.0025 0.8328 C 0 0 0 0 0 0 4.4692 1.5391 -0.2789 O 0 0 0 0 0 0 4.8982 1.5797 2.0846 C 0 0 0 0 0 0 4.5673 2.1310 3.3466 C 0 0 0 0 0 0 5.2412 1.7119 4.5108 C 0 0 0 0 0 0 6.2531 0.7365 4.4292 C 0 0 0 0 0 0 6.5908 0.1821 3.1801 C 0 0 0 0 0 0 5.9166 0.6015 2.0164 C 0 0 0 0 0 0 6.8923 0.3376 5.5362 N 0 0 0 0 0 0 2.9888 7.2212 1.4403 H 0 0 0 0 0 0 1.4869 7.3810 0.5109 H 0 0 0 0 0 0 1.4293 7.1776 2.2618 H 0 0 0 0 0 0 3.6027 5.3306 0.0493 H 0 0 0 0 0 0 2.0883 5.4324 -0.8349 H 0 0 0 0 0 0 0.4496 3.4213 -0.7177 H 0 0 0 0 0 0 0.6095 3.1586 1.0100 H 0 0 0 0 0 0 1.4239 1.1980 -1.0768 H 0 0 0 0 0 0 -0.4757 0.4884 0.4089 H 0 0 0 0 0 0 3.7940 2.8803 3.4373 H 0 0 0 0 0 0 4.9722 2.1478 5.4617 H 0 0 0 0 0 0 7.3663 -0.5655 3.1006 H 0 0 0 0 0 0 6.1869 0.1662 1.0647 H 0 0 0 0 0 0 7.5377 -0.4383 5.5139 H 0 0 0 0 0 0 6.5874 0.6374 6.4506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC01672653 > 4_S_9_3_6_5 > 14.3706 > 0.000177567 > 1 > 4_S_9_3_6_5 > 7_S_8_6_26 > 4_S_9_3_6_5 > 7_S_8_6_26 > ZINC01672653-402 $$$$ ZINC01673056 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.8507 2.4706 6.0620 C 0 0 0 0 0 0 1.5336 2.0942 5.7316 C 0 0 0 0 0 0 1.2176 0.7322 5.5688 C 0 0 0 0 0 0 2.2069 -0.2577 5.7253 C 0 0 0 0 0 0 3.5238 0.1200 6.0557 C 0 0 0 0 0 0 3.8444 1.4831 6.2246 C 0 0 0 0 0 0 5.0951 1.8405 6.5363 N 0 0 0 0 0 0 -0.4522 0.2701 5.1152 S 0 0 0 0 0 0 -1.3785 0.7833 6.1324 O 0 0 0 0 0 0 -0.4626 -1.1461 4.7217 O 0 0 0 0 0 0 -0.7234 1.1890 3.6993 N 0 0 1 0 0 0 -0.0285 0.7963 2.4757 C 0 0 0 0 0 0 -0.6369 1.5574 1.2935 C 0 0 1 0 0 0 -0.4503 2.6255 1.4225 H 0 0 0 0 0 0 -0.0674 1.0967 -0.0660 C 0 0 0 0 0 0 -0.7276 1.7938 -1.1168 O 0 0 0 0 0 0 -2.1304 1.5522 -1.0914 C 0 0 0 0 0 0 -2.7033 2.0126 0.2624 C 0 0 0 0 0 0 -2.0434 1.3195 1.3168 O 0 0 0 0 0 0 3.0862 3.5176 6.1863 H 0 0 0 0 0 0 0.7602 2.8370 5.6014 H 0 0 0 0 0 0 1.9509 -1.2985 5.5913 H 0 0 0 0 0 0 4.2786 -0.6437 6.1750 H 0 0 0 0 0 0 5.3153 2.7923 6.7933 H 0 0 0 0 0 0 5.7864 1.1483 6.7882 H 0 0 0 0 0 0 -1.7270 1.2300 3.5152 H 0 0 0 0 0 0 -0.1461 -0.2779 2.3232 H 0 0 0 0 0 0 1.0385 0.9996 2.5722 H 0 0 0 0 0 0 -0.1908 0.0204 -0.1973 H 0 0 0 0 0 0 1.0014 1.3052 -0.1204 H 0 0 0 0 0 0 -2.6014 2.1003 -1.9077 H 0 0 0 0 0 0 -2.3340 0.4931 -1.2574 H 0 0 0 0 0 0 -2.5832 3.0900 0.3865 H 0 0 0 0 0 0 -3.7719 1.8024 0.3120 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01673056 > 13_S_19_15_12_14 > -8.62615 > 7.64348e-05 > 1 > 11_R_8_12_26 > 13_S_19_15_12_14 > 11_R_8_12_26 > 13_S_19_15_12_14 > ZINC01673056-403 $$$$ ZINC01673586 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.9140 2.4143 -0.5185 C 0 0 0 0 0 0 -1.3977 2.5111 0.9145 C 0 0 0 0 0 0 -2.7145 2.9233 1.2407 C 0 0 0 0 0 0 -3.1350 3.0092 2.5243 N 0 0 0 0 0 0 -2.2369 2.6815 3.4809 C 0 0 0 0 0 0 -0.9251 2.2565 3.1520 C 0 0 0 0 0 0 -0.5005 2.1782 1.8700 N 0 0 0 0 0 0 -2.6798 2.7835 4.7389 N 0 0 0 0 0 0 -1.7777 2.9461 6.1911 S 0 0 0 0 0 0 -2.7697 3.3235 7.2074 O 0 0 0 0 0 0 -0.9780 1.7188 6.3142 O 0 0 0 0 0 0 -0.7092 4.3468 5.8636 C 0 0 0 0 0 0 0.6660 4.1491 5.6326 C 0 0 0 0 0 0 1.4918 5.2564 5.3546 C 0 0 0 0 0 0 0.9401 6.5535 5.3117 C 0 0 0 0 0 0 -0.4370 6.7461 5.5465 C 0 0 0 0 0 0 -1.2645 5.6397 5.8232 C 0 0 0 0 0 0 1.7250 7.6039 5.0473 N 0 0 0 0 0 0 -3.7296 3.2934 0.1776 C 0 0 0 0 0 0 -1.5199 1.7005 -1.0762 H 0 0 0 0 0 0 0.1242 2.0829 -0.5635 H 0 0 0 0 0 0 -0.9792 3.3858 -1.0080 H 0 0 0 0 0 0 -0.2060 1.9750 3.9054 H 0 0 0 0 0 0 -3.6531 3.0178 4.8244 H 0 0 0 0 0 0 1.0806 3.1523 5.6690 H 0 0 0 0 0 0 2.5455 5.0981 5.1755 H 0 0 0 0 0 0 -0.8691 7.7358 5.5160 H 0 0 0 0 0 0 -2.3208 5.7727 6.0052 H 0 0 0 0 0 0 1.3754 8.5505 5.0905 H 0 0 0 0 0 0 2.7257 7.5045 4.9505 H 0 0 0 0 0 0 -3.9088 2.4478 -0.4864 H 0 0 0 0 0 0 -4.6829 3.5803 0.6229 H 0 0 0 0 0 0 -3.3684 4.1327 -0.4165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC01673586 > -24.4163 > 0.000104351 > 1 > ZINC01673586-404 $$$$ ZINC01683532 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0065 0.7345 0.1400 C 0 0 0 0 0 0 -0.7227 1.4010 1.2986 C 0 0 0 0 0 0 -2.1189 1.5871 1.2966 C 0 0 0 0 0 0 -2.7485 2.1784 2.3214 N 0 0 0 0 0 0 -2.0119 2.5811 3.3453 C 0 0 0 0 0 0 -0.7000 2.4407 3.4652 N 0 0 0 0 0 0 -0.0467 1.8573 2.4475 C 0 0 0 0 0 0 1.4521 1.7150 2.6209 C 0 0 0 0 0 0 -2.6180 3.1627 4.4263 N 0 0 0 0 0 0 -4.2595 3.6417 4.6486 S 0 0 0 0 0 0 -4.4458 3.6665 6.1081 O 0 0 0 0 0 0 -4.4511 4.8627 3.8496 O 0 0 0 0 0 0 -5.2382 2.3000 3.9718 C 0 0 0 0 0 0 -5.9445 2.4803 2.7665 C 0 0 0 0 0 0 -6.6990 1.4161 2.2340 C 0 0 0 0 0 0 -6.7454 0.1794 2.9100 C 0 0 0 0 0 0 -6.0398 0.0049 4.1187 C 0 0 0 0 0 0 -5.2854 1.0687 4.6527 C 0 0 0 0 0 0 -7.4604 -0.8315 2.4025 N 0 0 0 0 0 0 -3.0057 1.1278 0.1569 C 0 0 0 0 0 0 0.0633 -0.3424 0.3019 H 0 0 0 0 0 0 1.0208 1.1173 0.0289 H 0 0 0 0 0 0 -0.5000 0.9107 -0.8088 H 0 0 0 0 0 0 1.9756 2.3652 1.9206 H 0 0 0 0 0 0 1.7601 1.9878 3.6308 H 0 0 0 0 0 0 1.7609 0.6853 2.4424 H 0 0 0 0 0 0 -1.9773 3.4457 5.1425 H 0 0 0 0 0 0 -5.8893 3.4290 2.2534 H 0 0 0 0 0 0 -7.2318 1.5601 1.3056 H 0 0 0 0 0 0 -6.0673 -0.9389 4.6434 H 0 0 0 0 0 0 -4.7385 0.9509 5.5763 H 0 0 0 0 0 0 -7.6350 -1.6608 2.9519 H 0 0 0 0 0 0 -8.1041 -0.6714 1.6410 H 0 0 0 0 0 0 -2.8001 0.0871 -0.0919 H 0 0 0 0 0 0 -4.0604 1.2055 0.4236 H 0 0 0 0 0 0 -2.8331 1.7421 -0.7262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC01683532 > -127.44 > 7.27284e-05 > 1 > ZINC01683532-405 $$$$ ZINC01686513 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.8945 0.7577 0.3370 C 0 0 0 0 0 0 -4.2191 0.3354 0.5683 C 0 0 0 0 0 0 -4.8718 0.7085 1.7577 C 0 0 0 0 0 0 -4.2134 1.5016 2.7145 C 0 0 0 0 0 0 -2.8881 1.9201 2.4819 C 0 0 0 0 0 0 -2.2205 1.5550 1.2924 C 0 0 0 0 0 0 -0.9550 1.9841 1.1183 N 0 0 0 0 0 0 -0.0547 1.7892 -0.0152 C 0 0 0 0 0 0 -0.5409 2.4952 -1.2916 C 0 0 0 0 0 0 0.7169 2.7217 -2.1408 C 0 0 0 0 0 0 1.8989 2.6918 -1.1609 C 0 0 0 0 0 0 1.2804 2.5044 0.2291 C 0 0 0 0 0 0 0.1909 0.3478 -0.2442 C 0 0 0 0 0 0 0.3793 -0.7792 -0.4215 N 0 0 0 0 0 0 -6.5624 0.2007 2.0594 S 0 0 0 0 0 0 -7.1019 -0.3990 0.8325 O 0 0 0 0 0 0 -6.6434 -0.4900 3.3521 O 0 0 0 0 0 0 -7.3691 1.6838 2.2492 N 0 0 0 0 0 0 -2.4141 0.4427 -0.5761 H 0 0 0 0 0 0 -4.7332 -0.2775 -0.1578 H 0 0 0 0 0 0 -4.7329 1.7783 3.6205 H 0 0 0 0 0 0 -2.3961 2.5286 3.2268 H 0 0 0 0 0 0 -0.4947 2.3214 1.9504 H 0 0 0 0 0 0 -1.2970 1.9301 -1.8362 H 0 0 0 0 0 0 -0.9795 3.4618 -1.0389 H 0 0 0 0 0 0 0.6618 3.6643 -2.6869 H 0 0 0 0 0 0 0.8266 1.9246 -2.8780 H 0 0 0 0 0 0 2.5028 3.5986 -1.2146 H 0 0 0 0 0 0 2.5528 1.8506 -1.3977 H 0 0 0 0 0 0 1.1094 3.4871 0.6718 H 0 0 0 0 0 0 1.9383 1.9509 0.9011 H 0 0 0 0 0 0 -7.4940 2.1027 1.3306 H 0 0 0 0 0 0 -8.2716 1.4955 2.6801 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC01686513 > 1.5473 > 0.000140399 > 1 > ZINC01686513-406 $$$$ ZINC01687499 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.6272 3.0036 -5.6582 C 0 0 0 0 0 0 -2.7656 2.8825 -4.6361 C 0 0 2 0 0 0 -3.8145 1.7995 -4.9884 C 0 0 0 0 0 0 -5.0495 2.2228 -4.1706 C 0 0 0 0 0 0 -4.5532 3.4846 -3.4461 C 0 0 2 0 0 0 -5.3650 4.1182 -3.0852 H 0 0 0 0 0 0 -3.6564 4.1139 -4.5107 C 0 0 0 0 0 0 -3.5487 3.0641 -2.3529 C 0 0 1 0 0 0 -3.9312 2.2076 -1.7937 H 0 0 0 0 0 0 -2.2802 2.7265 -3.1736 C 0 0 1 0 0 0 -1.4739 3.4351 -2.9750 H 0 0 0 0 0 0 -1.8057 1.4220 -2.9235 O 0 0 0 0 0 0 -3.3205 4.1822 -1.4360 N 0 0 1 0 0 0 -2.9435 3.8830 0.2078 S 0 0 0 0 0 0 -3.9342 2.9268 0.7209 O 0 0 0 0 0 0 -2.7529 5.1985 0.8320 O 0 0 0 0 0 0 -1.3483 3.0791 0.1047 C 0 0 0 0 0 0 -1.2543 1.6854 0.2843 C 0 0 0 0 0 0 -0.0042 1.0494 0.1530 C 0 0 0 0 0 0 1.1435 1.8098 -0.1521 C 0 0 0 0 0 0 1.0448 3.2062 -0.3231 C 0 0 0 0 0 0 -0.2049 3.8439 -0.1939 C 0 0 0 0 0 0 2.3279 1.2041 -0.2835 N 0 0 0 0 0 0 -0.9545 3.8243 -5.4093 H 0 0 0 0 0 0 -1.0364 2.0873 -5.6854 H 0 0 0 0 0 0 -2.0124 3.1814 -6.6624 H 0 0 0 0 0 0 -4.0479 1.8111 -6.0538 H 0 0 0 0 0 0 -3.4800 0.7907 -4.7432 H 0 0 0 0 0 0 -5.3784 1.4458 -3.4791 H 0 0 0 0 0 0 -5.8863 2.4561 -4.8303 H 0 0 0 0 0 0 -4.1901 4.3599 -5.4306 H 0 0 0 0 0 0 -3.1281 5.0023 -4.1616 H 0 0 0 0 0 0 -1.4119 1.3966 -2.0645 H 0 0 0 0 0 0 -2.7662 4.9439 -1.8180 H 0 0 0 0 0 0 -2.1410 1.1121 0.5159 H 0 0 0 0 0 0 0.0626 -0.0209 0.2887 H 0 0 0 0 0 0 1.9200 3.7967 -0.5534 H 0 0 0 0 0 0 -0.2941 4.9130 -0.3197 H 0 0 0 0 0 0 2.4439 0.2202 -0.0838 H 0 0 0 0 0 0 3.1812 1.7303 -0.4099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01687499 > 2_S_10_7_3_1 > 5_R_8_7_4_6 > 8_S_13_10_5_9 > 10_S_12_8_2_11 > 8.68369 > 7.68995e-05 > 1 > 2_S_10_7_3_1 > 5_R_8_7_4_6 > 8_S_13_10_5_9 > 10_S_12_8_2_11 > 13_S_14_8_34 > 2_S_10_7_3_1 > 5_R_8_7_4_6 > 8_S_13_10_5_9 > 10_S_12_8_2_11 > 13_S_14_8_34 > ZINC01687499-407 $$$$ ZINC01689018 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 7.5795 1.3855 0.4353 C 0 0 0 0 0 0 6.3027 2.1407 0.0490 C 0 0 0 0 0 0 5.0392 1.2858 0.2196 C 0 0 0 0 0 0 3.7611 2.0453 -0.1684 C 0 0 0 0 0 0 2.4898 1.1916 -0.0028 C 0 0 0 0 0 0 1.2027 1.9554 -0.3307 C 0 0 0 0 0 0 1.2337 2.9042 -1.1111 O 0 0 0 0 0 0 0.0863 1.5005 0.2641 N 0 0 0 0 0 0 -1.2414 1.9982 0.1684 C 0 0 0 0 0 0 -2.2929 1.1072 0.4794 C 0 0 0 0 0 0 -3.6334 1.5383 0.4230 C 0 0 0 0 0 0 -3.9246 2.8676 0.0675 C 0 0 0 0 0 0 -2.8881 3.7713 -0.2313 C 0 0 0 0 0 0 -1.5479 3.3388 -0.1768 C 0 0 0 0 0 0 -5.6344 3.3933 -0.0087 S 0 0 0 0 0 0 -6.3629 2.8593 1.1489 O 0 0 0 0 0 0 -5.6793 4.8206 -0.3512 O 0 0 0 0 0 0 -6.2139 2.5646 -1.3731 N 0 0 0 0 0 0 7.5521 1.0696 1.4786 H 0 0 0 0 0 0 7.7150 0.4965 -0.1814 H 0 0 0 0 0 0 8.4589 2.0166 0.3036 H 0 0 0 0 0 0 6.3825 2.4751 -0.9865 H 0 0 0 0 0 0 6.2209 3.0429 0.6569 H 0 0 0 0 0 0 4.9651 0.9520 1.2555 H 0 0 0 0 0 0 5.1261 0.3854 -0.3903 H 0 0 0 0 0 0 3.8409 2.3818 -1.2037 H 0 0 0 0 0 0 3.6741 2.9486 0.4378 H 0 0 0 0 0 0 2.4348 0.8215 1.0215 H 0 0 0 0 0 0 2.5429 0.3193 -0.6549 H 0 0 0 0 0 0 0.2021 0.6628 0.8110 H 0 0 0 0 0 0 -2.0844 0.0837 0.7553 H 0 0 0 0 0 0 -4.4452 0.8627 0.6516 H 0 0 0 0 0 0 -3.1222 4.7923 -0.4961 H 0 0 0 0 0 0 -0.7697 4.0551 -0.3964 H 0 0 0 0 0 0 -5.8442 3.0159 -2.2067 H 0 0 0 0 0 0 -7.2301 2.6140 -1.3623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC01689018 > -20.307 > 8.32239e-05 > 1 > ZINC01689018-408 $$$$ ZINC01694487 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.1800 3.2184 -2.7254 C 0 0 0 0 0 0 -1.0645 3.1889 -1.6754 C 0 0 0 0 0 0 -0.7610 1.8095 -1.2931 N 0 0 2 0 0 0 0.2957 1.5537 0.0315 S 0 0 0 0 0 0 0.5692 0.1120 0.0764 O 0 0 0 0 0 0 1.3850 2.5323 -0.0934 O 0 0 0 0 0 0 -0.7171 1.9934 1.4423 C 0 0 0 0 0 0 -0.2557 2.9483 2.3717 C 0 0 0 0 0 0 -1.0695 3.3010 3.4691 C 0 0 0 0 0 0 -2.3363 2.7010 3.6198 C 0 0 0 0 0 0 -2.7980 1.7461 2.6904 C 0 0 0 0 0 0 -1.9840 1.3936 1.5930 C 0 0 0 0 0 0 -3.3521 3.1489 5.0253 S 0 0 0 0 0 0 -3.6210 4.5914 4.9908 O 0 0 0 0 0 0 -4.4380 2.1685 5.1499 O 0 0 0 0 0 0 -2.3151 2.8746 6.3427 N 0 0 0 0 0 0 -1.8901 2.6864 -3.6321 H 0 0 0 0 0 0 -3.0943 2.7617 -2.3445 H 0 0 0 0 0 0 -2.4177 4.2445 -3.0080 H 0 0 0 0 0 0 -1.3661 3.7538 -0.7921 H 0 0 0 0 0 0 -0.1595 3.6620 -2.0613 H 0 0 0 0 0 0 -0.4210 1.2574 -2.0790 H 0 0 0 0 0 0 0.7159 3.4023 2.2375 H 0 0 0 0 0 0 -0.7372 4.0294 4.1952 H 0 0 0 0 0 0 -3.7707 1.2939 2.8217 H 0 0 0 0 0 0 -2.3171 0.6681 0.8645 H 0 0 0 0 0 0 -2.7048 3.3496 7.1542 H 0 0 0 0 0 0 -2.2595 1.8725 6.5099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC01694487 > -28.9665 > 9.91703e-05 > 1 > 3_R_4_2_22 > 3_R_4_2_22 > ZINC01694487-409 $$$$ ZINC01694488 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -0.9555 3.1540 -4.1374 C 0 0 0 0 0 0 -1.6694 3.6101 -2.8805 C 0 0 0 0 0 0 -2.8585 4.2321 -2.9202 C 0 0 0 0 0 0 -0.9472 3.3279 -1.5786 C 0 0 0 0 0 0 -0.6584 1.9183 -1.3327 N 0 0 1 0 0 0 0.3181 1.4816 0.0047 S 0 0 0 0 0 0 0.4833 0.0235 -0.0545 O 0 0 0 0 0 0 1.4775 2.3846 0.0178 O 0 0 0 0 0 0 -0.7360 1.8675 1.4014 C 0 0 0 0 0 0 -0.5801 3.0951 2.0779 C 0 0 0 0 0 0 -1.4189 3.3997 3.1706 C 0 0 0 0 0 0 -2.4038 2.4749 3.5730 C 0 0 0 0 0 0 -2.5540 1.2433 2.9026 C 0 0 0 0 0 0 -1.7156 0.9386 1.8092 C 0 0 0 0 0 0 -3.4546 2.8716 4.9679 S 0 0 0 0 0 0 -4.1962 4.1049 4.6794 O 0 0 0 0 0 0 -4.1395 1.6472 5.4005 O 0 0 0 0 0 0 -2.3353 3.2454 6.1898 N 0 0 0 0 0 0 -0.8119 2.0732 -4.1245 H 0 0 0 0 0 0 -1.5177 3.4101 -5.0358 H 0 0 0 0 0 0 0.0260 3.6241 -4.2052 H 0 0 0 0 0 0 -3.3564 4.4284 -3.8588 H 0 0 0 0 0 0 -3.3569 4.5572 -2.0185 H 0 0 0 0 0 0 -1.5221 3.7243 -0.7408 H 0 0 0 0 0 0 -0.0049 3.8791 -1.5906 H 0 0 0 0 0 0 -1.4667 1.3058 -1.4125 H 0 0 0 0 0 0 0.1806 3.7921 1.7556 H 0 0 0 0 0 0 -1.3189 4.3346 3.7040 H 0 0 0 0 0 0 -3.3089 0.5421 3.2295 H 0 0 0 0 0 0 -1.8120 -0.0019 1.2853 H 0 0 0 0 0 0 -1.9380 2.3782 6.5445 H 0 0 0 0 0 0 -2.8300 3.7380 6.9306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC01694488 > -40.1969 > 0.000100068 > 1 > 5_S_6_4_26 > 5_S_6_4_26 > ZINC01694488-410 $$$$ ZINC01699094 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.4388 2.3233 -0.0257 C 0 0 0 0 0 0 2.3955 1.2032 -0.0270 C 0 0 0 0 0 0 1.1002 1.7766 -0.0084 O 0 0 0 0 0 0 0.0095 0.9708 -0.0055 C 0 0 0 0 0 0 0.1006 -0.2588 -0.0188 O 0 0 0 0 0 0 -1.3152 1.7499 0.0174 C 0 0 0 0 0 0 -2.6657 0.9931 0.0111 C 0 0 0 0 0 0 -2.7274 -0.2401 -0.0243 O 0 0 0 0 0 0 -3.7851 1.7739 0.0429 N 0 0 0 0 0 0 -3.7272 3.2004 0.0654 C 0 0 0 0 0 0 -2.4506 3.7970 0.0641 C 0 0 0 0 0 0 -1.2746 3.0374 0.0416 N 0 0 0 0 0 0 -2.4145 5.2023 0.0865 C 0 0 0 0 0 0 -3.5354 5.9391 0.1057 N 0 0 0 0 0 0 -4.6659 5.2703 0.1099 C 0 0 0 0 0 0 -4.8366 3.9655 0.0837 N 0 0 0 0 0 0 -5.7953 6.0171 0.1368 N 0 0 0 0 0 0 -5.1205 1.1563 0.0466 C 0 0 0 0 0 0 4.4484 1.9128 -0.0397 H 0 0 0 0 0 0 3.3258 2.9647 -0.9000 H 0 0 0 0 0 0 3.3429 2.9467 0.8635 H 0 0 0 0 0 0 2.5299 0.5619 0.8455 H 0 0 0 0 0 0 2.5127 0.5798 -0.9147 H 0 0 0 0 0 0 -1.4773 5.7394 0.0861 H 0 0 0 0 0 0 -5.6971 6.9975 -0.0670 H 0 0 0 0 0 0 -6.6583 5.5538 -0.0921 H 0 0 0 0 0 0 -5.1188 0.0665 0.0846 H 0 0 0 0 0 0 -5.6886 1.5052 0.9096 H 0 0 0 0 0 0 -5.6653 1.4506 -0.8507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 16 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01699094 > -59.0951 > 7.13386e-05 > 1 > ZINC01699094-411 $$$$ ZINC01713211 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 -4.3896 3.4046 0.3549 C 0 0 0 0 0 0 -3.8746 4.7761 0.3215 N 0 0 0 0 0 0 -4.9159 5.7910 0.1049 C 0 0 0 0 0 0 -4.9492 6.3413 -1.3172 C 0 0 0 0 0 0 -5.7073 7.3978 -1.6631 C 0 0 0 0 0 0 -6.5227 7.5623 -3.5523 H 0 0 0 0 0 0 -5.5633 8.8548 -3.1259 H 0 0 0 0 0 0 -4.1166 5.6616 -2.1960 N 0 0 0 0 0 0 -3.4260 6.4225 -3.1685 O 0 0 0 0 0 0 -2.5776 5.0723 0.6245 C 0 0 0 0 0 0 -1.6638 4.0563 0.9951 C 0 0 0 0 0 0 -0.3207 4.3583 1.2912 C 0 0 0 0 0 0 0.1532 5.6858 1.2296 C 0 0 0 0 0 0 -0.7520 6.7071 0.8623 C 0 0 0 0 0 0 -2.0950 6.4029 0.5641 C 0 0 0 0 0 0 1.5824 5.9682 1.5582 C 0 0 0 0 0 0 2.3933 5.0931 1.8610 O 0 0 0 0 0 0 1.8914 7.2751 1.4828 O 0 0 0 0 0 0 3.2136 7.6898 1.7833 C 0 0 0 0 0 0 -4.3935 3.0248 1.3782 H 0 0 0 0 0 0 -5.4083 3.3292 -0.0279 H 0 0 0 0 0 0 -3.7748 2.7386 -0.2522 H 0 0 0 0 0 0 -5.9009 5.3841 0.3418 H 0 0 0 0 0 0 -4.7783 6.6108 0.8122 H 0 0 0 0 0 0 -6.3511 7.9493 -0.9906 H 0 0 0 0 0 0 -3.5386 4.9528 -1.7300 H 0 0 0 0 0 0 -2.4948 6.3135 -2.9764 H 0 0 0 0 0 0 -1.9665 3.0231 1.0714 H 0 0 0 0 0 0 0.3492 3.5581 1.5763 H 0 0 0 0 0 0 -0.4261 7.7362 0.8123 H 0 0 0 0 0 0 -2.7392 7.2230 0.2919 H 0 0 0 0 0 0 3.9309 7.2245 1.1058 H 0 0 0 0 0 0 3.2982 8.7713 1.6787 H 0 0 0 0 0 0 3.4809 7.4246 2.8072 H 0 0 0 0 0 0 -5.6927 7.8577 -3.0627 N 0 3 0 0 0 0 -4.8848 7.3874 -3.4800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 25 1 0 0 0 5 35 1 0 0 0 6 35 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC01713211 > -5.69624 > 5.62054e-05 > 1 > ZINC01713211-412 $$$$ ZINC01719874 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.7669 -5.5937 0.2628 C 0 0 0 0 0 0 -4.9190 -5.7076 -0.4105 N 0 0 0 0 0 0 -5.2775 -4.7380 -1.2741 C 0 0 0 0 0 0 -4.4245 -3.6266 -1.4446 C 0 0 0 0 0 0 -3.2506 -3.6481 -0.6685 C 0 0 0 0 0 0 -2.8607 -4.6133 0.2137 N 0 0 0 0 0 0 -2.6452 -2.4632 -1.0459 N 0 0 0 0 0 0 -3.3958 -1.7937 -1.9746 N 0 0 0 0 0 0 -4.4727 -2.4814 -2.2227 N 0 0 0 0 0 0 -1.3753 -1.9100 -0.5926 C 0 0 1 0 0 0 -0.9827 -2.5690 0.1844 H 0 0 0 0 0 0 -0.3149 -1.7940 -1.7018 C 0 0 0 0 0 0 0.5032 -0.5324 -1.3785 C 0 0 0 0 0 0 -0.0456 0.0208 -0.0534 C 0 0 2 0 0 0 0.5051 -0.4463 0.7656 H 0 0 0 0 0 0 -1.4836 -0.4981 -0.0030 C 0 0 0 0 0 0 0.0647 1.5472 0.0826 C 0 0 0 0 0 0 1.4277 1.9152 0.1026 O 0 0 0 0 0 0 -6.4371 -4.8979 -1.9222 N 0 0 0 0 0 0 -3.5406 -6.4061 0.9385 H 0 0 0 0 0 0 -0.7705 -1.6880 -2.6875 H 0 0 0 0 0 0 0.3138 -2.6846 -1.7343 H 0 0 0 0 0 0 0.3749 0.1986 -2.1781 H 0 0 0 0 0 0 1.5717 -0.7398 -1.3067 H 0 0 0 0 0 0 -1.8914 -0.5007 1.0084 H 0 0 0 0 0 0 -2.1253 0.1337 -0.6191 H 0 0 0 0 0 0 -0.4413 2.0512 -0.7425 H 0 0 0 0 0 0 -0.4086 1.8815 1.0071 H 0 0 0 0 0 0 1.4923 2.8564 0.1699 H 0 0 0 0 0 0 -6.7495 -4.2121 -2.5950 H 0 0 0 0 0 0 -7.0030 -5.7196 -1.7798 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01719874 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > 1.17395 > 7.3509e-05 > 1 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > 10_S_7_16_12_11 > 14_R_17_16_13_15 > ZINC01719874-413 $$$$ ZINC01722699 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.9271 1.2248 0.1239 C 0 0 0 0 0 0 -2.4243 -0.1815 0.2869 C 0 0 0 0 0 0 -1.0866 -0.6960 0.2891 C 0 0 0 0 0 0 -1.2342 -2.0415 0.4731 C 0 0 0 0 0 0 -2.5837 -2.2877 0.5810 N 0 0 0 0 0 0 -3.0094 -3.1815 0.7805 H 0 0 0 0 0 0 -3.3153 -1.1566 0.4646 N 0 0 0 0 0 0 -0.1622 -3.0637 0.5488 C 0 0 0 0 0 0 0.9766 -2.8017 0.9391 O 0 0 0 0 0 0 -0.4912 -4.2901 0.1227 N 0 0 0 0 0 0 0.4434 -5.3197 0.1374 N 0 0 0 0 0 0 0.1513 -6.6116 -0.2662 C 0 0 0 0 0 0 -1.0523 -7.0143 -0.7099 C 0 0 0 0 0 0 1.3173 -7.5723 -0.1717 C 0 0 0 0 0 0 0.1419 -0.0133 0.1279 N 0 0 0 0 0 0 0.0903 1.2161 -0.0618 N 0 0 0 0 0 0 1.2668 1.9146 -0.2134 N 0 0 0 0 0 0 2.5589 1.2220 -0.0982 C 0 0 0 0 0 0 1.1262 3.3501 -0.4367 C 0 0 0 0 0 0 -2.6338 1.6330 -0.8428 H 0 0 0 0 0 0 -4.0144 1.2730 0.1869 H 0 0 0 0 0 0 -2.5228 1.8742 0.9000 H 0 0 0 0 0 0 -1.3800 -4.5071 -0.2970 H 0 0 0 0 0 0 1.3695 -5.0541 0.4629 H 0 0 0 0 0 0 -1.9009 -6.3532 -0.7886 H 0 0 0 0 0 0 -1.2078 -8.0413 -1.0092 H 0 0 0 0 0 0 1.0730 -8.3981 0.4976 H 0 0 0 0 0 0 1.5448 -7.9878 -1.1541 H 0 0 0 0 0 0 2.2204 -7.0909 0.2059 H 0 0 0 0 0 0 2.6493 0.4634 -0.8766 H 0 0 0 0 0 0 3.3800 1.9306 -0.2062 H 0 0 0 0 0 0 2.6426 0.7412 0.8774 H 0 0 0 0 0 0 0.3637 3.5393 -1.1932 H 0 0 0 0 0 0 0.8339 3.8423 0.4913 H 0 0 0 0 0 0 2.0697 3.7752 -0.7796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01722699 > 9.34089 > 0.000159535 > 1 > ZINC01722699-414 $$$$ ZINC01722699 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -2.9313 1.2566 0.1237 C 0 0 0 0 0 0 -2.3805 -0.1330 0.0942 C 0 0 0 0 0 0 -1.1070 -0.6422 0.0314 C 0 0 0 0 0 0 -1.2504 -2.0667 0.0352 C 0 0 0 0 0 0 -2.5376 -2.4122 0.0970 N 0 0 0 0 0 0 -4.2144 -1.2046 0.1810 H 0 0 0 0 0 0 -3.2041 -1.2380 0.1319 N 0 0 0 0 0 0 -0.0870 -3.0283 -0.0233 C 0 0 0 0 0 0 1.0960 -2.6831 -0.0785 O 0 0 0 0 0 0 -0.4565 -4.3122 -0.0099 N 0 0 0 0 0 0 0.4766 -5.3453 -0.0577 N 0 0 0 0 0 0 0.1208 -6.6834 -0.0448 C 0 0 0 0 0 0 -1.1465 -7.1282 0.0144 C 0 0 0 0 0 0 1.2912 -7.6415 -0.1037 C 0 0 0 0 0 0 0.1224 0.0589 -0.0271 N 0 0 0 0 0 0 0.0835 1.3040 -0.0169 N 0 0 0 0 0 0 1.2674 2.0042 -0.0729 N 0 0 0 0 0 0 2.5497 1.2857 -0.1267 C 0 0 0 0 0 0 1.1444 3.4585 -0.0546 C 0 0 0 0 0 0 -2.6372 1.8052 -0.7714 H 0 0 0 0 0 0 -4.0199 1.2568 0.1743 H 0 0 0 0 0 0 -2.5552 1.8004 0.9905 H 0 0 0 0 0 0 -1.4348 -4.5590 0.0360 H 0 0 0 0 0 0 1.4460 -5.0464 -0.1031 H 0 0 0 0 0 0 -1.9965 -6.4643 0.0570 H 0 0 0 0 0 0 -1.3559 -8.1883 0.0211 H 0 0 0 0 0 0 1.2980 -8.2831 0.7781 H 0 0 0 0 0 0 1.2137 -8.2777 -0.9861 H 0 0 0 0 0 0 2.2490 -7.1214 -0.1479 H 0 0 0 0 0 0 2.5947 0.6633 -1.0214 H 0 0 0 0 0 0 3.3802 1.9911 -0.1521 H 0 0 0 0 0 0 2.6618 0.6496 0.7524 H 0 0 0 0 0 0 0.4312 3.7829 -0.8131 H 0 0 0 0 0 0 0.7958 3.7886 0.9243 H 0 0 0 0 0 0 2.1083 3.9243 -0.2605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC01722699 > 23.4573 > 7.82395e-05 > 1 > ZINC01722699-415 $$$$ ZINC01722700 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.5785 4.1067 2.2129 C 0 0 0 0 0 0 -0.7420 3.4774 1.0927 C 0 0 0 0 0 0 -0.7053 1.9451 1.1759 C 0 0 0 0 0 0 0.1299 1.3168 0.0525 C 0 0 0 0 0 0 0.1702 -0.1417 0.1211 N 0 0 1 0 0 0 1.1714 -0.8980 0.8871 C 0 0 0 0 0 0 -0.8473 -0.8024 -0.5301 N 0 0 0 0 0 0 -0.8696 -2.0469 -0.5057 N 0 0 0 0 0 0 -1.9472 -2.6844 -1.1639 C 0 0 0 0 0 0 -3.0974 -2.1106 -1.7986 C 0 0 0 0 0 0 -3.8867 -3.0547 -2.3117 N 0 0 0 0 0 0 -3.2713 -4.2234 -2.0200 N 0 0 0 0 0 0 -3.6823 -5.1184 -2.2396 H 0 0 0 0 0 0 -2.0972 -4.0309 -1.3320 C 0 0 0 0 0 0 -1.1869 -5.1062 -0.8732 C 0 0 0 0 0 0 -0.4555 -4.9925 0.1028 O 0 0 0 0 0 0 -1.1574 -6.2114 -1.6106 N 0 0 0 0 0 0 -3.5109 -0.6740 -1.9485 C 0 0 0 0 0 0 -2.6127 3.7631 2.1743 H 0 0 0 0 0 0 -1.1779 3.8533 3.1951 H 0 0 0 0 0 0 -1.5871 5.1937 2.1289 H 0 0 0 0 0 0 0.2743 3.8711 1.1380 H 0 0 0 0 0 0 -1.1476 3.7818 0.1269 H 0 0 0 0 0 0 -1.7223 1.5523 1.1319 H 0 0 0 0 0 0 -0.2997 1.6400 2.1415 H 0 0 0 0 0 0 1.1529 1.6928 0.0924 H 0 0 0 0 0 0 -0.2680 1.6118 -0.9198 H 0 0 0 0 0 0 0.6826 -1.4941 1.6588 H 0 0 0 0 0 0 1.7289 -1.5616 0.2251 H 0 0 0 0 0 0 1.8719 -0.2157 1.3684 H 0 0 0 0 0 0 -1.6577 -6.2608 -2.4804 H 0 0 0 0 0 0 -0.5178 -6.9341 -1.3224 H 0 0 0 0 0 0 -2.7806 -0.1187 -2.5362 H 0 0 0 0 0 0 -4.4757 -0.5832 -2.4479 H 0 0 0 0 0 0 -3.5966 -0.1909 -0.9755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC01722700 > -10.4143 > 8.3153e-05 > 1 > 5_R_7_4_6 > 5_R_7_4_6 > ZINC01722700-416 $$$$ ZINC01727069 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 2.6225 7.2516 1.6864 C 0 0 0 0 0 0 2.9487 8.0762 0.6845 N 0 0 0 0 0 0 2.9677 7.6094 -0.5816 C 0 0 0 0 0 0 2.6402 6.2529 -0.8159 C 0 0 0 0 0 0 2.3139 5.4999 0.3415 C 0 0 0 0 0 0 2.2878 5.9565 1.6279 N 0 0 0 0 0 0 2.0261 4.2329 -0.1084 N 0 0 0 0 0 0 2.2073 4.2824 -1.4749 C 0 0 0 0 0 0 2.5594 5.4511 -1.9479 N 0 0 0 0 0 0 1.6512 3.0841 0.7556 C 0 0 1 0 0 0 2.5208 2.8985 1.3889 H 0 0 0 0 0 0 0.3543 3.4180 1.5137 C 0 0 1 0 0 0 -0.2009 4.1873 0.9714 H 0 0 0 0 0 0 -0.3710 2.0916 1.4551 C 0 0 2 0 0 0 0.0152 1.3980 2.2048 H 0 0 0 0 0 0 0.0031 1.6245 0.0479 C 0 0 1 0 0 0 -0.5611 2.1857 -0.6995 H 0 0 0 0 0 0 1.3793 1.9853 -0.0657 O 0 0 0 0 0 0 -0.2118 0.1385 -0.1774 C 0 0 0 0 0 0 0.8396 -0.8780 0.2176 C 0 0 0 0 0 0 0.5721 -0.6022 -1.2397 C 0 0 0 0 0 0 -1.7550 2.3099 1.6311 O 0 0 0 0 0 0 0.5718 3.7962 2.8567 O 0 0 0 0 0 0 3.2976 8.4559 -1.5599 N 0 0 0 0 0 0 2.6317 7.6965 2.6725 H 0 0 0 0 0 0 2.0679 3.4184 -2.1126 H 0 0 0 0 0 0 -1.2478 -0.1712 -0.0489 H 0 0 0 0 0 0 1.7768 -0.5119 0.6326 H 0 0 0 0 0 0 0.4922 -1.8264 0.6224 H 0 0 0 0 0 0 0.0468 -1.3663 -1.8092 H 0 0 0 0 0 0 1.3290 -0.0488 -1.7925 H 0 0 0 0 0 0 -1.8469 2.7735 2.4533 H 0 0 0 0 0 0 1.1048 4.5869 2.8180 H 0 0 0 0 0 0 3.3130 8.1063 -2.5069 H 0 0 0 0 0 0 3.5230 9.4117 -1.3391 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M END > ZINC01727069 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_S_18_14_19_17 > 17.8389 > 9.13892e-05 > 1 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_S_18_14_19_17 > 10_R_18_7_12_11 > 12_R_23_10_14_13 > 14_S_22_12_16_15 > 16_S_18_14_19_17 > ZINC01727069-417 $$$$ ZINC01752102 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.3676 1.4336 0.6070 C 0 0 0 0 0 0 -0.9852 1.5304 2.0192 C 0 0 0 0 0 0 -0.1265 1.0093 3.2115 C 0 0 1 0 0 0 0.2113 -0.4853 2.9967 C 0 0 0 0 0 0 -0.6792 -1.3348 3.0024 O 0 0 0 0 0 0 1.4669 -0.8683 2.7809 N 0 0 0 0 0 0 2.5267 0.0187 2.7607 C 0 0 0 0 0 0 2.4224 1.2768 3.0280 N 0 0 0 0 0 0 1.1907 1.8405 3.3289 C 0 0 0 0 0 0 1.0979 3.0153 3.6754 O 0 0 0 0 0 0 3.7222 -0.6126 2.4352 N 0 0 0 0 0 0 5.0015 -0.1930 2.3324 C 0 0 0 0 0 0 5.3369 1.1121 1.9015 C 0 0 0 0 0 0 6.6850 1.5020 1.7887 C 0 0 0 0 0 0 7.7119 0.5913 2.0989 C 0 0 0 0 0 0 7.3878 -0.7110 2.5224 C 0 0 0 0 0 0 6.0395 -1.1021 2.6366 C 0 0 0 0 0 0 -0.9601 1.1641 4.5191 C 0 0 0 0 0 0 -0.2349 0.8171 5.8354 C 0 0 0 0 0 0 -1.1617 0.8862 6.8971 O 0 0 0 0 0 0 -0.1716 0.4018 0.3153 H 0 0 0 0 0 0 0.5666 1.9920 0.5342 H 0 0 0 0 0 0 -1.0495 1.8525 -0.1337 H 0 0 0 0 0 0 -1.2364 2.5765 2.2033 H 0 0 0 0 0 0 -1.9405 1.0036 2.0120 H 0 0 0 0 0 0 1.5919 -1.8515 2.6136 H 0 0 0 0 0 0 3.7110 -1.6137 2.3588 H 0 0 0 0 0 0 4.5681 1.8325 1.6573 H 0 0 0 0 0 0 6.9283 2.5041 1.4659 H 0 0 0 0 0 0 8.7461 0.8936 2.0139 H 0 0 0 0 0 0 8.1765 -1.4093 2.7626 H 0 0 0 0 0 0 5.8225 -2.1067 2.9694 H 0 0 0 0 0 0 -1.3237 2.1903 4.5915 H 0 0 0 0 0 0 -1.8581 0.5488 4.4440 H 0 0 0 0 0 0 0.1908 -0.1865 5.8108 H 0 0 0 0 0 0 0.5777 1.5179 6.0352 H 0 0 0 0 0 0 -0.6970 0.8360 7.7196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC01752102 > 3_R_9_4_18_2 > -31.782 > 9.32499e-05 > 1 > 3_R_9_4_18_2 > 3_R_9_4_18_2 > ZINC01752102-418 $$$$ ZINC01758123 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.8092 4.8905 2.5685 C 0 0 0 0 0 0 0.5456 4.2373 3.0823 C 0 0 0 0 0 0 0.1297 4.3686 4.4114 C 0 0 0 0 0 0 -1.0527 3.7094 4.7595 C 0 0 0 0 0 0 -1.7479 2.9843 3.8609 N 0 0 0 0 0 0 -1.2686 2.9359 2.6261 C 0 0 0 0 0 0 -0.1592 3.5202 2.1962 N 0 0 0 0 0 0 -2.0017 2.1654 1.7614 N 0 0 0 0 0 0 -1.8119 1.9235 0.0641 S 0 0 0 0 0 0 -2.2815 3.1565 -0.5877 O 0 0 0 0 0 0 -2.4735 0.6368 -0.2036 O 0 0 0 0 0 0 -0.0479 1.7225 -0.1891 C 0 0 0 0 0 0 0.6953 2.7413 -0.8170 C 0 0 0 0 0 0 2.0841 2.5836 -0.9944 C 0 0 0 0 0 0 2.7215 1.4081 -0.5467 C 0 0 0 0 0 0 1.9724 0.3885 0.0767 C 0 0 0 0 0 0 0.5832 0.5449 0.2547 C 0 0 0 0 0 0 4.0409 1.2604 -0.7126 N 0 0 0 0 0 0 -1.5143 3.7981 6.0545 O 0 0 0 0 0 0 -2.7268 3.1262 6.3748 C 0 0 0 0 0 0 1.5618 5.7821 1.9926 H 0 0 0 0 0 0 2.4652 5.1785 3.3896 H 0 0 0 0 0 0 2.3557 4.2042 1.9205 H 0 0 0 0 0 0 0.6816 4.9443 5.1394 H 0 0 0 0 0 0 -2.8305 1.7747 2.1670 H 0 0 0 0 0 0 0.1959 3.6417 -1.1429 H 0 0 0 0 0 0 2.6482 3.3727 -1.4695 H 0 0 0 0 0 0 2.4513 -0.5151 0.4245 H 0 0 0 0 0 0 -0.0039 -0.2258 0.7315 H 0 0 0 0 0 0 4.4805 0.3660 -0.5481 H 0 0 0 0 0 0 4.5564 1.8944 -1.3063 H 0 0 0 0 0 0 -3.5595 3.5047 5.7800 H 0 0 0 0 0 0 -2.6379 2.0502 6.2180 H 0 0 0 0 0 0 -2.9666 3.2905 7.4249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01758123 > -138.732 > 0.000118896 > 1 > ZINC01758123-419 $$$$ ZINC01763272 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.9543 0.3084 6.5047 C 0 0 0 0 0 0 -2.2177 1.1001 5.2379 C 0 0 0 0 0 0 -3.3148 1.0315 4.4835 C 0 0 0 0 0 0 -3.1602 1.9014 3.3423 C 0 0 0 0 0 0 -3.9918 2.1109 2.4600 O 0 0 0 0 0 0 -1.9551 2.5002 3.4676 N 0 0 0 0 0 0 -1.2022 2.0480 4.6472 C 0 0 1 0 0 0 -0.8384 3.2449 5.5534 C 0 0 0 0 0 0 -0.1966 2.9104 6.8338 C 0 0 0 0 0 0 0.3029 2.6509 7.8453 N 0 0 0 0 0 0 -0.0429 1.3163 4.2907 O 0 0 0 0 0 0 -1.4130 3.3855 2.5003 C 0 0 0 0 0 0 -1.4968 4.7798 2.7059 C 0 0 0 0 0 0 -0.9562 5.6802 1.7577 C 0 0 0 0 0 0 -0.3334 5.1560 0.6054 C 0 0 0 0 0 0 -0.2577 3.7656 0.3930 C 0 0 0 0 0 0 -0.7999 2.8617 1.3397 C 0 0 0 0 0 0 -0.7690 1.4889 1.1982 O 0 0 0 0 0 0 -0.1094 0.9427 0.0665 C 0 0 0 0 0 0 0.1837 6.0052 -0.2936 N 0 0 0 0 0 0 -1.0038 7.0553 1.8804 O 0 0 0 0 0 0 -1.6427 7.6079 3.0209 C 0 0 0 0 0 0 -2.7361 -0.4348 6.6646 H 0 0 0 0 0 0 -0.9992 -0.2145 6.4504 H 0 0 0 0 0 0 -1.9394 0.9607 7.3775 H 0 0 0 0 0 0 -4.1805 0.4147 4.6702 H 0 0 0 0 0 0 -0.1519 3.9118 5.0321 H 0 0 0 0 0 0 -1.7297 3.8257 5.7896 H 0 0 0 0 0 0 -0.1156 0.4349 4.6274 H 0 0 0 0 0 0 -1.9895 5.1407 3.5938 H 0 0 0 0 0 0 0.2252 3.4086 -0.5025 H 0 0 0 0 0 0 -0.1525 -0.1452 0.1165 H 0 0 0 0 0 0 0.9427 1.2298 0.0413 H 0 0 0 0 0 0 -0.5923 1.2491 -0.8623 H 0 0 0 0 0 0 -0.0522 6.9783 -0.1481 H 0 0 0 0 0 0 0.2666 5.7211 -1.2572 H 0 0 0 0 0 0 -1.1439 7.3056 3.9427 H 0 0 0 0 0 0 -1.5994 8.6955 2.9650 H 0 0 0 0 0 0 -2.6945 7.3222 3.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 3 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC01763272 > 7_R_11_6_2_8 > 35.2806 > 2.28897e-05 > 1 > 7_R_11_6_2_8 > 7_R_11_6_2_8 > ZINC01763272-420 $$$$ ZINC01768615 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.3298 6.8054 -1.2750 C 0 0 0 0 0 0 -1.5506 6.1232 -1.8747 C 0 0 0 0 0 0 -1.6904 4.7927 -2.0759 C 0 0 0 0 0 0 -0.7092 3.7390 -1.8505 C 0 0 0 0 0 0 -1.1665 2.4835 -1.6832 C 0 0 0 0 0 0 0.6480 4.0237 -1.8606 N 0 0 0 0 0 0 1.5925 3.0748 -1.5051 N 0 0 2 0 0 0 2.7300 3.6471 -0.3585 S 0 0 0 0 0 0 3.7160 2.5763 -0.1646 O 0 0 0 0 0 0 3.1381 4.9833 -0.8196 O 0 0 0 0 0 0 1.7524 3.8262 1.1342 C 0 0 0 0 0 0 1.8206 5.0222 1.8748 C 0 0 0 0 0 0 1.0296 5.1728 3.0312 C 0 0 0 0 0 0 0.1723 4.1299 3.4387 C 0 0 0 0 0 0 0.1037 2.9360 2.6914 C 0 0 0 0 0 0 0.8947 2.7838 1.5353 C 0 0 0 0 0 0 -0.5792 4.2744 4.5360 N 0 0 0 0 0 0 -2.6585 7.0866 -2.2569 C 0 0 0 0 0 0 0.3601 7.1196 -2.0587 H 0 0 0 0 0 0 -0.6305 7.6938 -0.7189 H 0 0 0 0 0 0 0.1953 6.1685 -0.5644 H 0 0 0 0 0 0 -2.6389 4.4716 -2.4841 H 0 0 0 0 0 0 -2.2252 2.2678 -1.6927 H 0 0 0 0 0 0 -0.5061 1.6426 -1.5325 H 0 0 0 0 0 0 0.9241 4.9999 -1.9264 H 0 0 0 0 0 0 2.0954 2.7153 -2.3154 H 0 0 0 0 0 0 2.4762 5.8169 1.5508 H 0 0 0 0 0 0 1.0871 6.0923 3.5953 H 0 0 0 0 0 0 -0.5529 2.1328 2.9922 H 0 0 0 0 0 0 0.8456 1.8785 0.9491 H 0 0 0 0 0 0 -1.1977 3.5437 4.8582 H 0 0 0 0 0 0 -0.5469 5.1129 5.0981 H 0 0 0 0 0 0 -3.0198 7.6186 -1.3763 H 0 0 0 0 0 0 -2.2895 7.8211 -2.9733 H 0 0 0 0 0 0 -3.5075 6.5735 -2.7098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC01768615 > -4.42089 > 7.08882e-05 > 1 > 7_R_8_6_26 > 7_R_8_6_26 > ZINC01768615-421 $$$$ ZINC01768618 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2683 1.3863 -0.0172 C 0 0 0 0 0 0 0.0412 -0.0044 -0.0347 C 0 0 0 0 0 0 1.1324 -0.8868 -0.1504 C 0 0 0 0 0 0 2.4478 -0.3924 -0.2449 C 0 0 0 0 0 0 2.6732 0.9983 -0.2276 C 0 0 0 0 0 0 1.5835 1.8863 -0.1137 C 0 0 0 0 0 0 1.7979 3.2065 -0.0999 N 0 0 0 0 0 0 0.8440 -2.6549 -0.1910 S 0 0 0 0 0 0 2.0888 -3.3477 0.1710 O 0 0 0 0 0 0 -0.4114 -2.9522 0.5121 O 0 0 0 0 0 0 0.5554 -2.9619 -1.8610 N 0 0 1 0 0 0 1.5423 -2.5563 -2.7532 N 0 0 0 0 0 0 2.5281 -3.4314 -3.1838 C 0 0 0 0 0 0 2.6746 -4.7026 -2.7537 C 0 0 0 0 0 0 3.7726 -5.6398 -3.2262 C 0 0 0 0 0 0 4.5157 -5.1090 -4.4637 C 0 0 0 0 0 0 4.7899 -3.6051 -4.3406 C 0 0 0 0 0 0 3.4767 -2.8166 -4.2023 C 0 0 0 0 0 0 -0.5731 2.0583 0.0699 H 0 0 0 0 0 0 -0.9610 -0.4007 0.0389 H 0 0 0 0 0 0 3.2731 -1.0844 -0.3335 H 0 0 0 0 0 0 3.6845 1.3710 -0.3027 H 0 0 0 0 0 0 1.0517 3.8517 0.1180 H 0 0 0 0 0 0 2.7335 3.5803 -0.0264 H 0 0 0 0 0 0 0.3016 -3.9408 -1.9837 H 0 0 0 0 0 0 1.5569 -1.6120 -3.1158 H 0 0 0 0 0 0 2.0199 -5.1125 -1.9992 H 0 0 0 0 0 0 4.4710 -5.7727 -2.3992 H 0 0 0 0 0 0 3.3448 -6.6200 -3.4387 H 0 0 0 0 0 0 5.4480 -5.6576 -4.6028 H 0 0 0 0 0 0 3.9150 -5.2919 -5.3559 H 0 0 0 0 0 0 5.4195 -3.4231 -3.4683 H 0 0 0 0 0 0 5.3497 -3.2494 -5.2063 H 0 0 0 0 0 0 2.9659 -2.8054 -5.1662 H 0 0 0 0 0 0 3.6923 -1.7783 -3.9467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC01768618 > 0.41477 > 0.0001564 > 1 > 11_R_8_12_25 > 11_R_8_12_25 > ZINC01768618-422 $$$$ ZINC01768657 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -4.5292 -5.8002 1.7529 C 0 0 0 0 0 0 -3.3331 -5.0536 2.3730 C 0 0 1 0 0 0 -3.4094 -4.0015 2.0929 H 0 0 0 0 0 0 -3.3979 -5.1141 3.9132 C 0 0 0 0 0 0 -2.1222 -4.5561 4.5544 C 0 0 0 0 0 0 -0.8945 -5.3709 4.1230 C 0 0 0 0 0 0 -0.9028 -5.6729 2.6366 C 0 0 0 0 0 0 -1.9812 -5.5309 1.8368 C 0 0 0 0 0 0 -1.9538 -5.7421 0.4656 N 0 0 0 0 0 0 -0.7408 -5.8038 -0.2064 N 0 0 2 0 0 0 -0.3561 -4.3766 -1.0755 S 0 0 0 0 0 0 -1.5839 -3.9877 -1.7866 O 0 0 0 0 0 0 0.8908 -4.6457 -1.8039 O 0 0 0 0 0 0 -0.0374 -3.1958 0.2364 C 0 0 0 0 0 0 1.2080 -3.2121 0.8928 C 0 0 0 0 0 0 1.4493 -2.3170 1.9540 C 0 0 0 0 0 0 0.4453 -1.4104 2.3521 C 0 0 0 0 0 0 -0.7981 -1.3927 1.6872 C 0 0 0 0 0 0 -1.0403 -2.2859 0.6248 C 0 0 0 0 0 0 0.6727 -0.5651 3.3637 N 0 0 0 0 0 0 -4.4502 -6.8752 1.9197 H 0 0 0 0 0 0 -5.4679 -5.4666 2.1962 H 0 0 0 0 0 0 -4.6103 -5.6315 0.6794 H 0 0 0 0 0 0 -4.2662 -4.5601 4.2718 H 0 0 0 0 0 0 -3.5360 -6.1465 4.2381 H 0 0 0 0 0 0 -1.9927 -3.5147 4.2547 H 0 0 0 0 0 0 -2.2082 -4.5569 5.6415 H 0 0 0 0 0 0 0.0167 -4.8260 4.3720 H 0 0 0 0 0 0 -0.8575 -6.3186 4.6611 H 0 0 0 0 0 0 0.0371 -6.0178 2.2310 H 0 0 0 0 0 0 -2.7865 -5.4691 -0.0453 H 0 0 0 0 0 0 -0.6876 -6.6013 -0.8390 H 0 0 0 0 0 0 1.9642 -3.9185 0.5836 H 0 0 0 0 0 0 2.4049 -2.3386 2.4573 H 0 0 0 0 0 0 -1.5743 -0.7035 1.9859 H 0 0 0 0 0 0 -1.9930 -2.2889 0.1169 H 0 0 0 0 0 0 1.5618 -0.5337 3.8418 H 0 0 0 0 0 0 -0.0154 0.1146 3.6548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC01768657 > 2_S_8_4_1_3 > -7.99644 > 0.000147406 > 1 > 2_S_8_4_1_3 > 10_R_11_9_32 > 2_S_8_4_1_3 > 10_R_11_9_32 > ZINC01768657-423 $$$$ ZINC01770711 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 7.2175 1.0486 -0.4048 C 0 0 0 0 0 0 6.1015 2.0751 -0.1748 C 0 0 0 0 0 0 4.6996 1.4616 -0.2996 C 0 0 0 0 0 0 3.5873 2.4926 -0.0687 C 0 0 0 0 0 0 2.3255 1.8590 -0.1987 O 0 0 0 0 0 0 1.2144 2.5835 -0.0371 C 0 0 0 0 0 0 1.1997 3.7839 0.2281 O 0 0 0 0 0 0 0.1324 1.7381 -0.2122 N 0 0 0 0 0 0 -1.2520 2.0382 -0.1272 C 0 0 0 0 0 0 -1.7701 3.3577 -0.1422 C 0 0 0 0 0 0 -3.1603 3.5763 -0.0664 C 0 0 0 0 0 0 -4.0356 2.4777 0.0180 C 0 0 0 0 0 0 -3.5343 1.1637 0.0282 C 0 0 0 0 0 0 -2.1444 0.9460 -0.0494 C 0 0 0 0 0 0 -5.8037 2.7358 0.1331 S 0 0 0 0 0 0 -6.0694 4.1771 0.2248 O 0 0 0 0 0 0 -6.4873 1.8915 -0.8545 O 0 0 0 0 0 0 -6.1734 2.0927 1.6613 N 0 0 0 0 0 0 7.1649 0.2367 0.3215 H 0 0 0 0 0 0 7.1542 0.6111 -1.4017 H 0 0 0 0 0 0 8.1993 1.5135 -0.3099 H 0 0 0 0 0 0 6.2093 2.8901 -0.8921 H 0 0 0 0 0 0 6.2199 2.5194 0.8145 H 0 0 0 0 0 0 4.5910 0.6480 0.4188 H 0 0 0 0 0 0 4.5805 1.0194 -1.2895 H 0 0 0 0 0 0 3.6678 3.3045 -0.7933 H 0 0 0 0 0 0 3.6782 2.9310 0.9264 H 0 0 0 0 0 0 0.3937 0.7799 -0.3788 H 0 0 0 0 0 0 -1.1249 4.2200 -0.2191 H 0 0 0 0 0 0 -3.5567 4.5812 -0.0773 H 0 0 0 0 0 0 -4.2243 0.3348 0.0925 H 0 0 0 0 0 0 -1.7717 -0.0681 -0.0437 H 0 0 0 0 0 0 -5.8500 2.7446 2.3723 H 0 0 0 0 0 0 -7.1827 1.9766 1.7165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01770711 > -30.8745 > 6.5858e-05 > 1 > ZINC01770711-424 $$$$ ZINC01792186 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4424 1.4959 2.9723 C 0 0 0 0 0 0 -1.6942 1.0353 1.8709 C 0 0 0 0 0 0 -0.7492 1.8855 1.2662 C 0 0 0 0 0 0 -0.5283 3.1814 1.7699 C 0 0 0 0 0 0 -1.2778 3.6395 2.8715 C 0 0 0 0 0 0 -2.2411 2.7988 3.4743 C 0 0 0 0 0 0 -2.9744 3.2070 4.5224 N 0 0 0 0 0 0 -2.8019 4.4020 5.3275 C 0 0 0 0 0 0 -3.9614 4.5095 6.3241 C 0 0 0 0 0 0 -4.0571 3.2885 7.0378 O 0 0 0 0 0 0 0.1951 1.3064 -0.1434 S 0 0 0 0 0 0 0.2248 -0.1629 -0.1093 O 0 0 0 0 0 0 1.4427 2.0807 -0.2151 O 0 0 0 0 0 0 -0.7654 1.7635 -1.5074 N 0 0 0 0 0 0 -1.9931 1.0080 -1.8118 C 0 0 0 0 0 0 -3.2451 1.7753 -1.3471 C 0 0 0 0 0 0 -3.2417 3.0916 -1.8852 O 0 0 0 0 0 0 -2.1195 3.8460 -1.4453 C 0 0 0 0 0 0 -0.8135 3.1784 -1.9152 C 0 0 0 0 0 0 -3.1699 0.8401 3.4283 H 0 0 0 0 0 0 -1.8405 0.0371 1.4853 H 0 0 0 0 0 0 0.2131 3.8160 1.3074 H 0 0 0 0 0 0 -1.1005 4.6367 3.2448 H 0 0 0 0 0 0 -3.4982 2.5109 5.0450 H 0 0 0 0 0 0 -1.8502 4.3430 5.8580 H 0 0 0 0 0 0 -2.7715 5.2893 4.6937 H 0 0 0 0 0 0 -3.7945 5.3364 7.0160 H 0 0 0 0 0 0 -4.9008 4.7035 5.8034 H 0 0 0 0 0 0 -4.7390 3.3691 7.6882 H 0 0 0 0 0 0 -2.0429 0.8525 -2.8899 H 0 0 0 0 0 0 -1.9561 0.0162 -1.3600 H 0 0 0 0 0 0 -3.3048 1.8190 -0.2597 H 0 0 0 0 0 0 -4.1436 1.2597 -1.6870 H 0 0 0 0 0 0 -2.1452 3.9516 -0.3608 H 0 0 0 0 0 0 -2.1906 4.8529 -1.8573 H 0 0 0 0 0 0 0.0556 3.7173 -1.5366 H 0 0 0 0 0 0 -0.7538 3.2252 -3.0029 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC01792186 > -11.9631 > 0.000100535 > 1 > ZINC01792186-425 $$$$ ZINC01812788 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.4828 -2.7537 -0.2351 C 0 0 0 0 0 0 -1.2998 -2.0010 -0.3501 C 0 0 0 0 0 0 -1.3136 -0.6367 0.0074 C 0 0 0 0 0 0 -2.4381 -0.0365 0.4631 N 0 0 0 0 0 0 -3.5657 -0.7627 0.5774 C 0 0 0 0 0 0 -3.6546 -2.1222 0.2211 C 0 0 0 0 0 0 -4.9234 -2.9055 0.3780 C 0 0 0 0 0 0 -4.8899 -4.1039 0.6473 O 0 0 0 0 0 0 -6.0679 -2.2513 0.1404 N 0 0 0 0 0 0 -7.3805 -2.8795 0.2184 C 0 0 0 0 0 0 -8.4963 -1.8697 -0.0876 C 0 0 0 0 0 0 -9.8939 -2.4982 -0.0122 C 0 0 0 0 0 0 -10.8575 -1.5094 -0.3073 O 0 0 0 0 0 0 -0.0684 0.1674 -0.1135 C 0 0 0 0 0 0 0.0506 1.4020 0.1651 N 0 0 0 0 0 0 1.4031 1.7963 -0.0874 O 0 0 0 0 0 0 -2.4889 -3.8020 -0.4988 H 0 0 0 0 0 0 -0.3939 -2.4708 -0.7051 H 0 0 0 0 0 0 -4.4246 -0.2307 0.9603 H 0 0 0 0 0 0 -6.0289 -1.2816 -0.1313 H 0 0 0 0 0 0 -7.4217 -3.7121 -0.4866 H 0 0 0 0 0 0 -7.5176 -3.3017 1.2159 H 0 0 0 0 0 0 -8.4403 -1.0366 0.6149 H 0 0 0 0 0 0 -8.3469 -1.4480 -1.0828 H 0 0 0 0 0 0 -9.9865 -3.3197 -0.7243 H 0 0 0 0 0 0 -10.0816 -2.9029 0.9837 H 0 0 0 0 0 0 -11.7221 -1.8918 -0.2588 H 0 0 0 0 0 0 0.8008 -0.3882 -0.4786 H 0 0 0 0 0 0 1.3913 2.7126 0.1545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 M END > ZINC01812788 > 3.13971 > 9.81545e-05 > 1 > ZINC01812788-426 $$$$ ZINC01820261 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.4271 3.5827 -2.1506 C 0 0 0 0 0 0 -4.3128 4.5810 -1.7839 C 0 0 1 0 0 0 -4.1185 5.6663 -2.8645 C 0 0 0 0 0 0 -4.9211 6.8668 -2.3724 C 0 0 0 0 0 0 -5.0657 6.5832 -0.8920 C 0 0 0 0 0 0 -5.4062 7.4134 -0.0601 O 0 0 0 0 0 0 -4.7195 5.3191 -0.6418 O 0 0 0 0 0 0 -3.0018 3.8448 -1.4533 C 0 0 0 0 0 0 -2.4078 3.1947 -2.3106 O 0 0 0 0 0 0 -2.4621 3.9411 -0.0241 C 0 0 0 0 0 0 -1.2073 3.1910 0.1053 N 0 3 0 0 0 0 -1.2448 1.8852 0.4822 C 0 0 0 0 0 0 -0.0513 1.1482 0.6447 C 0 0 0 0 0 0 1.1843 1.7875 0.4122 C 0 0 0 0 0 0 1.1945 3.1436 0.0105 C 0 0 0 0 0 0 -0.0343 3.8232 -0.1252 C 0 0 0 0 0 0 2.4635 3.9047 -0.2121 C 0 0 0 0 0 0 2.4794 5.1208 -0.0907 O 0 0 0 0 0 0 3.5242 3.2197 -0.6146 N 0 0 0 0 0 0 -5.6097 2.8685 -1.3469 H 0 0 0 0 0 0 -6.3696 4.0946 -2.3495 H 0 0 0 0 0 0 -5.1720 3.0139 -3.0464 H 0 0 0 0 0 0 -3.0705 5.9529 -2.9707 H 0 0 0 0 0 0 -4.4567 5.3344 -3.8472 H 0 0 0 0 0 0 -5.9123 6.9037 -2.8253 H 0 0 0 0 0 0 -4.4157 7.8161 -2.5522 H 0 0 0 0 0 0 -3.1787 3.5310 0.6875 H 0 0 0 0 0 0 -2.2643 4.9787 0.2461 H 0 0 0 0 0 0 -2.2242 1.4582 0.6454 H 0 0 0 0 0 0 -0.0788 0.1085 0.9514 H 0 0 0 0 0 0 2.1082 1.2412 0.5574 H 0 0 0 0 0 0 -0.0939 4.8644 -0.4110 H 0 0 0 0 0 0 3.4929 2.2252 -0.7641 H 0 0 0 0 0 0 4.3737 3.7387 -0.7862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 11 1 M END > ZINC01820261 > 2_S_7_8_3_1 > -45.9527 > 0.000133587 > 1 > 2_S_7_8_3_1 > 2_S_7_8_3_1 > ZINC01820261-427 $$$$ ZINC01820262 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.5543 -6.5769 2.1569 C 0 0 0 0 0 0 -2.0455 -6.3037 1.8974 C 0 0 2 0 0 0 -2.9504 -6.8733 3.0117 C 0 0 0 0 0 0 -4.1554 -7.4666 2.2882 C 0 0 0 0 0 0 -3.6444 -7.6292 0.8707 C 0 0 0 0 0 0 -4.2731 -8.1699 -0.0289 O 0 0 0 0 0 0 -2.4561 -7.0270 0.7473 O 0 0 0 0 0 0 -2.2774 -4.7992 1.6413 C 0 0 0 0 0 0 -2.2933 -3.9891 2.5653 O 0 0 0 0 0 0 -2.4822 -4.3435 0.1942 C 0 0 0 0 0 0 -2.5155 -2.8783 0.1144 N 0 3 0 0 0 0 -3.7089 -2.2312 0.1890 C 0 0 0 0 0 0 -3.7728 -0.8246 0.0833 C 0 0 0 0 0 0 -2.5785 -0.0977 -0.1038 C 0 0 0 0 0 0 -1.3495 -0.7949 -0.1671 C 0 0 0 0 0 0 -1.3581 -2.2017 -0.0621 C 0 0 0 0 0 0 -0.0455 -0.1017 -0.4083 C 0 0 0 0 0 0 0.8879 -0.7084 -0.9132 O 0 0 0 0 0 0 0.0693 1.1489 0.0149 N 0 0 0 0 0 0 -0.2175 -6.0945 3.0761 H 0 0 0 0 0 0 -0.3611 -7.6457 2.2604 H 0 0 0 0 0 0 0.0735 -6.2148 1.3420 H 0 0 0 0 0 0 -2.4367 -7.6648 3.5599 H 0 0 0 0 0 0 -3.2501 -6.1270 3.7491 H 0 0 0 0 0 0 -4.4638 -8.4242 2.7093 H 0 0 0 0 0 0 -5.0095 -6.7895 2.2920 H 0 0 0 0 0 0 -3.4223 -4.7255 -0.2038 H 0 0 0 0 0 0 -1.6705 -4.6990 -0.4409 H 0 0 0 0 0 0 -4.5845 -2.8487 0.3314 H 0 0 0 0 0 0 -4.7243 -0.3073 0.1361 H 0 0 0 0 0 0 -2.6159 0.9793 -0.2118 H 0 0 0 0 0 0 -0.4555 -2.7943 -0.1215 H 0 0 0 0 0 0 0.9578 1.6076 -0.1286 H 0 0 0 0 0 0 -0.6851 1.6279 0.4772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 11 1 M END > ZINC01820262 > 2_R_7_8_3_1 > -46.1634 > 7.45123e-05 > 1 > 2_R_7_8_3_1 > 2_R_7_8_3_1 > ZINC01820262-428 $$$$ ZINC01828869 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.8371 -4.2449 -3.6750 C 0 0 0 0 0 0 -1.6662 -3.7299 -2.8638 C 0 0 0 0 0 0 -1.8644 -2.7347 -1.8855 C 0 0 0 0 0 0 -0.7761 -2.2581 -1.1296 C 0 0 0 0 0 0 0.5176 -2.7764 -1.3434 C 0 0 0 0 0 0 0.7165 -3.7655 -2.3313 C 0 0 0 0 0 0 -0.3720 -4.2419 -3.0863 C 0 0 0 0 0 0 1.5495 -2.3001 -0.6230 N 0 0 0 0 0 0 2.5315 -2.8879 0.1727 C 0 0 0 0 0 0 3.5069 -2.2697 0.7525 N 0 0 0 0 0 0 3.4651 -0.8855 0.4843 O 0 0 0 0 0 0 4.6168 -0.2687 0.8463 C 0 0 0 0 0 0 5.6318 -0.7994 1.3004 O 0 0 0 0 0 0 4.5546 1.2323 0.6170 C 0 0 0 0 0 0 2.4761 -4.3655 0.3688 C 0 0 0 0 0 0 3.6050 -5.2429 0.2705 C 0 0 0 0 0 0 3.2487 -6.4773 0.5071 N 0 0 0 0 0 0 1.8750 -6.4026 0.7815 O 0 0 0 0 0 0 1.4227 -5.0755 0.6999 N 0 0 0 0 0 0 4.9379 -4.9300 -0.0373 N 0 0 0 0 0 0 -2.9508 -3.6584 -4.5869 H 0 0 0 0 0 0 -2.6879 -5.2886 -3.9536 H 0 0 0 0 0 0 -3.7649 -4.1800 -3.1058 H 0 0 0 0 0 0 -2.8525 -2.3356 -1.7076 H 0 0 0 0 0 0 -0.9507 -1.5019 -0.3779 H 0 0 0 0 0 0 1.7020 -4.1678 -2.5176 H 0 0 0 0 0 0 -0.2074 -5.0030 -3.8352 H 0 0 0 0 0 0 1.5214 -1.2954 -0.5538 H 0 0 0 0 0 0 3.7354 1.6671 1.1887 H 0 0 0 0 0 0 5.4864 1.7001 0.9342 H 0 0 0 0 0 0 4.4003 1.4461 -0.4400 H 0 0 0 0 0 0 5.2367 -3.9730 0.1023 H 0 0 0 0 0 0 5.6316 -5.6343 0.1612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01828869 > 18.5838 > 8.56361e-05 > 1 > ZINC01828869-429 $$$$ ZINC01840740 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.3878 -0.2134 -0.0200 C 0 0 0 0 0 0 3.5145 0.9635 -0.0113 N 0 0 0 0 0 0 2.1697 0.7965 -0.0068 C 0 0 0 0 0 0 1.2468 1.7950 0.0012 C 0 0 0 0 0 0 1.7598 3.1925 0.0055 C 0 0 0 0 0 0 1.0422 4.1907 0.0128 O 0 0 0 0 0 0 3.1101 3.2717 0.0006 N 0 0 0 0 0 0 3.4971 4.1982 0.0033 H 0 0 0 0 0 0 4.0053 2.2461 -0.0074 C 0 0 0 0 0 0 5.2076 2.4951 -0.0110 O 0 0 0 0 0 0 -0.0433 1.2612 0.0038 N 0 0 0 0 0 0 0.1712 -0.0499 -0.0029 C 0 0 0 0 0 0 1.4671 -0.3968 -0.0095 N 0 0 0 0 0 0 1.8439 -1.3315 -0.0152 H 0 0 0 0 0 0 -0.8237 -1.0040 -0.0033 N 0 0 0 0 0 0 -0.8160 -2.4562 -0.0099 C 0 0 0 0 0 0 -2.2365 -3.0367 -0.0070 C 0 0 0 0 0 0 -2.2430 -4.5696 -0.0139 C 0 0 0 0 0 0 -3.5886 -5.0132 -0.0107 O 0 0 0 0 0 0 -3.7007 -6.4264 -0.0166 C 0 0 0 0 0 0 4.1989 -0.8187 -0.9069 H 0 0 0 0 0 0 5.4497 0.0386 -0.0230 H 0 0 0 0 0 0 4.2058 -0.8267 0.8629 H 0 0 0 0 0 0 -1.7438 -0.5832 0.0021 H 0 0 0 0 0 0 -0.2739 -2.8009 -0.8915 H 0 0 0 0 0 0 -0.2671 -2.8088 0.8643 H 0 0 0 0 0 0 -2.7792 -2.6845 0.8714 H 0 0 0 0 0 0 -2.7860 -2.6766 -0.8779 H 0 0 0 0 0 0 -1.7265 -4.9446 -0.8991 H 0 0 0 0 0 0 -1.7197 -4.9525 0.8639 H 0 0 0 0 0 0 -3.2396 -6.8560 -0.9070 H 0 0 0 0 0 0 -3.2327 -6.8640 0.8663 H 0 0 0 0 0 0 -4.7531 -6.7103 -0.0138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01840740 > -19.455 > 0.000123018 > 1 > ZINC01840740-430 $$$$ ZINC01856856 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -2.6757 -1.3522 1.7352 C 0 0 0 0 0 0 -1.5905 -2.1334 1.7813 N 0 0 0 0 0 0 -0.4310 -1.6888 1.2554 C 0 0 0 0 0 0 -0.3908 -0.4034 0.6656 C 0 0 0 0 0 0 -1.6177 0.3119 0.6898 C 0 0 0 0 0 0 -2.7971 -0.1259 1.2185 N 0 0 0 0 0 0 -1.3440 1.5221 0.0692 N 0 0 0 0 0 0 -0.0100 1.4513 -0.2785 C 0 0 0 0 0 0 0.6026 0.3441 0.0475 N 0 0 0 0 0 0 -2.2512 2.6344 -0.1851 C 0 0 1 0 0 0 -1.6732 3.4680 -0.5870 H 0 0 0 0 0 0 -3.3760 2.2744 -1.1764 C 0 0 0 0 0 0 -4.5614 3.1670 -0.7854 C 0 0 2 0 0 0 -4.4601 4.1320 -1.2849 H 0 0 0 0 0 0 -4.3992 3.4080 0.7150 C 0 0 1 0 0 0 -2.9531 3.1306 1.0649 C 0 0 2 0 0 0 -2.7600 2.5821 1.9856 H 0 0 0 0 0 0 -3.5105 4.5241 1.2063 C 0 0 0 0 0 0 -5.4859 2.8303 1.6123 C 0 0 0 0 0 0 -6.7015 3.5077 1.3859 O 0 0 0 0 0 0 -5.7981 2.6045 -1.1925 O 0 0 0 0 0 0 0.6338 -2.4920 1.3168 N 0 0 0 0 0 0 -3.5725 -1.7689 2.1741 H 0 0 0 0 0 0 0.5039 2.2552 -0.7875 H 0 0 0 0 0 0 -3.0743 2.4034 -2.2161 H 0 0 0 0 0 0 -3.6616 1.2289 -1.0481 H 0 0 0 0 0 0 -3.1957 5.2769 0.4871 H 0 0 0 0 0 0 -3.6900 4.8962 2.2130 H 0 0 0 0 0 0 -5.6033 1.7650 1.4060 H 0 0 0 0 0 0 -5.2029 2.9307 2.6606 H 0 0 0 0 0 0 -6.8998 3.3562 0.4666 H 0 0 0 0 0 0 -5.7737 2.4529 -2.1265 H 0 0 0 0 0 0 1.5052 -2.1646 0.9270 H 0 0 0 0 0 0 0.5489 -3.3968 1.7502 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC01856856 > 10_S_7_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 35.2431 > 8.15927e-05 > 1 > 10_S_7_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > 10_S_7_16_12_11 > 13_R_21_15_12_14 > 15_R_13_19_16_18 > 16_S_10_15_18_17 > ZINC01856856-431 $$$$ ZINC01858738 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.2978 2.9648 1.0402 C 0 0 0 0 0 0 -3.3042 1.5620 0.9315 C 0 0 0 0 0 0 -2.4520 0.8931 0.0216 C 0 0 0 0 0 0 -1.5499 1.6642 -0.7662 C 0 0 0 0 0 0 -1.5550 3.0731 -0.6549 C 0 0 0 0 0 0 -2.4257 3.7252 0.2419 C 0 0 0 0 0 0 -2.4231 5.0631 0.3417 N 0 0 0 0 0 0 -0.6835 1.1041 -1.6320 N 0 0 0 0 0 0 -2.5048 -0.6156 -0.0446 C 0 0 0 0 0 0 -1.4763 -1.2738 0.1353 O 0 0 0 0 0 0 -3.7023 -1.1919 -0.3013 N 0 0 0 0 0 0 -4.8748 -0.5111 -0.8560 C 0 0 0 0 0 0 -5.6744 -1.5974 -1.5737 C 0 0 0 0 0 0 -5.3695 -2.8546 -0.7716 C 0 0 0 0 0 0 -3.9375 -2.6407 -0.2538 C 0 0 2 0 0 0 -3.2445 -3.1014 -0.9607 H 0 0 0 0 0 0 -3.6939 -3.2479 1.1466 C 0 0 0 0 0 0 -4.5041 -2.6111 2.1188 O 0 0 0 0 0 0 -3.9653 3.4451 1.7408 H 0 0 0 0 0 0 -3.9729 0.9899 1.5587 H 0 0 0 0 0 0 -0.8827 3.6602 -1.2627 H 0 0 0 0 0 0 -3.0321 5.5501 0.9830 H 0 0 0 0 0 0 -1.8070 5.6359 -0.2168 H 0 0 0 0 0 0 -0.4348 0.1373 -1.4517 H 0 0 0 0 0 0 0.0914 1.6637 -1.9561 H 0 0 0 0 0 0 -5.4592 -0.0903 -0.0369 H 0 0 0 0 0 0 -4.6102 0.2982 -1.5391 H 0 0 0 0 0 0 -5.3068 -1.7122 -2.5946 H 0 0 0 0 0 0 -6.7407 -1.3743 -1.6242 H 0 0 0 0 0 0 -5.4712 -3.7660 -1.3614 H 0 0 0 0 0 0 -6.0723 -2.9239 0.0601 H 0 0 0 0 0 0 -3.9225 -4.3144 1.1341 H 0 0 0 0 0 0 -2.6465 -3.1621 1.4388 H 0 0 0 0 0 0 -4.2964 -2.9702 2.9690 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC01858738 > 15_R_11_17_14_16 > 60.6813 > 9.38912e-05 > 1 > 15_R_11_17_14_16 > 15_R_11_17_14_16 > ZINC01858738-432 $$$$ ZINC01861958 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.5824 0.8483 0.1634 C 0 0 0 0 0 0 -0.4335 1.4344 1.1493 C 0 0 1 0 0 0 -1.4059 0.9716 0.9735 H 0 0 0 0 0 0 -0.0133 1.2234 2.6104 C 0 0 1 0 0 0 0.2084 0.1611 2.7446 H 0 0 0 0 0 0 1.1501 2.0088 3.2217 C 0 0 0 0 0 0 0.4596 1.8353 4.5785 C 0 0 2 0 0 0 0.7618 0.8644 4.9802 H 0 0 0 0 0 0 -0.8841 1.6643 3.8207 C 0 0 0 0 0 0 -1.7247 2.9389 3.6503 C 0 0 0 0 0 0 -1.8269 0.5962 4.3791 C 0 0 0 0 0 0 0.6239 2.8975 5.6681 C 0 0 0 0 0 0 2.0139 3.0727 6.0413 N 0 0 0 0 0 0 2.7316 2.4233 7.0261 C 0 0 0 0 0 0 4.0002 3.0162 6.8865 C 0 0 0 0 0 0 4.9845 2.5435 7.7807 C 0 0 0 0 0 0 4.6498 1.5914 8.6730 N 0 0 0 0 0 0 3.3967 1.1187 8.6902 C 0 0 0 0 0 0 2.3610 1.4602 7.9183 N 0 0 0 0 0 0 6.2479 2.9832 7.8039 N 0 0 0 0 0 0 3.9878 3.9580 5.8697 N 0 0 0 0 0 0 2.7852 3.9809 5.3714 N 0 0 0 0 0 0 -0.5470 2.8092 0.8591 O 0 0 0 0 0 0 0.6885 -0.2272 0.3070 H 0 0 0 0 0 0 1.5684 1.2973 0.2856 H 0 0 0 0 0 0 0.2660 1.0102 -0.8677 H 0 0 0 0 0 0 2.1241 1.5251 3.1397 H 0 0 0 0 0 0 1.1972 3.0514 2.9051 H 0 0 0 0 0 0 -2.5186 2.7985 2.9155 H 0 0 0 0 0 0 -2.1978 3.2410 4.5850 H 0 0 0 0 0 0 -1.1263 3.7837 3.3094 H 0 0 0 0 0 0 -1.3154 -0.3542 4.5344 H 0 0 0 0 0 0 -2.2456 0.8927 5.3415 H 0 0 0 0 0 0 -2.6603 0.4043 3.7023 H 0 0 0 0 0 0 0.2331 3.8631 5.3471 H 0 0 0 0 0 0 0.0631 2.6173 6.5605 H 0 0 0 0 0 0 3.1969 0.3573 9.4306 H 0 0 0 0 0 0 6.5564 3.6982 7.1603 H 0 0 0 0 0 0 6.9143 2.6157 8.4646 H 0 0 0 0 0 0 0.2309 3.2388 1.1800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 23 40 1 0 0 0 M END > ZINC01861958 > 2_S_23_4_1_3 > 4_S_2_9_6_5 > 7_R_12_9_6_8 > -15.2909 > 0.00010136 > 1 > 2_S_23_4_1_3 > 4_S_2_9_6_5 > 7_R_12_9_6_8 > 2_S_23_4_1_3 > 4_S_2_9_6_5 > 7_R_12_9_6_8 > ZINC01861958-433 $$$$ ZINC01861975 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.9898 0.2151 2.3867 C 0 0 0 0 0 0 -0.7938 1.4327 1.4445 C 0 0 0 0 0 0 0.0864 0.9506 0.2412 C 0 0 1 0 0 0 0.4785 -0.0415 0.4735 H 0 0 0 0 0 0 -0.8712 0.7735 -0.9541 C 0 0 0 0 0 0 -2.2823 0.9060 -0.3889 C 0 0 0 0 0 0 -2.1501 1.8888 0.7882 C 0 0 1 0 0 0 -3.3678 1.7824 1.7374 C 0 0 0 0 0 0 -2.0844 3.3503 0.2488 C 0 0 0 0 0 0 -3.2386 3.6985 -0.4950 O 0 0 0 0 0 0 1.3262 1.8131 -0.1034 C 0 0 0 0 0 0 2.0352 1.3345 -1.2762 N 0 0 0 0 0 0 2.1110 1.9029 -2.5328 C 0 0 0 0 0 0 2.9294 0.9805 -3.2099 C 0 0 0 0 0 0 3.1916 1.2919 -4.5612 C 0 0 0 0 0 0 2.6566 2.4113 -5.0865 N 0 0 0 0 0 0 1.8933 3.1983 -4.3171 C 0 0 0 0 0 0 1.5567 3.0448 -3.0331 N 0 0 0 0 0 0 3.9470 0.5399 -5.3698 N 0 0 0 0 0 0 3.2997 -0.0530 -2.3637 N 0 0 0 0 0 0 2.7565 0.1764 -1.2028 N 0 0 0 0 0 0 -0.1357 2.5308 2.3176 C 0 0 0 0 0 0 -0.0330 -0.1599 2.7522 H 0 0 0 0 0 0 -1.5766 0.4690 3.2698 H 0 0 0 0 0 0 -1.4866 -0.6180 1.8895 H 0 0 0 0 0 0 -0.7189 1.5591 -1.6952 H 0 0 0 0 0 0 -0.7239 -0.1792 -1.4644 H 0 0 0 0 0 0 -2.9993 1.2285 -1.1448 H 0 0 0 0 0 0 -2.6242 -0.0675 -0.0372 H 0 0 0 0 0 0 -3.5569 0.7608 2.0642 H 0 0 0 0 0 0 -3.2342 2.4005 2.6248 H 0 0 0 0 0 0 -4.2828 2.1144 1.2463 H 0 0 0 0 0 0 -1.9996 4.0601 1.0724 H 0 0 0 0 0 0 -1.2124 3.5019 -0.3869 H 0 0 0 0 0 0 -3.1385 4.5803 -0.8206 H 0 0 0 0 0 0 1.0383 2.8472 -0.2909 H 0 0 0 0 0 0 2.0294 1.8270 0.7296 H 0 0 0 0 0 0 1.4968 4.0788 -4.8021 H 0 0 0 0 0 0 4.0822 0.7907 -6.3365 H 0 0 0 0 0 0 4.3538 -0.3233 -5.0382 H 0 0 0 0 0 0 0.1343 3.4252 1.7581 H 0 0 0 0 0 0 -0.8056 2.8459 3.1184 H 0 0 0 0 0 0 0.7761 2.1662 2.7919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 M END > ZINC01861975 > 3_R_11_2_5_4 > 7_S_9_2_6_8 > 2.44579 > 9.95075e-05 > 1 > 3_R_11_2_5_4 > 7_S_9_2_6_8 > 3_R_11_2_5_4 > 7_S_9_2_6_8 > ZINC01861975-434 $$$$ ZINC01864836 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.5370 6.3782 0.3912 C 0 0 0 0 0 0 2.2473 5.7017 0.1138 N 0 3 0 0 0 0 2.2688 4.3488 0.0231 C 0 0 0 0 0 0 1.1014 3.6045 -0.2416 C 0 0 0 0 0 0 -0.1126 4.2981 -0.4256 C 0 0 0 0 0 0 -0.1179 5.7021 -0.3179 C 0 0 0 0 0 0 1.0828 6.4083 -0.0440 C 0 0 0 0 0 0 1.0479 7.8908 0.0593 C 0 0 0 0 0 0 -0.0032 8.5842 -0.0583 N 0 0 0 0 0 0 0.3627 9.9539 0.1021 O 0 0 0 0 0 0 1.2066 2.1160 -0.3835 C 0 0 0 0 0 0 2.2869 1.6138 -0.6734 O 0 0 0 0 0 0 0.1079 1.4055 -0.1109 N 0 0 0 0 0 0 0.0531 -0.0507 -0.1733 C 0 0 0 0 0 0 -1.3465 -0.5580 0.2023 C 0 0 0 0 0 0 -1.4629 -2.0870 0.1494 C 0 0 0 0 0 0 -2.7784 -2.4417 0.5149 O 0 0 0 0 0 0 3.7667 7.0496 -0.4373 H 0 0 0 0 0 0 3.4508 6.9294 1.3286 H 0 0 0 0 0 0 4.3431 5.6498 0.4856 H 0 0 0 0 0 0 3.2272 3.8641 0.1507 H 0 0 0 0 0 0 -1.0310 3.7737 -0.6612 H 0 0 0 0 0 0 -1.0490 6.2422 -0.4574 H 0 0 0 0 0 0 1.9979 8.3988 0.2486 H 0 0 0 0 0 0 -0.4641 10.4110 -0.0025 H 0 0 0 0 0 0 -0.7347 1.8867 0.1611 H 0 0 0 0 0 0 0.3150 -0.3808 -1.1807 H 0 0 0 0 0 0 0.7996 -0.4726 0.5027 H 0 0 0 0 0 0 -1.6028 -0.2184 1.2072 H 0 0 0 0 0 0 -2.0877 -0.1238 -0.4708 H 0 0 0 0 0 0 -1.2497 -2.4598 -0.8539 H 0 0 0 0 0 0 -0.7549 -2.5563 0.8345 H 0 0 0 0 0 0 -2.8721 -3.3842 0.4822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M CHG 1 2 1 M END > ZINC01864836 > 2.36358 > 6.80149e-05 > 1 > ZINC01864836-435 $$$$ ZINC01866187 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.2926 -0.4224 0.4651 C 0 0 0 0 0 0 -1.0031 -0.9469 0.1876 O 0 0 0 0 0 0 0.0490 -0.0631 0.0582 C 0 0 0 0 0 0 -0.1026 1.3446 0.0645 C 0 0 0 0 0 0 1.0195 2.1866 -0.0697 C 0 0 0 0 0 0 2.3046 1.6258 -0.2104 C 0 0 0 0 0 0 2.4797 0.2211 -0.2191 C 0 0 0 0 0 0 1.3442 -0.6106 -0.0913 C 0 0 0 0 0 0 1.5093 -1.9714 -0.0885 O 0 0 0 0 0 0 1.3351 -2.5527 -1.3686 C 0 0 0 0 0 0 3.7061 -0.3972 -0.3531 O 0 0 0 0 0 0 4.8710 0.4140 -0.3640 C 0 0 0 0 0 0 0.8450 3.6976 -0.0519 C 0 0 0 0 0 0 0.7566 4.2721 1.3531 C 0 0 0 0 0 0 2.0604 4.6032 2.0571 C 0 0 0 0 0 0 3.1682 4.4536 1.5389 O 0 0 0 0 0 0 1.8966 5.0861 3.3043 N 0 0 0 0 0 0 2.7394 5.3096 3.8010 H 0 0 0 0 0 0 0.6486 5.2785 3.8971 C 0 0 0 0 0 0 -0.4671 5.0083 3.2856 N 0 0 0 0 0 0 -0.3848 4.4618 1.9122 N 0 0 0 0 0 0 0.7118 5.7798 5.1728 N 0 0 0 0 0 0 -2.9940 -1.2460 0.5978 H 0 0 0 0 0 0 -2.2961 0.1645 1.3848 H 0 0 0 0 0 0 -2.6583 0.1918 -0.3586 H 0 0 0 0 0 0 -1.0733 1.8028 0.1795 H 0 0 0 0 0 0 3.1477 2.2940 -0.3028 H 0 0 0 0 0 0 0.3267 -2.3839 -1.7488 H 0 0 0 0 0 0 2.0515 -2.1483 -2.0851 H 0 0 0 0 0 0 1.4942 -3.6289 -1.3053 H 0 0 0 0 0 0 4.8900 1.0713 -1.2342 H 0 0 0 0 0 0 4.9499 1.0128 0.5446 H 0 0 0 0 0 0 5.7526 -0.2247 -0.4149 H 0 0 0 0 0 0 1.6638 4.1737 -0.5929 H 0 0 0 0 0 0 -0.0615 3.9581 -0.5991 H 0 0 0 0 0 0 -0.1340 5.9514 5.6977 H 0 0 0 0 0 0 1.5476 5.9885 5.6943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01866187 > 27.0897 > 0.000102732 > 1 > ZINC01866187-436 $$$$ ZINC01866187 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.4600 -0.1972 -0.0207 C 0 0 0 0 0 0 -1.2019 -0.8490 -0.1012 O 0 0 0 0 0 0 -0.0584 -0.0771 -0.0647 C 0 0 0 0 0 0 -0.0648 1.3359 0.0245 C 0 0 0 0 0 0 1.1459 2.0571 0.0587 C 0 0 0 0 0 0 2.3744 1.3689 -0.0041 C 0 0 0 0 0 0 2.4041 -0.0438 -0.0936 C 0 0 0 0 0 0 1.1817 -0.7528 -0.1241 C 0 0 0 0 0 0 1.1994 -2.1215 -0.1959 O 0 0 0 0 0 0 1.1889 -2.6051 -1.5274 C 0 0 0 0 0 0 3.5668 -0.7846 -0.1574 O 0 0 0 0 0 0 4.8084 -0.0990 -0.1062 C 0 0 0 0 0 0 1.1266 3.5779 0.1680 C 0 0 0 0 0 0 1.1360 4.1175 1.5821 C 0 0 0 0 0 0 1.1179 5.6179 1.7837 C 0 0 0 0 0 0 1.0963 6.3516 0.7968 O 0 0 0 0 0 0 1.1267 6.1163 3.0992 N 0 0 0 0 0 0 1.1840 3.2415 4.6403 H 0 0 0 0 0 0 1.1498 5.2621 4.0688 C 0 0 0 0 0 0 1.1661 3.8823 3.8608 N 0 0 0 0 0 0 1.1589 3.3396 2.6266 N 0 0 0 0 0 0 1.1594 5.6851 5.3712 N 0 0 0 0 0 0 -3.2533 -0.9439 -0.0514 H 0 0 0 0 0 0 -2.5638 0.3553 0.9141 H 0 0 0 0 0 0 -2.6127 0.4800 -0.8620 H 0 0 0 0 0 0 -0.9903 1.8881 0.0753 H 0 0 0 0 0 0 3.2856 1.9458 0.0250 H 0 0 0 0 0 0 0.2909 -2.2847 -2.0576 H 0 0 0 0 0 0 2.0637 -2.2602 -2.0805 H 0 0 0 0 0 0 1.2041 -3.6947 -1.5203 H 0 0 0 0 0 0 4.9229 0.5819 -0.9507 H 0 0 0 0 0 0 4.9192 0.4563 0.8260 H 0 0 0 0 0 0 5.6207 -0.8241 -0.1558 H 0 0 0 0 0 0 1.9826 3.9829 -0.3731 H 0 0 0 0 0 0 0.2474 3.9595 -0.3527 H 0 0 0 0 0 0 1.1770 5.1114 6.1976 H 0 0 0 0 0 0 1.1483 6.6744 5.5737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 21 2 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01866187 > 27.0833 > 9.4283e-05 > 1 > ZINC01866187-437 $$$$ ZINC01866187 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.5235 0.3940 -0.6980 C 0 0 0 0 0 0 -1.3683 -0.4108 -0.5195 O 0 0 0 0 0 0 -0.1573 0.2169 -0.3102 C 0 0 0 0 0 0 0.0167 1.6216 -0.3414 C 0 0 0 0 0 0 1.2875 2.1894 -0.1239 C 0 0 0 0 0 0 2.3943 1.3570 0.1337 C 0 0 0 0 0 0 2.2431 -0.0500 0.1731 C 0 0 0 0 0 0 0.9636 -0.6064 -0.0585 C 0 0 0 0 0 0 0.7944 -1.9662 -0.0151 O 0 0 0 0 0 0 1.1206 -2.6062 -1.2363 C 0 0 0 0 0 0 3.2809 -0.9240 0.4252 O 0 0 0 0 0 0 4.5439 -0.3844 0.7843 C 0 0 0 0 0 0 1.4645 3.6976 -0.1492 C 0 0 0 0 0 0 1.5463 4.2902 1.2462 C 0 0 0 0 0 0 0.3981 4.6450 1.9923 C 0 0 0 0 0 0 -0.8605 4.4899 1.4930 O 0 0 0 0 0 0 0.5213 5.1572 3.2318 N 0 0 0 0 0 0 -1.4898 4.7538 2.1461 H 0 0 0 0 0 0 1.7757 5.2929 3.6565 C 0 0 0 0 0 0 2.8979 4.9796 3.0053 N 0 0 0 0 0 0 2.7849 4.4655 1.7708 N 0 0 0 0 0 0 1.9329 5.8006 4.9035 N 0 0 0 0 0 0 -3.3953 -0.2503 -0.8112 H 0 0 0 0 0 0 -2.6992 1.0373 0.1653 H 0 0 0 0 0 0 -2.4474 1.0060 -1.5976 H 0 0 0 0 0 0 -0.8153 2.2839 -0.5254 H 0 0 0 0 0 0 3.3523 1.8233 0.3076 H 0 0 0 0 0 0 0.5045 -2.2292 -2.0540 H 0 0 0 0 0 0 2.1705 -2.4637 -1.4951 H 0 0 0 0 0 0 0.9401 -3.6771 -1.1462 H 0 0 0 0 0 0 4.9757 0.1958 -0.0321 H 0 0 0 0 0 0 4.4729 0.2407 1.6757 H 0 0 0 0 0 0 5.2318 -1.1995 1.0081 H 0 0 0 0 0 0 2.3703 3.9450 -0.7041 H 0 0 0 0 0 0 0.6418 4.1645 -0.6918 H 0 0 0 0 0 0 2.8424 5.6687 5.3137 H 0 0 0 0 0 0 1.1276 5.7702 5.5039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 17 19 2 0 0 0 19 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01866187 > -18.1429 > 0.000106712 > 1 > ZINC01866187-438 $$$$ ZINC01873304 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.7732 -2.5637 0.2609 C 0 0 0 0 0 0 -4.3850 -2.0003 0.5228 C 0 0 0 0 0 0 -3.3003 -2.8008 0.5494 C 0 0 0 0 0 0 -1.8912 -2.4055 0.7309 C 0 0 0 0 0 0 -1.3631 -1.2077 0.1726 C 0 0 0 0 0 0 -0.0153 -0.8368 0.3821 C 0 0 0 0 0 0 0.7840 -1.6882 1.1591 C 0 0 0 0 0 0 0.2829 -2.8519 1.7021 C 0 0 0 0 0 0 -1.0517 -3.2412 1.5072 C 0 0 0 0 0 0 1.2587 -3.4839 2.4023 O 0 0 0 0 0 0 2.4014 -2.6755 2.2830 C 0 0 0 0 0 0 2.0905 -1.5525 1.4985 O 0 0 0 0 0 0 -4.3130 -0.6326 0.7409 N 0 0 0 0 0 0 -5.4498 0.1969 0.7951 N 0 0 0 0 0 0 -5.3192 1.4643 1.3894 C 0 0 0 0 0 0 -6.4002 2.2795 1.8137 C 0 0 0 0 0 0 -5.9528 3.3874 2.3392 N 0 0 0 0 0 0 -4.5527 3.2840 2.2319 O 0 0 0 0 0 0 -4.1824 2.0686 1.6253 N 0 0 0 0 0 0 -7.7621 1.9785 1.6917 N 0 0 0 0 0 0 -6.2983 -1.9853 -0.4999 H 0 0 0 0 0 0 -5.7175 -3.5908 -0.1015 H 0 0 0 0 0 0 -6.3632 -2.5658 1.1777 H 0 0 0 0 0 0 -3.4531 -3.8596 0.3947 H 0 0 0 0 0 0 -1.9831 -0.5746 -0.4454 H 0 0 0 0 0 0 0.3911 0.0681 -0.0446 H 0 0 0 0 0 0 -1.4222 -4.1538 1.9499 H 0 0 0 0 0 0 2.7253 -2.3516 3.2728 H 0 0 0 0 0 0 3.2031 -3.2426 1.8086 H 0 0 0 0 0 0 -3.4192 -0.2206 0.9964 H 0 0 0 0 0 0 -6.3506 -0.2427 0.9126 H 0 0 0 0 0 0 -8.0362 1.3293 0.9720 H 0 0 0 0 0 0 -8.4031 2.7390 1.8582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01873304 > 22.3001 > 9.72509e-05 > 1 > ZINC01873304-439 $$$$ ZINC01882678 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.3765 5.9561 1.3692 C 0 0 0 0 0 0 2.4584 5.3389 -0.0329 C 0 0 0 0 0 0 2.3434 3.8795 0.0027 N 0 0 0 0 0 0 3.6461 3.2127 0.0567 C 0 0 0 0 0 0 4.1568 2.8352 -1.3398 C 0 0 0 0 0 0 1.1528 3.2141 -0.0127 C 0 0 0 0 0 0 1.1005 1.8043 -0.1409 C 0 0 0 0 0 0 -0.1284 1.1162 -0.1575 C 0 0 0 0 0 0 -1.3471 1.8153 -0.0451 C 0 0 0 0 0 0 -1.3074 3.2200 0.0837 C 0 0 0 0 0 0 -0.0777 3.9067 0.0989 C 0 0 0 0 0 0 -2.6268 1.0735 -0.0641 C 0 0 0 0 0 0 -3.7728 1.6096 0.0304 N 0 0 0 0 0 0 -4.9155 0.8083 0.0005 N 0 0 0 0 0 0 -6.1638 1.2970 0.0947 C 0 0 0 0 0 0 -7.0861 0.3550 0.0432 N 0 0 0 0 0 0 -6.3433 -0.7995 -0.0931 N 0 0 0 0 0 0 -5.0659 -0.5413 -0.1190 N 0 0 0 0 0 0 -6.4057 2.6516 0.2301 N 0 0 0 0 0 0 2.4630 7.0415 1.3189 H 0 0 0 0 0 0 1.4324 5.7215 1.8603 H 0 0 0 0 0 0 3.1809 5.5900 2.0075 H 0 0 0 0 0 0 3.4056 5.6234 -0.4942 H 0 0 0 0 0 0 1.6946 5.7641 -0.6846 H 0 0 0 0 0 0 4.3751 3.8656 0.5398 H 0 0 0 0 0 0 3.5957 2.3323 0.6980 H 0 0 0 0 0 0 5.1257 2.3400 -1.2757 H 0 0 0 0 0 0 3.4725 2.1592 -1.8521 H 0 0 0 0 0 0 4.2785 3.7191 -1.9660 H 0 0 0 0 0 0 2.0004 1.2181 -0.2378 H 0 0 0 0 0 0 -0.1240 0.0405 -0.2593 H 0 0 0 0 0 0 -2.2236 3.7853 0.1736 H 0 0 0 0 0 0 -0.1085 4.9791 0.2070 H 0 0 0 0 0 0 -2.5302 -0.0114 -0.1686 H 0 0 0 0 0 0 -5.6349 3.2995 0.2605 H 0 0 0 0 0 0 -7.3467 3.0021 0.2997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC01882678 > -14.6953 > 0.000100274 > 1 > ZINC01882678-440 $$$$ ZINC01890749 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -6.2997 -0.4204 -0.2742 C 0 0 0 0 0 0 -4.8801 0.1000 -0.1846 C 0 0 0 0 0 0 -3.8974 -0.6383 0.5050 C 0 0 0 0 0 0 -2.5779 -0.1541 0.5892 C 0 0 0 0 0 0 -2.2271 1.0702 -0.0191 C 0 0 0 0 0 0 -3.2149 1.8112 -0.6997 C 0 0 0 0 0 0 -4.5351 1.3280 -0.7845 C 0 0 0 0 0 0 -0.9775 1.5637 0.0615 N 0 0 0 0 0 0 0.2656 1.0542 -0.0374 C 0 0 0 0 0 0 1.3867 1.9222 0.0648 C 0 0 0 0 0 0 2.6500 1.4740 -0.0986 N 0 0 0 0 0 0 2.7918 0.1479 -0.3379 C 0 0 0 0 0 0 1.6848 -0.7163 -0.4173 C 0 0 0 0 0 0 0.4153 -0.2681 -0.2691 N 0 0 0 0 0 0 2.0841 -1.9666 -0.6524 N 0 0 0 0 0 0 3.4859 -1.8503 -0.7192 O 0 0 0 0 0 0 3.9266 -0.5273 -0.5227 N 0 0 0 0 0 0 1.2105 3.2280 0.3337 N 0 0 0 0 0 0 2.2430 4.1827 0.6884 C 0 0 0 0 0 0 1.5897 5.5410 0.9618 C 0 0 0 0 0 0 0.5006 5.3389 1.8495 O 0 0 0 0 0 0 -6.8840 -0.0674 0.5758 H 0 0 0 0 0 0 -6.7833 -0.0794 -1.1900 H 0 0 0 0 0 0 -6.3148 -1.5107 -0.2729 H 0 0 0 0 0 0 -4.1479 -1.5786 0.9738 H 0 0 0 0 0 0 -1.8380 -0.7302 1.1251 H 0 0 0 0 0 0 -2.9708 2.7526 -1.1691 H 0 0 0 0 0 0 -5.2800 1.9048 -1.3127 H 0 0 0 0 0 0 -0.9340 2.5634 -0.0664 H 0 0 0 0 0 0 0.3587 3.4607 0.8343 H 0 0 0 0 0 0 2.7656 3.8281 1.5785 H 0 0 0 0 0 0 2.9813 4.2614 -0.1114 H 0 0 0 0 0 0 2.3129 6.2321 1.3979 H 0 0 0 0 0 0 1.2265 5.9887 0.0352 H 0 0 0 0 0 0 0.1591 6.1831 2.1071 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01890749 > -1.21441 > 8.85325e-05 > 1 > ZINC01890749-441 $$$$ ZINC01958458 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.1900 -0.8640 0.0089 C 0 0 0 0 0 0 -0.0246 0.0140 0.0022 N 0 0 0 0 0 0 1.2984 -0.4421 -0.0130 C 0 0 0 0 0 0 1.8264 -1.7425 -0.0249 C 0 0 0 0 0 0 3.2362 -1.8659 -0.0393 C 0 0 0 0 0 0 4.0828 -0.7186 -0.0416 C 0 0 0 0 0 0 3.5089 0.5787 -0.0293 C 0 0 0 0 0 0 2.1073 0.6730 -0.0151 C 0 0 0 0 0 0 1.2616 1.7884 -0.0011 N 0 0 0 0 0 0 -0.0255 1.3678 0.0092 C 0 0 0 0 0 0 -1.0205 2.0893 0.0226 O 0 0 0 0 0 0 1.7326 3.1695 0.0015 C 0 0 0 0 0 0 5.5555 -0.8539 -0.0566 C 0 0 0 0 0 0 6.1774 -1.9593 -0.0682 N 0 0 0 0 0 0 7.5737 -1.9659 -0.0820 N 0 0 0 0 0 0 8.3086 -3.0910 -0.0944 C 0 0 0 0 0 0 9.6061 -2.8528 -0.1061 N 0 0 0 0 0 0 9.6689 -1.4748 -0.1004 N 0 0 0 0 0 0 8.4778 -0.9458 -0.0862 N 0 0 0 0 0 0 7.7219 -4.3430 -0.0944 N 0 0 0 0 0 0 -2.1215 -0.2951 0.0208 H 0 0 0 0 0 0 -1.1943 -1.4954 -0.8796 H 0 0 0 0 0 0 -1.1773 -1.5044 0.8908 H 0 0 0 0 0 0 1.1849 -2.6120 -0.0232 H 0 0 0 0 0 0 3.6693 -2.8563 -0.0486 H 0 0 0 0 0 0 4.1211 1.4694 -0.0306 H 0 0 0 0 0 0 0.9015 3.8771 0.0134 H 0 0 0 0 0 0 2.3464 3.3598 0.8819 H 0 0 0 0 0 0 2.3289 3.3691 -0.8888 H 0 0 0 0 0 0 6.1067 0.0914 -0.0573 H 0 0 0 0 0 0 6.7186 -4.4307 -0.0849 H 0 0 0 0 0 0 8.2881 -5.1755 -0.1038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01958458 > 22.9056 > 0.000163455 > 1 > ZINC01958458-442 $$$$ ZINC02001574 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.6779 -4.7237 0.5066 C 0 0 0 0 0 0 -4.0488 -3.3284 0.5862 C 0 0 0 0 0 0 -2.5229 -3.3642 0.4242 C 0 0 0 0 0 0 -1.9507 -2.0334 0.4991 N 0 0 0 0 0 0 -0.6647 -1.6972 0.3103 C 0 0 0 0 0 0 0.4240 -2.5818 0.1579 C 0 0 0 0 0 0 1.6963 -2.0420 -0.1508 C 0 0 0 0 0 0 1.8435 -0.6477 -0.3335 C 0 0 0 0 0 0 0.7189 0.1889 -0.1779 C 0 0 0 0 0 0 0.7695 1.6846 -0.4347 C 0 0 0 0 0 0 1.8691 2.2346 -0.4912 O 0 0 0 0 0 0 -0.3685 2.3840 -0.6399 N 0 0 0 0 0 0 -1.6920 1.9030 -0.6558 C 0 0 0 0 0 0 -3.3812 0.9212 0.1318 N 0 0 0 0 0 0 -3.2751 0.6132 -1.1644 N 0 0 0 0 0 0 -2.1955 1.2126 -1.6868 N 0 0 0 0 0 0 -4.2966 -5.3782 1.2910 H 0 0 0 0 0 0 -5.7609 -4.6659 0.6231 H 0 0 0 0 0 0 -4.4761 -5.1958 -0.4556 H 0 0 0 0 0 0 -4.3113 -2.8717 1.5421 H 0 0 0 0 0 0 -4.4888 -2.6940 -0.1863 H 0 0 0 0 0 0 -2.2618 -3.8062 -0.5383 H 0 0 0 0 0 0 -2.0787 -3.9865 1.2018 H 0 0 0 0 0 0 -2.6050 -1.2579 0.3692 H 0 0 0 0 0 0 0.2936 -3.6494 0.2507 H 0 0 0 0 0 0 2.5476 -2.6939 -0.2792 H 0 0 0 0 0 0 2.7936 -0.2084 -0.6109 H 0 0 0 0 0 0 -0.2675 3.3690 -0.8042 H 0 0 0 0 0 0 -0.4299 -0.3953 0.1973 N 0 3 0 0 0 0 -1.2382 0.2591 0.2601 H 0 0 0 0 0 0 -2.3748 1.7300 0.4858 N 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 29 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 16 2 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 29 30 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02001574 > -89.1132 > 8.00746e-05 > 1 > ZINC02001574-443 $$$$ ZINC02010423 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.7331 0.7202 -4.5404 C 0 0 0 0 0 0 -1.6931 -0.2298 -4.3611 O 0 0 0 0 0 0 -0.4206 0.3112 -4.5064 C 0 0 0 0 0 0 -0.1215 1.2357 -3.5111 O 0 0 0 0 0 0 -0.0332 0.6676 -2.2128 C 0 0 0 0 0 0 0.2944 1.7822 -1.2137 C 0 0 0 0 0 0 0.4135 1.2679 0.2240 C 0 0 0 0 0 0 0.7122 2.3669 1.0713 O 0 0 0 0 0 0 0.8804 1.9645 2.3789 N 0 0 0 0 0 0 2.0510 1.8661 3.0365 C 0 0 0 0 0 0 1.9931 1.4656 4.3081 N 0 0 0 0 0 0 0.6257 1.3038 4.4815 C 0 0 0 0 0 0 -0.0994 1.6096 3.2972 C 0 0 0 0 0 0 -1.4493 1.5440 3.1245 N 0 0 0 0 0 0 -2.0351 1.1481 4.2432 C 0 0 0 0 0 0 -1.5063 0.8372 5.4196 N 0 0 0 0 0 0 -0.1641 0.9024 5.5792 C 0 0 0 0 0 0 -3.3818 1.0387 4.1789 N 0 0 0 0 0 0 -2.7010 1.1620 -5.5371 H 0 0 0 0 0 0 -3.6993 0.2298 -4.4227 H 0 0 0 0 0 0 -2.6744 1.5210 -3.8019 H 0 0 0 0 0 0 -0.3361 0.8030 -5.4774 H 0 0 0 0 0 0 0.3092 -0.5005 -4.4904 H 0 0 0 0 0 0 0.7431 -0.0989 -2.1892 H 0 0 0 0 0 0 -0.9765 0.1906 -1.9413 H 0 0 0 0 0 0 -0.4815 2.5471 -1.2600 H 0 0 0 0 0 0 1.2254 2.2692 -1.5048 H 0 0 0 0 0 0 -0.5243 0.7975 0.5267 H 0 0 0 0 0 0 1.1991 0.5127 0.2869 H 0 0 0 0 0 0 2.9899 2.1008 2.5552 H 0 0 0 0 0 0 0.2608 0.6435 6.5371 H 0 0 0 0 0 0 -3.8783 0.9494 5.0504 H 0 0 0 0 0 0 -3.8458 1.4705 3.3966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02010423 > -79.8402 > 0.000101267 > 1 > ZINC02010423-444 $$$$ ZINC02023938 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.3763 -3.6178 -3.3811 C 0 0 0 0 0 0 -1.3938 -2.5463 -2.4672 C 0 0 0 0 0 0 -1.4079 -2.8217 -1.0873 C 0 0 0 0 0 0 -1.4038 -4.1572 -0.5932 C 0 0 0 0 0 0 -1.3857 -5.2163 -1.5274 C 0 0 0 0 0 0 -1.3734 -4.9476 -2.9119 C 0 0 0 0 0 0 -1.3563 -5.9556 -3.7905 N 0 0 0 0 0 0 -1.4109 -4.1806 0.7881 N 0 0 0 0 0 0 -1.4286 -2.8843 1.0965 C 0 0 0 0 0 0 -1.4218 -2.0215 0.0487 N 0 0 0 0 0 0 -1.4322 -0.5675 0.0750 C 0 0 0 0 0 0 -0.0096 0.0065 -0.0023 C 0 0 0 0 0 0 0.0055 1.5406 0.0302 C 0 0 0 0 0 0 1.4228 2.1173 -0.0646 C 0 0 0 0 0 0 1.3470 3.5251 -0.0150 O 0 0 0 0 0 0 -1.4596 -2.4140 2.5189 C 0 0 0 0 0 0 -2.7193 -1.8945 2.8980 O 0 0 0 0 0 0 -1.3646 -3.4084 -4.4418 H 0 0 0 0 0 0 -1.3967 -1.5271 -2.8185 H 0 0 0 0 0 0 -1.3801 -6.2251 -1.1493 H 0 0 0 0 0 0 -1.4427 -5.7884 -4.7828 H 0 0 0 0 0 0 -1.4557 -6.9169 -3.4974 H 0 0 0 0 0 0 -1.9425 -0.2217 0.9742 H 0 0 0 0 0 0 -2.0310 -0.2129 -0.7649 H 0 0 0 0 0 0 0.4725 -0.3414 -0.9172 H 0 0 0 0 0 0 0.5868 -0.3786 0.8255 H 0 0 0 0 0 0 -0.5981 1.9288 -0.7916 H 0 0 0 0 0 0 -0.4674 1.8898 0.9494 H 0 0 0 0 0 0 2.0426 1.7584 0.7586 H 0 0 0 0 0 0 1.9023 1.8117 -0.9959 H 0 0 0 0 0 0 2.2185 3.8858 -0.0896 H 0 0 0 0 0 0 -1.2124 -3.2514 3.1731 H 0 0 0 0 0 0 -0.6881 -1.6583 2.6687 H 0 0 0 0 0 0 -2.7243 -1.7803 3.8346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 M END > ZINC02023938 > -1.66395 > 0.000131622 > 1 > ZINC02023938-445 $$$$ ZINC02024944 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.2346 -3.3771 -0.2936 C 0 0 0 0 0 0 -1.1711 -2.2456 0.0171 C 0 0 0 0 0 0 -0.9823 -0.8857 0.0960 C 0 0 0 0 0 0 -2.2106 -0.2966 0.4097 N 0 0 0 0 0 0 -3.1117 -1.2118 0.5421 N 0 0 0 0 0 0 -2.5220 -2.4078 0.3071 N 0 0 0 0 0 0 -3.2816 -3.6031 0.3998 C 0 0 0 0 0 0 -4.6658 -3.7108 0.0487 C 0 0 0 0 0 0 -5.0905 -4.9304 0.2442 N 0 0 0 0 0 0 -3.9695 -5.6247 0.7255 O 0 0 0 0 0 0 -2.8551 -4.7740 0.8102 N 0 0 0 0 0 0 -5.5264 -2.7257 -0.4597 N 0 0 0 0 0 0 0.2692 -0.1458 -0.1026 C 0 0 0 0 0 0 1.3604 -0.6603 -0.3571 O 0 0 0 0 0 0 0.1104 1.1851 0.0208 O 0 0 0 0 0 0 1.2254 2.0397 -0.1404 C 0 0 0 0 0 0 0.8203 3.4818 0.0739 C 0 0 0 0 0 0 1.3375 4.2824 1.0184 C 0 0 0 0 0 0 0.1429 -3.8291 0.6240 H 0 0 0 0 0 0 -0.7290 -4.1555 -0.8748 H 0 0 0 0 0 0 0.6219 -3.0448 -0.8791 H 0 0 0 0 0 0 -5.2288 -1.7671 -0.5742 H 0 0 0 0 0 0 -6.4977 -2.9371 -0.6307 H 0 0 0 0 0 0 2.0094 1.7684 0.5685 H 0 0 0 0 0 0 1.6355 1.9305 -1.1454 H 0 0 0 0 0 0 0.0601 3.8650 -0.5917 H 0 0 0 0 0 0 2.0971 3.9297 1.7013 H 0 0 0 0 0 0 1.0054 5.3052 1.1231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC02024944 > 27.9138 > 0.000103594 > 1 > ZINC02024944-446 $$$$ ZINC02027522 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4204 4.0218 -0.6336 C 0 0 0 0 0 0 2.0038 4.3517 -0.2040 C 0 0 0 0 0 0 1.0113 3.5472 0.2038 C 0 0 0 0 0 0 -0.1793 4.3742 0.4140 C 0 0 0 0 0 0 -1.3013 4.0413 0.7963 O 0 0 0 0 0 0 0.2018 5.6356 0.0925 N 0 0 0 0 0 0 1.5396 5.6335 -0.2556 N 0 0 0 0 0 0 1.9251 6.3616 -0.8407 H 0 0 0 0 0 0 -0.5543 6.8435 0.1327 C 0 0 0 0 0 0 0.0940 8.0673 0.4166 C 0 0 0 0 0 0 -0.6336 9.2738 0.4426 C 0 0 0 0 0 0 -2.0228 9.2866 0.1799 C 0 0 0 0 0 0 -2.6676 8.0626 -0.1101 C 0 0 0 0 0 0 -1.9426 6.8547 -0.1359 C 0 0 0 0 0 0 -2.7838 10.5533 0.2067 N 0 3 0 0 0 0 -3.9861 10.5126 -0.0332 O 0 0 0 0 0 0 -2.1750 11.5874 0.4630 O 0 5 0 0 0 0 1.1071 2.0785 0.3715 C 0 0 0 0 0 0 0.1591 1.3153 0.7321 N 0 0 0 0 0 0 0.4508 -0.1041 0.8251 C 0 0 0 0 0 0 -0.8194 -0.8510 1.2541 C 0 0 0 0 0 0 -1.8617 -0.4055 0.4183 O 0 0 0 0 0 0 3.4129 3.3235 -1.4714 H 0 0 0 0 0 0 3.9614 4.9166 -0.9430 H 0 0 0 0 0 0 3.9697 3.5641 0.1900 H 0 0 0 0 0 0 1.1511 8.0913 0.6370 H 0 0 0 0 0 0 -0.1205 10.1972 0.6708 H 0 0 0 0 0 0 -3.7288 8.0453 -0.3146 H 0 0 0 0 0 0 -2.4676 5.9382 -0.3662 H 0 0 0 0 0 0 2.1004 1.6769 0.1504 H 0 0 0 0 0 0 0.7851 -0.4919 -0.1404 H 0 0 0 0 0 0 1.2501 -0.2997 1.5437 H 0 0 0 0 0 0 -0.6995 -1.9321 1.1754 H 0 0 0 0 0 0 -1.0688 -0.6175 2.2903 H 0 0 0 0 0 0 -1.7122 0.5338 0.3443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02027522 > 56.9198 > 0.000143072 > 1 > ZINC02027522-447 $$$$ ZINC02031266 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -5.4298 2.1587 6.9143 C 0 0 0 0 0 0 -4.1346 2.3982 6.3905 O 0 0 0 0 0 0 -3.8805 2.0759 5.1202 C 0 0 0 0 0 0 -4.7038 1.5842 4.3508 O 0 0 0 0 0 0 -2.5618 2.4053 4.8587 N 0 0 0 0 0 0 -1.8340 2.2614 3.6491 C 0 0 0 0 0 0 -2.2647 1.4533 2.5674 C 0 0 0 0 0 0 -1.4799 1.3502 1.4016 C 0 0 0 0 0 0 -0.2609 2.0480 1.3144 C 0 0 0 0 0 0 0.1786 2.8505 2.3834 C 0 0 0 0 0 0 -0.6050 2.9504 3.5502 C 0 0 0 0 0 0 0.7226 1.9469 -0.1821 S 0 0 0 0 0 0 1.1768 0.5596 -0.3422 O 0 0 0 0 0 0 1.6751 3.0669 -0.2027 O 0 0 0 0 0 0 -0.4160 2.2368 -1.4239 N 0 0 2 0 0 0 -1.0181 3.5596 -1.5255 C 0 0 0 0 0 0 -2.3776 3.4012 -2.2084 C 0 0 0 0 0 0 -3.1145 2.4285 -1.4856 O 0 0 0 0 0 0 -6.1833 2.7166 6.3566 H 0 0 0 0 0 0 -5.6775 1.0974 6.8665 H 0 0 0 0 0 0 -5.4742 2.4731 7.9568 H 0 0 0 0 0 0 -2.0939 2.8419 5.6364 H 0 0 0 0 0 0 -3.1893 0.8974 2.6065 H 0 0 0 0 0 0 -1.8096 0.7389 0.5750 H 0 0 0 0 0 0 1.1149 3.3832 2.3010 H 0 0 0 0 0 0 -0.2546 3.5675 4.3648 H 0 0 0 0 0 0 -1.1541 1.5315 -1.3995 H 0 0 0 0 0 0 -1.1430 3.9899 -0.5307 H 0 0 0 0 0 0 -0.3556 4.2219 -2.0847 H 0 0 0 0 0 0 -2.9152 4.3508 -2.2165 H 0 0 0 0 0 0 -2.2585 3.0823 -3.2456 H 0 0 0 0 0 0 -3.9842 2.3690 -1.8559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC02031266 > -36.027 > 8.34782e-05 > 1 > 15_S_12_16_27 > 15_S_12_16_27 > ZINC02031266-448 $$$$ ZINC02031951 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.6567 0.5657 -0.8220 C 0 0 0 0 0 0 -3.6594 -0.5798 -0.6293 C 0 0 0 0 0 0 -2.3533 -0.0443 -0.5133 O 0 0 0 0 0 0 -1.3018 -0.8786 -0.3303 C 0 0 0 0 0 0 -1.4291 -2.1040 -0.2544 O 0 0 0 0 0 0 0.0079 -0.1496 -0.2273 C 0 0 0 0 0 0 1.2681 -0.8079 -0.3520 C 0 0 0 0 0 0 2.4299 -0.0889 -0.1991 N 0 3 0 0 0 0 2.3560 1.2590 0.0398 C 0 0 0 0 0 0 1.0900 1.8766 0.1424 C 0 0 0 0 0 0 -0.0608 1.1806 0.0191 N 0 0 0 0 0 0 0.9984 3.3301 0.3937 C 0 0 0 0 0 0 2.1062 4.0945 0.4260 C 0 0 0 0 0 0 3.5115 3.5763 0.1820 C 0 0 0 0 0 0 3.6513 2.0388 0.2346 C 0 0 0 0 0 0 -0.2859 3.8112 0.6085 N 0 0 0 0 0 0 -0.4495 5.1061 1.1375 O 0 0 0 0 0 0 3.5768 -0.6870 -0.2630 O 0 5 0 0 0 0 1.4504 -2.1132 -0.6157 N 0 0 0 0 0 0 -5.6731 0.1832 -0.9155 H 0 0 0 0 0 0 -4.6340 1.2518 0.0250 H 0 0 0 0 0 0 -4.4294 1.1356 -1.7232 H 0 0 0 0 0 0 -3.7048 -1.2655 -1.4768 H 0 0 0 0 0 0 -3.9081 -1.1487 0.2679 H 0 0 0 0 0 0 2.0248 5.1566 0.6068 H 0 0 0 0 0 0 4.2057 4.0396 0.8839 H 0 0 0 0 0 0 3.7994 3.9271 -0.8097 H 0 0 0 0 0 0 4.0420 1.7468 1.2098 H 0 0 0 0 0 0 4.3922 1.7119 -0.4962 H 0 0 0 0 0 0 -1.0457 3.1647 0.8015 H 0 0 0 0 0 0 -0.6983 5.6596 0.4097 H 0 0 0 0 0 0 0.7365 -2.7845 -0.3713 H 0 0 0 0 0 0 2.4217 -2.3850 -0.4929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M CHG 2 8 1 18 -1 M END > ZINC02031951 > 40.3131 > 8.19781e-05 > 1 > ZINC02031951-449 $$$$ ZINC02082053 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.5705 1.7507 -0.0874 C 0 0 0 0 0 0 -4.8689 1.2092 -0.0072 C 0 0 0 0 0 0 -5.0605 -0.1727 -0.1837 C 0 0 0 0 0 0 -3.9647 -1.0197 -0.4316 C 0 0 0 0 0 0 -2.6661 -0.4775 -0.5097 C 0 0 0 0 0 0 -2.4598 0.9165 -0.3473 C 0 0 0 0 0 0 -1.1826 1.5403 -0.3982 N 0 0 0 0 0 0 -0.0169 1.0734 -0.8799 C 0 0 0 0 0 0 0.1239 -0.0311 -1.3997 O 0 0 0 0 0 0 1.1824 2.0347 -0.7673 C 0 0 2 0 0 0 0.8341 2.9849 -0.3604 H 0 0 0 0 0 0 1.9086 2.2770 -2.1145 C 0 0 0 0 0 0 3.3732 1.9158 -1.7977 C 0 0 1 0 0 0 3.9817 1.7377 -2.6855 H 0 0 0 0 0 0 3.9665 2.9651 -0.8381 C 0 0 0 0 0 0 3.2697 2.6383 0.4976 C 0 0 0 0 0 0 2.3321 1.4776 0.1111 C 0 0 2 0 0 0 1.9940 0.8856 0.9632 H 0 0 0 0 0 0 3.2071 0.7122 -0.8810 C 0 0 0 0 0 0 -6.7164 -0.8435 -0.0642 S 0 0 0 0 0 0 -7.6437 -0.0008 -0.8294 O 0 0 0 0 0 0 -6.6571 -2.2971 -0.2636 O 0 0 0 0 0 0 -7.0904 -0.6114 1.5762 N 0 0 0 0 0 0 -3.4407 2.8148 0.0464 H 0 0 0 0 0 0 -5.7244 1.8405 0.1857 H 0 0 0 0 0 0 -4.1219 -2.0807 -0.5613 H 0 0 0 0 0 0 -1.8457 -1.1557 -0.6907 H 0 0 0 0 0 0 -1.1474 2.4881 -0.0609 H 0 0 0 0 0 0 1.5255 1.6321 -2.9080 H 0 0 0 0 0 0 1.8058 3.3066 -2.4579 H 0 0 0 0 0 0 5.0469 2.8433 -0.7470 H 0 0 0 0 0 0 3.7738 3.9854 -1.1721 H 0 0 0 0 0 0 2.7359 3.4939 0.9128 H 0 0 0 0 0 0 4.0004 2.3131 1.2397 H 0 0 0 0 0 0 4.1471 0.3614 -0.4509 H 0 0 0 0 0 0 2.7059 -0.1309 -1.3594 H 0 0 0 0 0 0 -8.0947 -0.7315 1.6878 H 0 0 0 0 0 0 -6.5863 -1.3057 2.1228 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC02082053 > 10_R_8_17_12_11 > 13_S_12_19_15_14 > 17_R_10_19_16_18 > 28.6404 > 0.000113642 > 1 > 10_R_8_17_12_11 > 13_S_12_19_15_14 > 17_R_10_19_16_18 > 10_R_8_17_12_11 > 13_S_12_19_15_14 > 17_R_10_19_16_18 > ZINC02082053-450 $$$$ ZINC02123195 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.9217 0.8461 1.6927 C 0 0 0 0 0 0 -0.6152 1.5790 1.3335 C 0 0 1 0 0 0 0.1018 1.2506 2.0877 H 0 0 0 0 0 0 -0.0364 1.0786 -0.0090 C 0 0 0 0 0 0 -0.8032 1.5832 -1.2403 C 0 0 1 0 0 0 -1.8552 1.3087 -1.1609 H 0 0 0 0 0 0 -0.6606 3.0946 -1.5066 C 0 0 2 0 0 0 0.3280 3.4364 -1.2018 H 0 0 0 0 0 0 -1.7544 3.9605 -0.8333 C 0 0 2 0 0 0 -1.6335 4.9849 -1.1881 H 0 0 0 0 0 0 -1.7295 4.0144 0.7463 C 0 0 1 0 0 0 -0.6256 3.1363 1.4365 C 0 0 1 0 0 0 0.3036 3.4113 0.9385 H 0 0 0 0 0 0 -0.3572 3.7519 2.8313 C 0 0 1 0 0 0 0.7123 3.7201 3.0474 H 0 0 0 0 0 0 -0.8407 5.2084 2.7179 C 0 0 0 0 0 0 -1.2109 5.3984 1.2377 C 0 0 2 0 0 0 -0.3003 5.6512 0.6905 H 0 0 0 0 0 0 -2.1157 6.4738 1.0573 O 0 0 0 0 0 0 -1.0278 3.0834 3.8824 O 0 0 0 0 0 0 -3.1518 3.7825 1.3408 C 0 0 0 0 0 0 -3.0105 3.5463 -1.3564 O 0 0 0 0 0 0 -0.6078 3.1542 -3.0109 C 0 0 0 0 0 0 -0.7808 4.2123 -3.8243 C 0 0 0 0 0 0 -0.3255 1.8041 -3.4914 C 0 0 0 0 0 0 -0.0858 1.4788 -4.6519 O 0 0 0 0 0 0 -0.3202 0.9835 -2.4361 O 0 0 0 0 0 0 -1.7334 -0.2140 1.8630 H 0 0 0 0 0 0 -2.3701 1.2398 2.6046 H 0 0 0 0 0 0 -2.6627 0.9069 0.8978 H 0 0 0 0 0 0 -0.0415 -0.0123 -0.0129 H 0 0 0 0 0 0 1.0131 1.3633 -0.0925 H 0 0 0 0 0 0 -0.0790 5.9187 3.0405 H 0 0 0 0 0 0 -1.7193 5.3718 3.3445 H 0 0 0 0 0 0 -1.7652 7.2541 1.4594 H 0 0 0 0 0 0 -0.8155 3.4952 4.7065 H 0 0 0 0 0 0 -3.5965 2.8472 1.0132 H 0 0 0 0 0 0 -3.1625 3.7718 2.4288 H 0 0 0 0 0 0 -3.8417 4.5641 1.0226 H 0 0 0 0 0 0 -3.1017 3.8725 -2.2392 H 0 0 0 0 0 0 -0.9832 5.2004 -3.4408 H 0 0 0 0 0 0 -0.7127 4.0981 -4.8979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02123195 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 75.9011 > 0.000118462 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > ZINC02123195-451 $$$$ ZINC02123197 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.2101 5.4985 1.1620 C 0 0 0 0 0 0 0.7485 4.1967 0.4648 C 0 0 2 0 0 0 0.8414 4.3598 -0.6096 H 0 0 0 0 0 0 -0.7642 4.0635 0.7846 C 0 0 0 0 0 0 -1.4451 2.7521 0.3779 C 0 0 1 0 0 0 -1.3181 2.5373 -0.6809 H 0 0 0 0 0 0 -0.9797 1.5870 1.2505 C 0 0 2 0 0 0 -0.6653 1.9776 2.2189 H 0 0 0 0 0 0 0.1868 0.7689 0.6664 C 0 0 2 0 0 0 0.5230 0.1325 1.4858 H 0 0 0 0 0 0 1.4085 1.5965 0.1235 C 0 0 1 0 0 0 1.6584 2.9685 0.8425 C 0 0 1 0 0 0 1.5059 2.7891 1.9080 H 0 0 0 0 0 0 3.1942 3.2149 0.6896 C 0 0 1 0 0 0 3.5921 3.6289 1.6177 H 0 0 0 0 0 0 3.8402 1.8545 0.3771 C 0 0 0 0 0 0 2.7079 0.8413 0.5087 C 0 0 2 0 0 0 2.6656 0.5468 1.5593 H 0 0 0 0 0 0 2.9254 -0.3300 -0.2608 O 0 0 0 0 0 0 3.5283 4.0975 -0.3689 O 0 0 0 0 0 0 1.3461 1.7987 -1.4244 C 0 0 0 0 0 0 -0.2664 -0.1328 -0.3256 O 0 0 0 0 0 0 -2.2534 0.8428 1.5525 C 0 0 0 0 0 0 -2.4142 -0.3888 2.0696 C 0 0 0 0 0 0 -3.3612 1.7126 1.1727 C 0 0 0 0 0 0 -4.5563 1.5057 1.3732 O 0 0 0 0 0 0 -2.8471 2.8165 0.6159 O 0 0 0 0 0 0 2.2096 5.8101 0.8654 H 0 0 0 0 0 0 0.5512 6.3314 0.9134 H 0 0 0 0 0 0 1.2082 5.3924 2.2471 H 0 0 0 0 0 0 -0.9326 4.2264 1.8502 H 0 0 0 0 0 0 -1.2899 4.8793 0.2861 H 0 0 0 0 0 0 4.6688 1.6291 1.0493 H 0 0 0 0 0 0 4.2350 1.8311 -0.6407 H 0 0 0 0 0 0 3.7572 -0.7130 -0.0214 H 0 0 0 0 0 0 4.4604 4.2575 -0.3654 H 0 0 0 0 0 0 0.4403 2.3053 -1.7453 H 0 0 0 0 0 0 2.1779 2.3927 -1.7980 H 0 0 0 0 0 0 1.3858 0.8570 -1.9711 H 0 0 0 0 0 0 0.5068 -0.5437 -0.6971 H 0 0 0 0 0 0 -1.5672 -1.0060 2.3245 H 0 0 0 0 0 0 -3.4020 -0.7990 2.2266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02123197 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 67.8645 > 0.000124163 > 1 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_R_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > ZINC02123197-452 $$$$ ZINC02123198 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.9701 3.9078 1.5441 C 0 0 0 0 0 0 1.8285 3.3501 0.1146 C 0 0 1 0 0 0 1.0205 3.9331 -0.3309 H 0 0 0 0 0 0 3.0685 3.6647 -0.7515 C 0 0 0 0 0 0 4.2924 2.8136 -0.3916 C 0 0 1 0 0 0 4.4999 2.9198 0.6732 H 0 0 0 0 0 0 4.1862 1.3160 -0.7604 C 0 0 2 0 0 0 3.5788 1.1651 -1.6524 H 0 0 0 0 0 0 3.6249 0.5141 0.4478 C 0 0 1 0 0 0 4.1804 0.8637 1.3198 H 0 0 0 0 0 0 2.0838 0.6910 0.7448 C 0 0 1 0 0 0 1.3772 1.8646 -0.0220 C 0 0 1 0 0 0 1.5688 1.6601 -1.0756 H 0 0 0 0 0 0 -0.1438 1.5858 0.0134 C 0 0 1 0 0 0 -0.5981 1.8714 -0.9373 H 0 0 0 0 0 0 -0.2566 0.0674 0.2276 C 0 0 0 0 0 0 1.1871 -0.4574 0.1909 C 0 0 2 0 0 0 1.4641 -0.6540 -0.8470 H 0 0 0 0 0 0 1.3018 -1.6775 0.8922 O 0 0 0 0 0 0 -0.8113 2.2903 1.0431 O 0 0 0 0 0 0 1.9079 0.7644 2.2874 C 0 0 0 0 0 0 3.9470 -0.8667 0.3792 O 0 0 0 0 0 0 5.6009 1.0174 -1.2126 C 0 0 0 0 0 0 6.1674 -0.1618 -1.5337 C 0 0 0 0 0 0 6.3000 2.2894 -1.3862 C 0 0 0 0 0 0 7.4391 2.4435 -1.8192 O 0 0 0 0 0 0 5.4670 3.2686 -1.0406 O 0 0 0 0 0 0 2.8749 3.5654 2.0414 H 0 0 0 0 0 0 2.0162 4.9970 1.5268 H 0 0 0 0 0 0 1.1182 3.6380 2.1684 H 0 0 0 0 0 0 2.8330 3.5371 -1.8089 H 0 0 0 0 0 0 3.3222 4.7195 -0.6360 H 0 0 0 0 0 0 -0.7089 -0.1574 1.1950 H 0 0 0 0 0 0 -0.8733 -0.4138 -0.5320 H 0 0 0 0 0 0 2.2375 -1.8599 0.9122 H 0 0 0 0 0 0 -1.7218 2.0340 1.0534 H 0 0 0 0 0 0 2.2213 -0.1654 2.7624 H 0 0 0 0 0 0 2.5074 1.5467 2.7435 H 0 0 0 0 0 0 0.8755 0.9381 2.5862 H 0 0 0 0 0 0 4.8898 -0.9544 0.4258 H 0 0 0 0 0 0 7.1880 -0.2030 -1.8905 H 0 0 0 0 0 0 5.6268 -1.0943 -1.4856 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02123198 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 72.1734 > 0.000124973 > 1 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 2_S_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > ZINC02123198-453 $$$$ ZINC02123200 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4223 5.2958 -1.5112 C 0 0 0 0 0 0 0.8828 4.3844 -0.3827 C 0 0 2 0 0 0 0.9515 4.9500 0.5474 H 0 0 0 0 0 0 1.8780 3.2045 -0.2903 C 0 0 0 0 0 0 1.4679 2.0894 0.6653 C 0 0 1 0 0 0 1.2108 2.4969 1.6414 H 0 0 0 0 0 0 0.3243 1.2400 0.0946 C 0 0 2 0 0 0 0.2886 1.3205 -0.9925 H 0 0 0 0 0 0 -1.0259 1.6717 0.7030 C 0 0 1 0 0 0 -0.9707 1.4634 1.7733 H 0 0 0 0 0 0 -1.4047 3.1993 0.5182 C 0 0 1 0 0 0 -0.6275 3.9980 -0.5967 C 0 0 1 0 0 0 -0.6578 3.3714 -1.4897 H 0 0 0 0 0 0 -1.5529 5.2122 -0.9288 C 0 0 1 0 0 0 -1.5259 5.4169 -2.0004 H 0 0 0 0 0 0 -2.9721 4.8301 -0.4883 C 0 0 0 0 0 0 -2.8563 3.3859 -0.0169 C 0 0 2 0 0 0 -3.0041 2.7634 -0.9019 H 0 0 0 0 0 0 -3.8662 3.0571 0.9163 O 0 0 0 0 0 0 -1.1928 6.3988 -0.2385 O 0 0 0 0 0 0 -1.2731 3.8966 1.9021 C 0 0 0 0 0 0 -2.0429 0.7989 0.2372 O 0 0 0 0 0 0 0.7898 -0.1702 0.3867 C 0 0 0 0 0 0 0.1567 -1.3416 0.1819 C 0 0 0 0 0 0 2.1688 -0.1019 0.8620 C 0 0 0 0 0 0 2.8903 -1.0542 1.1478 O 0 0 0 0 0 0 2.5314 1.1781 0.8942 O 0 0 0 0 0 0 1.3169 4.8249 -2.4889 H 0 0 0 0 0 0 0.9199 6.2602 -1.5568 H 0 0 0 0 0 0 2.4802 5.5176 -1.3666 H 0 0 0 0 0 0 2.8420 3.5952 0.0394 H 0 0 0 0 0 0 2.0598 2.7813 -1.2794 H 0 0 0 0 0 0 -3.3226 5.4594 0.3318 H 0 0 0 0 0 0 -3.6970 4.9274 -1.2971 H 0 0 0 0 0 0 -3.7898 2.1221 1.0597 H 0 0 0 0 0 0 -1.8107 7.0814 -0.4551 H 0 0 0 0 0 0 -1.5837 4.9396 1.8779 H 0 0 0 0 0 0 -1.8984 3.4114 2.6520 H 0 0 0 0 0 0 -0.2541 3.8869 2.2812 H 0 0 0 0 0 0 -1.8431 -0.0758 0.5401 H 0 0 0 0 0 0 -0.8326 -1.4021 -0.2421 H 0 0 0 0 0 0 0.6506 -2.2774 0.4083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 22 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC02123200 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 69.634 > 0.000134461 > 1 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > 2_R_12_4_1_3 > 5_S_27_7_4_6 > 7_R_9_5_23_8 > 9_S_22_11_7_10 > 11_S_9_17_12_21 > 12_S_14_11_2_13 > 14_R_20_12_16_15 > 17_S_19_11_16_18 > ZINC02123200-454 $$$$ ZINC02154208 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -0.8571 7.8597 -3.6847 C 0 0 0 0 0 0 -1.7339 6.9304 -2.8417 C 0 0 0 0 0 0 -1.2157 5.6092 -2.9087 O 0 0 0 0 0 0 -1.8473 4.6350 -2.2287 C 0 0 0 0 0 0 -2.8453 4.7329 -1.5199 O 0 0 0 0 0 0 -1.1465 3.2903 -2.4190 C 0 0 0 0 0 0 0.2801 4.1139 -3.5806 H 0 0 0 0 0 0 -1.6568 2.2023 -1.8001 N 0 0 0 0 0 0 -1.0666 0.9364 -1.9943 N 0 0 1 0 0 0 0.3179 0.6844 -0.9978 S 0 0 0 0 0 0 0.8162 -0.6501 -1.3379 O 0 0 0 0 0 0 1.1502 1.8776 -1.2263 O 0 0 0 0 0 0 -0.3400 0.6830 0.6707 C 0 0 0 0 0 0 -0.2749 1.8527 1.4534 C 0 0 0 0 0 0 -0.8143 1.8491 2.7551 C 0 0 0 0 0 0 -1.4132 0.6791 3.2690 C 0 0 0 0 0 0 -1.4656 -0.4912 2.4821 C 0 0 0 0 0 0 -0.9277 -0.4911 1.1800 C 0 0 0 0 0 0 -1.9831 0.6728 4.6734 C 0 0 0 0 0 0 0.1701 7.8797 -3.3196 H 0 0 0 0 0 0 -0.8418 7.5537 -4.7310 H 0 0 0 0 0 0 -1.2371 8.8816 -3.6484 H 0 0 0 0 0 0 -2.7612 6.9479 -3.2101 H 0 0 0 0 0 0 -1.7539 7.2721 -1.8052 H 0 0 0 0 0 0 -2.4779 2.3401 -1.2118 H 0 0 0 0 0 0 -1.7419 0.1765 -1.8584 H 0 0 0 0 0 0 0.1930 2.7436 1.0624 H 0 0 0 0 0 0 -0.7604 2.7423 3.3626 H 0 0 0 0 0 0 -1.9104 -1.3940 2.8786 H 0 0 0 0 0 0 -0.9545 -1.3890 0.5788 H 0 0 0 0 0 0 -1.2196 0.3657 5.3890 H 0 0 0 0 0 0 -2.3391 1.6635 4.9580 H 0 0 0 0 0 0 -2.8224 -0.0191 4.7528 H 0 0 0 0 0 0 -0.0504 3.2476 -3.1844 N 0 3 0 0 0 0 0.5884 2.4853 -2.9890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 8 1 0 0 0 6 34 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC02154208 > -13.2776 > 0.000168035 > 1 > 9_S_10_8_26 > 9_S_10_8_26 > ZINC02154208-455 $$$$ ZINC02154272 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 2.6383 -0.1715 0.2355 C 0 0 0 0 0 0 1.3349 0.5071 -0.0128 C 0 0 0 0 0 0 0.0332 0.1614 0.2289 C 0 0 0 0 0 0 -0.6926 1.2846 -0.2579 C 0 0 0 0 0 0 0.0905 2.2226 -0.7434 N 0 0 0 0 0 0 1.3919 1.7331 -0.5952 O 0 0 0 0 0 0 -2.1480 1.3419 -0.1900 C 0 0 0 0 0 0 -3.8894 0.2422 -0.1988 H 0 0 0 0 0 0 -2.7390 2.5429 -0.0971 N 0 0 0 0 0 0 -4.1100 2.6613 -0.0443 O 0 0 0 0 0 0 -4.4182 3.9711 0.0021 C 0 0 0 0 0 0 -3.5779 4.8731 0.0003 O 0 0 0 0 0 0 -5.7945 4.1016 0.0504 N 0 0 0 0 0 0 -6.5460 5.3609 0.1090 C 0 0 0 0 0 0 -6.2772 6.2175 -1.1447 C 0 0 0 0 0 0 -8.0393 4.9932 0.1471 C 0 0 0 0 0 0 -6.1956 6.1483 1.3877 C 0 0 0 0 0 0 3.1711 -0.3387 -0.7010 H 0 0 0 0 0 0 3.2749 0.4386 0.8769 H 0 0 0 0 0 0 2.4966 -1.1370 0.7210 H 0 0 0 0 0 0 -0.3147 -0.7463 0.6975 H 0 0 0 0 0 0 -2.2552 3.4433 -0.1083 H 0 0 0 0 0 0 -6.3269 3.2454 0.0440 H 0 0 0 0 0 0 -6.4965 5.6712 -2.0628 H 0 0 0 0 0 0 -6.8990 7.1141 -1.1473 H 0 0 0 0 0 0 -5.2420 6.5560 -1.1997 H 0 0 0 0 0 0 -8.2863 4.3880 1.0205 H 0 0 0 0 0 0 -8.6643 5.8869 0.1916 H 0 0 0 0 0 0 -8.3430 4.4362 -0.7404 H 0 0 0 0 0 0 -5.1585 6.4853 1.3943 H 0 0 0 0 0 0 -6.8145 7.0424 1.4791 H 0 0 0 0 0 0 -6.3564 5.5524 2.2869 H 0 0 0 0 0 0 -2.8806 0.2126 -0.2341 N 0 3 0 0 0 0 -2.4033 -0.6705 -0.3582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 9 1 0 0 0 7 33 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC02154272 > -40.8539 > 4.92755e-05 > 1 > ZINC02154272-456 $$$$ ZINC02191132 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 4.0589 0.2214 2.8515 C 0 0 0 0 0 0 4.2249 0.9206 1.5020 C 0 0 0 0 0 0 2.9496 1.3581 1.0673 O 0 0 0 0 0 0 3.0013 2.0268 -0.1927 C 0 0 0 0 0 0 1.5937 2.4689 -0.5999 C 0 0 0 0 0 0 1.4339 3.1112 -1.6359 O 0 0 0 0 0 0 0.6168 2.1113 0.2486 N 0 0 0 0 0 0 -0.7824 2.3512 0.1995 C 0 0 0 0 0 0 -1.4646 2.7929 -0.9594 C 0 0 0 0 0 0 -2.8583 2.9973 -0.9312 C 0 0 0 0 0 0 -3.5931 2.7692 0.2544 C 0 0 0 0 0 0 -2.9153 2.3040 1.4004 C 0 0 0 0 0 0 -1.5221 2.0988 1.3738 C 0 0 0 0 0 0 -5.0792 2.9719 0.2981 C 0 0 0 0 0 0 -5.8078 2.3076 1.0250 O 0 0 0 0 0 0 -5.5549 3.9657 -0.4406 N 0 0 0 0 0 0 3.6393 0.8998 3.5947 H 0 0 0 0 0 0 3.3935 -0.6381 2.7676 H 0 0 0 0 0 0 5.0185 -0.1340 3.2272 H 0 0 0 0 0 0 4.6582 0.2318 0.7749 H 0 0 0 0 0 0 4.9038 1.7691 1.6014 H 0 0 0 0 0 0 3.4007 1.3655 -0.9630 H 0 0 0 0 0 0 3.6458 2.9053 -0.1351 H 0 0 0 0 0 0 0.9783 1.6277 1.0600 H 0 0 0 0 0 0 -0.9424 2.9699 -1.8875 H 0 0 0 0 0 0 -3.3558 3.3155 -1.8351 H 0 0 0 0 0 0 -3.4707 2.1045 2.3064 H 0 0 0 0 0 0 -1.0284 1.7466 2.2678 H 0 0 0 0 0 0 -4.9218 4.5366 -0.9742 H 0 0 0 0 0 0 -6.5444 4.1461 -0.4070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 M END > ZINC02191132 > -24.8838 > 9.38954e-05 > 1 > ZINC02191132-457 $$$$ ZINC02201041 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.1291 5.2426 0.3563 C 0 0 0 0 0 0 -4.8139 3.8707 0.1369 C 0 0 0 0 0 0 -3.6638 2.8924 0.0341 C 0 0 0 0 0 0 -2.4602 3.5754 -0.0108 C 0 0 0 0 0 0 -1.2294 1.5654 -0.1070 C 0 0 0 0 0 0 -2.4334 0.7976 -0.0640 C 0 0 0 0 0 0 -3.6918 1.4746 0.0153 C 0 0 0 0 0 0 -4.9851 0.7387 0.0950 C 0 0 0 0 0 0 -5.1653 -0.2245 0.8379 O 0 0 0 0 0 0 -5.9153 1.2483 -0.7344 O 0 0 0 0 0 0 -7.0967 0.5057 -1.0063 C 0 0 0 0 0 0 -6.9576 -0.1389 -2.3937 C 0 0 0 0 0 0 -5.9337 -1.1159 -2.3642 O 0 0 0 0 0 0 -2.3493 -0.6623 -0.1335 C 0 0 0 0 0 0 -2.2603 -1.8118 -0.1912 N 0 0 0 0 0 0 0.0027 1.0230 -0.1791 N 0 0 0 0 0 0 -2.6250 5.0692 0.0438 C 0 0 0 0 0 0 -4.2307 5.5112 1.4092 H 0 0 0 0 0 0 -4.5928 6.0465 -0.2172 H 0 0 0 0 0 0 -5.3808 3.8707 -0.7954 H 0 0 0 0 0 0 -5.4924 3.6210 0.9544 H 0 0 0 0 0 0 -7.3168 -0.2458 -0.2461 H 0 0 0 0 0 0 -7.9386 1.1983 -1.0096 H 0 0 0 0 0 0 -7.8975 -0.6219 -2.6655 H 0 0 0 0 0 0 -6.7457 0.6085 -3.1596 H 0 0 0 0 0 0 -6.0490 -1.7075 -3.0961 H 0 0 0 0 0 0 0.1403 0.0186 -0.1975 H 0 0 0 0 0 0 0.8511 1.5696 -0.2002 H 0 0 0 0 0 0 -1.9935 5.5242 0.8083 H 0 0 0 0 0 0 -2.3722 5.5043 -0.9243 H 0 0 0 0 0 0 -1.2890 2.9194 -0.0781 N 0 3 0 0 0 0 -0.4385 3.4863 -0.1047 H 0 0 0 0 0 0 1 17 1 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 7 2 0 0 0 3 4 1 0 0 0 4 17 1 0 0 0 4 31 2 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC02201041 > 21.631 > 0.000146766 > 1 > ZINC02201041-458 $$$$ ZINC02215561 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9515 3.4756 1.3018 C 0 0 0 0 0 0 -0.2483 2.7538 1.9025 C 0 0 0 0 0 0 -0.6896 3.1457 3.0590 N 0 0 0 0 0 0 -1.7804 2.4698 3.6171 C 0 0 0 0 0 0 -2.2756 2.8806 4.8709 C 0 0 0 0 0 0 -3.3702 2.2154 5.4553 C 0 0 0 0 0 0 -3.9765 1.1332 4.7886 C 0 0 0 0 0 0 -3.4888 0.7173 3.5357 C 0 0 0 0 0 0 -2.3919 1.3842 2.9504 C 0 0 0 0 0 0 -1.8499 0.9673 1.6144 C 0 0 0 0 0 0 -2.3624 0.0239 1.0055 O 0 0 0 0 0 0 -0.7962 1.6854 1.1378 N 0 0 0 0 0 0 -0.2462 1.3432 -0.1947 C 0 0 0 0 0 0 0.8153 0.2264 -0.1182 C 0 0 0 0 0 0 1.3641 -0.1576 -1.4976 C 0 0 0 0 0 0 2.3797 -1.1229 -1.3325 O 0 0 0 0 0 0 -5.0164 0.5003 5.3450 N 0 0 0 0 0 0 0.6406 4.1134 0.4746 H 0 0 0 0 0 0 1.4178 4.1164 2.0511 H 0 0 0 0 0 0 1.7169 2.7803 0.9614 H 0 0 0 0 0 0 -1.8163 3.7093 5.3898 H 0 0 0 0 0 0 -3.7363 2.5459 6.4160 H 0 0 0 0 0 0 -3.9489 -0.1105 3.0148 H 0 0 0 0 0 0 0.1519 2.2114 -0.7174 H 0 0 0 0 0 0 -1.0540 1.0117 -0.8507 H 0 0 0 0 0 0 1.6406 0.5333 0.5246 H 0 0 0 0 0 0 0.3832 -0.6602 0.3495 H 0 0 0 0 0 0 0.5704 -0.5650 -2.1262 H 0 0 0 0 0 0 1.7762 0.7137 -2.0088 H 0 0 0 0 0 0 2.6690 -1.4198 -2.1832 H 0 0 0 0 0 0 -5.3088 0.7037 6.2895 H 0 0 0 0 0 0 -5.3914 -0.3424 4.9339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC02215561 > -0.637545 > 7.44818e-05 > 1 > ZINC02215561-459 $$$$ ZINC02218400 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.9318 2.9038 0.9500 C 0 0 0 0 0 0 6.1858 3.4402 2.0860 N 0 0 0 0 0 0 6.9887 3.8935 3.2194 C 0 0 0 0 0 0 4.7952 3.5061 2.0954 C 0 0 0 0 0 0 4.1766 3.0470 1.0160 N 0 0 0 0 0 0 2.8577 3.1459 1.0976 C 0 0 0 0 0 0 2.1474 3.6183 2.1168 N 0 0 0 0 0 0 2.9187 4.0280 3.1005 C 0 0 0 0 0 0 4.2284 4.0160 3.1818 N 0 0 0 0 0 0 2.2623 4.5144 4.1841 N 0 0 0 0 0 0 2.0638 2.6260 -0.0918 C 0 0 0 0 0 0 1.5595 1.2764 0.1184 N 0 0 0 0 0 0 1.3355 0.5884 1.2385 C 0 0 0 0 0 0 0.8332 -0.6193 1.0306 N 0 0 0 0 0 0 0.7444 -0.6248 -0.3418 C 0 0 0 0 0 0 1.1614 0.5083 -0.9270 N 0 0 0 0 0 0 0.2249 -1.7822 -1.1122 N 0 3 0 0 0 0 -0.1355 -2.7792 -0.4917 O 0 0 0 0 0 0 0.1777 -1.6913 -2.3367 O 0 5 0 0 0 0 6.6909 3.4649 0.0463 H 0 0 0 0 0 0 8.0111 2.9467 1.0931 H 0 0 0 0 0 0 6.6551 1.8626 0.7804 H 0 0 0 0 0 0 6.7055 3.3467 4.1196 H 0 0 0 0 0 0 8.0582 3.7540 3.0648 H 0 0 0 0 0 0 6.8095 4.9535 3.4029 H 0 0 0 0 0 0 2.8124 5.0317 4.8496 H 0 0 0 0 0 0 1.2949 4.7608 4.0607 H 0 0 0 0 0 0 2.6872 2.6340 -0.9870 H 0 0 0 0 0 0 1.2175 3.2856 -0.2851 H 0 0 0 0 0 0 1.5350 0.9710 2.2304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02218400 > -161.032 > 9.72608e-05 > 1 > ZINC02218400-460 $$$$ ZINC02241225 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.5142 1.5693 -1.2067 C 0 0 0 0 0 0 -0.6622 1.0120 -0.0582 C 0 0 0 0 0 0 -1.0627 1.5770 1.3133 C 0 0 0 0 0 0 -0.2227 1.0214 2.4143 C 0 0 0 0 0 0 -0.5417 -0.1442 3.0672 N 0 0 0 0 0 0 0.5076 -0.2126 3.8685 C 0 0 0 0 0 0 0.7910 -1.2013 4.8265 N 0 0 0 0 0 0 0.1361 -1.9569 4.9418 H 0 0 0 0 0 0 1.9016 -1.1783 5.5941 C 0 0 0 0 0 0 2.1037 -2.0647 6.4175 O 0 0 0 0 0 0 2.8122 -0.0398 5.3638 C 0 0 0 0 0 0 2.5692 0.9378 4.4422 C 0 0 0 0 0 0 1.3775 0.7715 3.7289 N 0 0 0 0 0 0 0.9310 1.6067 2.7648 N 0 0 0 0 0 0 3.3614 2.0549 4.1420 N 0 0 0 0 0 0 4.5309 2.4418 4.6752 C 0 0 0 0 0 0 5.1215 1.8403 5.5688 O 0 0 0 0 0 0 5.1294 3.7291 4.1013 C 0 0 0 0 0 0 6.6655 3.7544 4.1613 C 0 0 0 0 0 0 -1.2027 1.1460 -2.1622 H 0 0 0 0 0 0 -2.5693 1.3309 -1.0681 H 0 0 0 0 0 0 -1.4214 2.6534 -1.2791 H 0 0 0 0 0 0 -0.7480 -0.0754 -0.0377 H 0 0 0 0 0 0 0.3894 1.2328 -0.2465 H 0 0 0 0 0 0 -0.9748 2.6640 1.3144 H 0 0 0 0 0 0 -2.1086 1.3495 1.5224 H 0 0 0 0 0 0 3.7020 -0.0174 5.9734 H 0 0 0 0 0 0 2.9670 2.6325 3.4129 H 0 0 0 0 0 0 4.8094 3.8515 3.0660 H 0 0 0 0 0 0 4.7255 4.5737 4.6601 H 0 0 0 0 0 0 7.0593 4.6654 3.7110 H 0 0 0 0 0 0 7.0215 3.7145 5.1918 H 0 0 0 0 0 0 7.0961 2.9052 3.6294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02241225 > -30.1287 > 7.71621e-05 > 1 > ZINC02241225-461 $$$$ ZINC02264821 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 6.2955 2.1016 -0.0704 C 0 0 0 0 0 0 5.0932 1.1524 -0.1218 C 0 0 0 0 0 0 3.7697 1.8653 0.1954 C 0 0 0 0 0 0 2.5580 0.9156 0.1471 C 0 0 0 0 0 0 1.2255 1.6170 0.4228 C 0 0 0 0 0 0 1.1840 2.7364 0.9340 O 0 0 0 0 0 0 0.1125 0.9577 0.0838 N 0 0 0 0 0 0 -1.1313 1.5304 0.3178 N 0 0 0 0 0 0 -2.3337 0.9455 -0.0776 C 0 0 0 0 0 0 -2.3803 -0.2754 -0.6500 C 0 0 0 0 0 0 -3.6259 1.7451 0.1982 C 0 0 1 0 0 0 -4.4055 2.2041 -1.0634 C 0 0 0 0 0 0 -4.7311 1.3778 -1.9151 O 0 0 0 0 0 0 -4.7278 3.4919 -1.2393 N 0 0 0 0 0 0 -4.5161 4.4834 -0.3639 C 0 0 0 0 0 0 -4.8456 5.6350 -0.6181 O 0 0 0 0 0 0 -3.9518 4.1656 0.8087 N 0 0 0 0 0 0 -3.5448 2.9456 1.1801 C 0 0 0 0 0 0 -3.0654 2.7800 2.3003 O 0 0 0 0 0 0 6.1910 2.9116 -0.7930 H 0 0 0 0 0 0 6.4042 2.5481 0.9186 H 0 0 0 0 0 0 7.2208 1.5717 -0.2981 H 0 0 0 0 0 0 5.2502 0.3369 0.5855 H 0 0 0 0 0 0 5.0386 0.6969 -1.1115 H 0 0 0 0 0 0 3.6177 2.6847 -0.5093 H 0 0 0 0 0 0 3.8326 2.3238 1.1840 H 0 0 0 0 0 0 2.6818 0.1198 0.8820 H 0 0 0 0 0 0 2.5064 0.4404 -0.8330 H 0 0 0 0 0 0 0.1123 0.0384 -0.3302 H 0 0 0 0 0 0 -1.0926 2.3769 0.8843 H 0 0 0 0 0 0 -3.3266 -0.7115 -0.9406 H 0 0 0 0 0 0 -1.5012 -0.8688 -0.8465 H 0 0 0 0 0 0 -4.2910 1.0397 0.6980 H 0 0 0 0 0 0 -5.1909 3.7336 -2.1011 H 0 0 0 0 0 0 -3.8283 4.9129 1.4740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 M END > ZINC02264821 > -39.2179 > 9.70216e-05 > 1 > 11_ANR_9_12_18_33 > 11_ANR_9_12_18_33 > ZINC02264821-462 $$$$ ZINC02280495 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 1.0355 4.4948 -0.8141 C 0 0 0 0 0 0 1.3659 5.8610 -0.7366 C 0 0 0 0 0 0 2.2504 6.3188 0.2559 C 0 0 0 0 0 0 2.8047 5.4081 1.1753 C 0 0 0 0 0 0 2.4732 4.0417 1.1007 C 0 0 0 0 0 0 1.5851 3.5678 0.1046 C 0 0 0 0 0 0 1.2521 2.1768 0.0261 N 0 0 0 0 0 0 2.1536 1.1759 0.0390 C 0 0 0 0 0 0 3.3675 1.2708 0.2270 O 0 0 0 0 0 0 1.4698 -0.1805 -0.1167 C 0 0 2 0 0 0 1.7103 -0.8006 0.7475 H 0 0 0 0 0 0 1.6626 -0.9751 -1.4423 C 0 0 1 0 0 0 2.5684 -1.5823 -1.4492 H 0 0 0 0 0 0 0.3617 -1.7810 -1.4287 C 0 0 0 0 0 0 -0.5291 -0.5320 -1.4254 C 0 0 1 0 0 0 -1.6005 -0.7357 -1.3980 H 0 0 0 0 0 0 -0.0148 0.1702 -0.1393 C 0 0 2 0 0 0 -0.5201 -0.2081 0.7498 H 0 0 0 0 0 0 0.0013 1.6977 -0.1127 C 0 0 0 0 0 0 -1.0366 2.3520 -0.2133 O 0 0 0 0 0 0 -0.0636 0.1744 -2.7206 C 0 0 1 0 0 0 -0.2665 1.2465 -2.7252 H 0 0 0 0 0 0 1.4417 -0.1781 -2.7590 C 0 0 1 0 0 0 1.6662 -0.8365 -3.6015 H 0 0 0 0 0 0 2.2443 0.9693 -2.8912 O 0 0 0 0 0 0 -0.7223 -0.4021 -3.8269 O 0 0 0 0 0 0 2.5649 7.6436 0.3184 O 0 0 0 0 0 0 0.3546 4.1687 -1.5868 H 0 0 0 0 0 0 0.9393 6.5596 -1.4413 H 0 0 0 0 0 0 3.4876 5.7430 1.9415 H 0 0 0 0 0 0 2.9140 3.3597 1.8136 H 0 0 0 0 0 0 0.2401 -2.4047 -0.5409 H 0 0 0 0 0 0 0.2254 -2.4094 -2.3118 H 0 0 0 0 0 0 2.2314 1.2559 -3.7929 H 0 0 0 0 0 0 -0.5397 0.1165 -4.5962 H 0 0 0 0 0 0 3.1743 7.8535 1.0084 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC02280495 > 10_R_8_17_12_11 > 12_R_23_10_14_13 > 15_S_21_17_14_16 > 17_S_19_10_15_18 > 21_S_26_23_15_22 > 23_S_25_21_12_24 > 56.1292 > 0.000111087 > 1 > 10_R_8_17_12_11 > 12_R_23_10_14_13 > 15_S_21_17_14_16 > 17_S_19_10_15_18 > 21_S_26_23_15_22 > 23_S_25_21_12_24 > 10_R_8_17_12_11 > 12_R_23_10_14_13 > 15_S_21_17_14_16 > 17_S_19_10_15_18 > 21_S_26_23_15_22 > 23_S_25_21_12_24 > ZINC02280495-463 $$$$ ZINC02298473 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.1142 1.4077 1.2726 C 0 0 0 0 0 0 -2.0939 0.0696 1.1006 C 0 0 0 0 0 0 -0.6961 -0.5513 1.0730 C 0 0 2 0 0 0 -0.0037 0.1635 -0.1419 C 0 0 1 0 0 0 -0.5476 -0.0840 -1.0548 H 0 0 0 0 0 0 -0.0155 1.6958 0.0650 C 0 0 1 0 0 0 -0.5526 2.1689 -0.7587 H 0 0 0 0 0 0 -0.7359 2.0560 1.4147 C 0 0 2 0 0 0 -0.1319 1.3539 2.6830 C 0 0 1 0 0 0 -0.7539 1.5900 3.5479 H 0 0 0 0 0 0 -0.0965 -0.1782 2.4772 C 0 0 2 0 0 0 -0.6902 -0.6623 3.2542 H 0 0 0 0 0 0 1.3601 -0.5274 2.7762 C 0 0 0 0 0 0 1.7952 -1.6718 2.6730 O 0 0 0 0 0 0 2.0568 0.5674 3.1130 N 0 0 0 0 0 0 1.3035 1.6742 3.0909 C 0 0 0 0 0 0 1.6796 2.8142 3.3550 O 0 0 0 0 0 0 3.4711 0.5536 3.5004 C 0 0 0 0 0 0 3.6529 0.8679 4.9952 C 0 0 0 0 0 0 2.8987 -0.0468 5.7658 O 0 0 0 0 0 0 1.4537 2.0739 -0.1134 C 0 0 0 0 0 0 1.8562 3.2266 0.0243 O 0 0 0 0 0 0 2.1971 0.9933 -0.3908 N 0 0 0 0 0 0 1.4664 -0.1281 -0.4299 C 0 0 0 0 0 0 1.8853 -1.2603 -0.6613 O 0 0 0 0 0 0 3.6380 1.0352 -0.6605 C 0 0 0 0 0 0 3.9483 0.7257 -2.1349 C 0 0 0 0 0 0 3.2425 1.6260 -2.9658 O 0 0 0 0 0 0 -3.0177 2.0006 1.3137 H 0 0 0 0 0 0 -2.9792 -0.5409 0.9858 H 0 0 0 0 0 0 -0.7448 -1.6322 0.9302 H 0 0 0 0 0 0 -0.8174 3.1356 1.5521 H 0 0 0 0 0 0 3.9268 -0.4119 3.2720 H 0 0 0 0 0 0 4.0107 1.2882 2.9002 H 0 0 0 0 0 0 4.7065 0.7863 5.2661 H 0 0 0 0 0 0 3.3451 1.8883 5.2297 H 0 0 0 0 0 0 3.0897 0.0949 6.6816 H 0 0 0 0 0 0 4.0542 2.0092 -0.3961 H 0 0 0 0 0 0 4.1406 0.3108 -0.0173 H 0 0 0 0 0 0 5.0189 0.8281 -2.3182 H 0 0 0 0 0 0 3.6810 -0.3004 -2.3932 H 0 0 0 0 0 0 3.5109 1.4888 -3.8626 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC02298473 > 4_S_24_6_3_5 > 6_R_21_4_8_7 > 9_S_16_11_8_10 > 11_R_13_9_3_12 > 31.7565 > 0.000146445 > 1 > 3_ANS_2_4_11_31 > 4_S_24_6_3_5 > 6_R_21_4_8_7 > 8_ANS_1_6_9_32 > 9_S_16_11_8_10 > 11_R_13_9_3_12 > 3_ANS_2_4_11_31 > 4_S_24_6_3_5 > 6_R_21_4_8_7 > 8_ANS_1_6_9_32 > 9_S_16_11_8_10 > 11_R_13_9_3_12 > ZINC02298473-464 $$$$ ZINC02326910 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.6549 -2.2028 0.0530 C 0 0 0 0 0 0 -3.9815 -0.7074 0.0896 C 0 0 0 0 0 0 -2.7719 0.0336 0.0938 O 0 0 0 0 0 0 -2.8154 1.3800 0.1270 C 0 0 0 0 0 0 -3.8745 2.0103 0.1547 O 0 0 0 0 0 0 -1.4545 2.0116 0.1277 C 0 0 0 0 0 0 -0.2923 1.1887 0.1887 C 0 0 0 0 0 0 0.9630 1.6216 0.1992 N 0 0 0 0 0 0 1.1605 2.9503 0.1646 C 0 0 0 0 0 0 2.2680 3.7704 0.1581 C 0 0 0 0 0 0 1.7603 5.0926 0.1140 C 0 0 0 0 0 0 0.4504 5.1613 0.0574 N 0 0 0 0 0 0 0.0571 3.8373 0.0963 N 0 0 0 0 0 0 -1.2326 3.3811 0.0753 C 0 0 0 0 0 0 -2.1973 4.3220 0.0005 N 0 0 0 0 0 0 3.6648 3.2940 0.2645 C 0 0 0 0 0 0 4.0140 2.3480 0.9557 O 0 0 0 0 0 0 4.5484 3.9617 -0.4671 N 0 0 0 0 0 0 -3.0852 -2.4583 -0.8407 H 0 0 0 0 0 0 -3.0674 -2.4975 0.9229 H 0 0 0 0 0 0 -4.5678 -2.7985 0.0490 H 0 0 0 0 0 0 -4.5642 -0.4707 0.9811 H 0 0 0 0 0 0 -4.5820 -0.4314 -0.7785 H 0 0 0 0 0 0 -0.3868 0.1081 0.2325 H 0 0 0 0 0 0 2.3372 6.0069 0.1301 H 0 0 0 0 0 0 -1.9154 5.2943 0.0397 H 0 0 0 0 0 0 -3.1797 4.0928 0.0806 H 0 0 0 0 0 0 4.2686 4.7030 -1.0850 H 0 0 0 0 0 0 5.5054 3.6478 -0.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC02326910 > -13.0827 > 7.42301e-05 > 1 > ZINC02326910-465 $$$$ ZINC02342648 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 9.1731 0.5645 -0.7294 C 0 0 0 0 0 0 7.7011 0.8944 -0.5749 C 0 0 0 0 0 0 6.7166 -0.2393 -0.4221 C 0 0 0 0 0 0 7.1125 -1.5252 -0.4318 C 0 0 0 0 0 0 5.3736 0.0840 -0.2772 N 0 0 0 0 0 0 4.6438 -0.6056 -0.3570 H 0 0 0 0 0 0 5.0320 1.4452 -0.3128 N 0 0 0 0 0 0 3.8025 1.9963 -0.1296 C 0 0 0 0 0 0 2.6235 1.3622 0.0684 C 0 0 0 0 0 0 1.2960 1.9299 0.3585 C 0 0 0 0 0 0 1.1044 2.9226 1.3472 C 0 0 0 0 0 0 -0.1802 3.4428 1.6013 C 0 0 0 0 0 0 -1.2829 2.9665 0.8711 C 0 0 0 0 0 0 -1.1071 1.9557 -0.0889 C 0 0 0 0 0 0 0.1769 1.4438 -0.3517 C 0 0 0 0 0 0 -2.2026 1.4632 -0.7321 O 0 0 0 0 0 0 -2.5270 3.4896 1.0617 O 0 0 0 0 0 0 4.0572 3.4290 -0.2277 C 0 0 0 0 0 0 3.2250 4.3336 -0.1930 O 0 0 0 0 0 0 5.4276 3.6095 -0.3977 N 0 0 0 0 0 0 5.9724 2.4395 -0.4374 C 0 0 0 0 0 0 7.3346 2.1280 -0.5798 N 0 0 0 0 0 0 9.5336 0.0173 0.1413 H 0 0 0 0 0 0 9.3365 -0.0352 -1.6245 H 0 0 0 0 0 0 9.7640 1.4765 -0.8223 H 0 0 0 0 0 0 8.1463 -1.8167 -0.5449 H 0 0 0 0 0 0 6.3993 -2.3286 -0.3224 H 0 0 0 0 0 0 2.6468 0.2842 0.0974 H 0 0 0 0 0 0 1.9435 3.2965 1.9163 H 0 0 0 0 0 0 -0.3145 4.2142 2.3454 H 0 0 0 0 0 0 0.2968 0.6721 -1.0979 H 0 0 0 0 0 0 -2.9655 1.5574 -0.1799 H 0 0 0 0 0 0 -2.9484 3.6573 0.2313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC02342648 > 17.1978 > 0.000145049 > 1 > ZINC02342648-466 $$$$ ZINC02353706 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2730 5.3524 -3.1712 C 0 0 0 0 0 0 -5.8088 5.2179 -4.4739 C 0 0 0 0 0 0 -5.0427 5.7429 -5.5273 C 0 0 0 0 0 0 -3.8251 6.3655 -5.3382 C 0 0 0 0 0 0 -3.2752 6.5112 -4.0546 C 0 0 0 0 0 0 -4.0236 5.9943 -2.9716 C 0 0 0 0 0 0 -3.3764 6.1215 -1.3108 S 0 0 0 0 0 0 -4.4250 6.6666 -0.4397 O 0 0 0 0 0 0 -2.0399 6.7297 -1.3697 O 0 0 0 0 0 0 -3.1725 4.4834 -0.8696 N 0 0 1 0 0 0 -2.0729 3.7348 -1.4674 C 0 0 0 0 0 0 -1.9189 2.4172 -0.7041 C 0 0 1 0 0 0 -2.8071 1.7944 -0.8311 H 0 0 0 0 0 0 -0.6643 1.6183 -1.0497 C 0 0 0 0 0 0 -0.3391 0.8792 0.2426 C 0 0 0 0 0 0 -1.2750 1.4999 1.2835 C 0 0 0 0 0 0 -1.7464 2.6937 0.6764 O 0 0 0 0 0 0 -3.3266 6.7612 -6.5465 O 0 0 0 0 0 0 -4.2143 6.4015 -7.5285 C 0 0 0 0 0 0 -4.0799 6.6020 -8.7302 O 0 0 0 0 0 0 -5.2733 5.7718 -6.8916 N 0 0 0 0 0 0 -6.0709 5.4115 -7.3912 H 0 0 0 0 0 0 -5.8082 4.9705 -2.3132 H 0 0 0 0 0 0 -6.7599 4.7345 -4.6447 H 0 0 0 0 0 0 -2.3231 6.9964 -3.8966 H 0 0 0 0 0 0 -3.1010 4.4165 0.1473 H 0 0 0 0 0 0 -1.1551 4.3202 -1.3892 H 0 0 0 0 0 0 -2.2675 3.5628 -2.5263 H 0 0 0 0 0 0 0.1588 2.2892 -1.2996 H 0 0 0 0 0 0 -0.8191 0.9481 -1.8957 H 0 0 0 0 0 0 -0.5104 -0.1942 0.1559 H 0 0 0 0 0 0 0.7060 1.0299 0.5159 H 0 0 0 0 0 0 -2.1211 0.8400 1.4826 H 0 0 0 0 0 0 -0.7750 1.7058 2.2304 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC02353706 > 12_R_17_11_14_13 > -12.2497 > 8.24778e-05 > 1 > 10_R_7_11_26 > 12_R_17_11_14_13 > 10_R_7_11_26 > 12_R_17_11_14_13 > ZINC02353706-467 $$$$ ZINC02353707 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.5973 -0.3053 -0.3236 C 0 0 0 0 0 0 2.4400 0.9966 -0.8545 C 0 0 0 0 0 0 1.1364 1.3794 -1.2091 C 0 0 0 0 0 0 0.0385 0.5576 -1.0518 C 0 0 0 0 0 0 0.1695 -0.7345 -0.5197 C 0 0 0 0 0 0 1.4722 -1.1573 -0.1681 C 0 0 0 0 0 0 1.6978 -2.8174 0.4575 S 0 0 0 0 0 0 3.0516 -2.9382 1.0177 O 0 0 0 0 0 0 0.5122 -3.1778 1.2459 O 0 0 0 0 0 0 1.6501 -3.7726 -0.9627 N 0 0 2 0 0 0 2.7345 -3.6456 -1.9334 C 0 0 0 0 0 0 2.1513 -3.1911 -3.2769 C 0 0 2 0 0 0 1.5304 -3.9817 -3.7024 H 0 0 0 0 0 0 3.1906 -2.7591 -4.3070 C 0 0 0 0 0 0 2.3797 -1.8245 -5.1779 C 0 0 0 0 0 0 1.5019 -1.1167 -4.1500 C 0 0 0 0 0 0 1.3191 -2.0495 -3.0870 O 0 0 0 0 0 0 -1.0793 1.2058 -1.4936 O 0 0 0 0 0 0 -0.7180 2.4503 -1.9417 C 0 0 0 0 0 0 -1.4722 3.2941 -2.4125 O 0 0 0 0 0 0 0.6533 2.5528 -1.7613 N 0 0 0 0 0 0 1.1730 3.3806 -2.0056 H 0 0 0 0 0 0 3.5765 -0.6631 -0.0392 H 0 0 0 0 0 0 3.2846 1.6576 -0.9849 H 0 0 0 0 0 0 -0.6801 -1.3898 -0.3979 H 0 0 0 0 0 0 0.7396 -3.6669 -1.4074 H 0 0 0 0 0 0 3.4749 -2.9309 -1.5717 H 0 0 0 0 0 0 3.2437 -4.6045 -2.0339 H 0 0 0 0 0 0 4.0045 -2.2106 -3.8305 H 0 0 0 0 0 0 3.6181 -3.5978 -4.8574 H 0 0 0 0 0 0 2.9919 -1.1360 -5.7612 H 0 0 0 0 0 0 1.7591 -2.3980 -5.8680 H 0 0 0 0 0 0 2.0106 -0.2366 -3.7546 H 0 0 0 0 0 0 0.5473 -0.7944 -4.5672 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC02353707 > 12_S_17_11_14_13 > -15.6899 > 0.000143438 > 1 > 10_S_7_11_26 > 12_S_17_11_14_13 > 10_S_7_11_26 > 12_S_17_11_14_13 > ZINC02353707-468 $$$$ ZINC02356867 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.5446 3.8280 0.3679 C 0 0 0 0 0 0 -1.1897 3.1562 0.2550 C 0 0 0 0 0 0 -1.0725 1.6956 0.6170 C 0 0 0 0 0 0 -2.1303 0.9899 1.0568 C 0 0 0 0 0 0 0.1740 1.0947 0.4951 N 0 0 0 0 0 0 0.3836 0.2167 0.9419 H 0 0 0 0 0 0 1.2357 1.9028 0.0578 N 0 0 0 0 0 0 2.5374 1.5457 -0.1057 C 0 0 0 0 0 0 3.1004 0.3290 0.0767 C 0 0 0 0 0 0 4.5173 -0.0611 -0.0118 C 0 0 0 0 0 0 5.5292 0.6615 0.6573 C 0 0 0 0 0 0 6.8721 0.2521 0.5685 C 0 0 0 0 0 0 7.2070 -0.8850 -0.1864 C 0 0 0 0 0 0 6.2163 -1.6251 -0.8590 C 0 0 0 0 0 0 4.8660 -1.2059 -0.7608 C 0 0 0 0 0 0 6.6467 -2.7249 -1.5731 O 0 0 0 0 0 0 5.6811 -3.4598 -2.3105 C 0 0 0 0 0 0 8.5008 -1.2945 -0.2801 O 0 0 0 0 0 0 3.1701 2.7766 -0.5659 C 0 0 0 0 0 0 4.3471 2.9289 -0.8869 O 0 0 0 0 0 0 2.1940 3.7692 -0.6091 N 0 0 0 0 0 0 1.0769 3.2336 -0.2450 C 0 0 0 0 0 0 -0.1810 3.8497 -0.1416 N 0 0 0 0 0 0 -3.2702 3.3314 -0.2758 H 0 0 0 0 0 0 -2.8985 3.7996 1.3982 H 0 0 0 0 0 0 -2.4825 4.8729 0.0616 H 0 0 0 0 0 0 -2.0352 -0.0543 1.3153 H 0 0 0 0 0 0 -3.1138 1.4219 1.1698 H 0 0 0 0 0 0 2.4511 -0.4680 0.4031 H 0 0 0 0 0 0 5.2833 1.5339 1.2453 H 0 0 0 0 0 0 7.6449 0.8088 1.0779 H 0 0 0 0 0 0 4.0791 -1.7479 -1.2613 H 0 0 0 0 0 0 5.1882 -2.8347 -3.0565 H 0 0 0 0 0 0 6.1754 -4.2749 -2.8391 H 0 0 0 0 0 0 4.9297 -3.9009 -1.6542 H 0 0 0 0 0 0 8.5314 -2.0607 -0.8368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 23 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC02356867 > 25.8592 > 3.57764e-05 > 1 > ZINC02356867-469 $$$$ ZINC02448030 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 3.5588 6.3793 -0.0716 C 0 0 0 0 0 0 2.2537 5.6826 0.0252 N 0 3 0 0 0 0 2.2838 4.3298 0.1084 C 0 0 0 0 0 0 1.1027 3.5678 0.2069 C 0 0 0 0 0 0 -0.1354 4.2428 0.2301 C 0 0 0 0 0 0 -0.1475 5.6476 0.1352 C 0 0 0 0 0 0 1.0685 6.3723 0.0309 C 0 0 0 0 0 0 1.0261 7.8551 -0.0647 C 0 0 0 0 0 0 -0.0402 8.5352 -0.0634 N 0 0 0 0 0 0 0.3243 9.9106 -0.1699 O 0 0 0 0 0 0 1.2078 2.0787 0.3397 C 0 0 0 0 0 0 2.2520 1.5794 0.7455 O 0 0 0 0 0 0 0.1577 1.3686 -0.0698 N 0 0 0 0 0 0 0.0690 -0.0817 -0.0903 C 0 0 0 0 0 0 -1.4138 -0.4855 -0.1211 C 0 0 0 0 0 0 -2.1450 0.4303 -0.9266 O 0 0 0 0 0 0 3.5928 6.9331 -1.0108 H 0 0 0 0 0 0 3.6631 7.0502 0.7821 H 0 0 0 0 0 0 4.3812 5.6632 -0.0567 H 0 0 0 0 0 0 3.2574 3.8591 0.1048 H 0 0 0 0 0 0 -1.0689 3.7009 0.3278 H 0 0 0 0 0 0 -1.0975 6.1719 0.1497 H 0 0 0 0 0 0 1.9849 8.3760 -0.1406 H 0 0 0 0 0 0 -0.5152 10.3563 -0.1613 H 0 0 0 0 0 0 -0.6725 1.8141 -0.4404 H 0 0 0 0 0 0 0.5740 -0.4411 -0.9882 H 0 0 0 0 0 0 0.5760 -0.5323 0.7656 H 0 0 0 0 0 0 -1.5251 -1.5025 -0.5020 H 0 0 0 0 0 0 -1.8308 -0.4745 0.8876 H 0 0 0 0 0 0 -3.0158 0.0797 -1.0646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M CHG 1 2 1 M END > ZINC02448030 > -12.3726 > 6.55521e-05 > 1 > ZINC02448030-470 $$$$ ZINC02451347 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -2.3329 1.6943 0.0491 C 0 0 0 0 0 0 -1.0589 2.3205 0.0144 O 0 0 0 0 0 0 0.0638 1.5216 0.0292 C 0 0 0 0 0 0 1.3057 2.1833 0.0150 C 0 0 0 0 0 0 2.5158 1.4552 0.0208 C 0 0 0 0 0 0 2.4714 0.0472 0.0681 C 0 0 0 0 0 0 1.2440 -0.6409 0.0825 C 0 0 0 0 0 0 0.0384 0.1045 0.0588 C 0 0 0 0 0 0 1.3076 -2.0172 0.1186 O 0 0 0 0 0 0 0.0913 -2.7484 0.1587 C 0 0 0 0 0 0 3.8400 2.1572 0.0214 C 0 0 0 0 0 0 4.8202 1.6772 0.5865 O 0 0 0 0 0 0 3.8879 3.2959 -0.6727 N 0 0 0 0 0 0 5.0188 4.2123 -0.7074 C 0 0 0 0 0 0 4.5479 5.5978 -0.2690 C 0 0 0 0 0 0 3.3867 5.9501 -0.4858 O 0 0 0 0 0 0 5.4428 6.3912 0.3330 N 0 0 0 0 0 0 5.0851 7.6756 0.7396 N 0 0 0 0 0 0 -2.4885 1.0588 -0.8237 H 0 0 0 0 0 0 -2.4620 1.1030 0.9566 H 0 0 0 0 0 0 -3.1093 2.4592 0.0417 H 0 0 0 0 0 0 1.3146 3.2642 0.0109 H 0 0 0 0 0 0 3.3941 -0.5160 0.0923 H 0 0 0 0 0 0 -0.9067 -0.4114 0.0683 H 0 0 0 0 0 0 0.3144 -3.8146 0.1960 H 0 0 0 0 0 0 -0.4925 -2.5029 1.0469 H 0 0 0 0 0 0 -0.5110 -2.5691 -0.7329 H 0 0 0 0 0 0 3.0274 3.6471 -1.0671 H 0 0 0 0 0 0 5.8391 3.8759 -0.0706 H 0 0 0 0 0 0 5.4003 4.2703 -1.7267 H 0 0 0 0 0 0 6.3885 6.0769 0.4999 H 0 0 0 0 0 0 4.2764 7.9607 0.1849 H 0 0 0 0 0 0 4.7795 7.6444 1.7109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC02451347 > -26.8668 > 5.95737e-05 > 1 > ZINC02451347-471 $$$$ ZINC02458953 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.2301 -0.2285 6.5261 C 0 0 0 0 0 0 -1.6156 -1.5217 5.3143 S 0 0 0 0 0 0 -2.7023 -2.3467 5.8509 O 0 0 0 0 0 0 -0.3563 -2.1187 4.8546 O 0 0 0 0 0 0 -2.2764 -0.6206 4.0246 N 0 0 1 0 0 0 -1.4543 -0.2521 2.8757 C 0 0 0 0 0 0 -1.3632 -1.4182 1.8764 C 0 0 0 0 0 0 -0.4592 -1.1145 0.7656 N 0 0 2 0 0 0 -0.8650 0.1164 -0.3577 S 0 0 0 0 0 0 -2.3321 0.2029 -0.3904 O 0 0 0 0 0 0 -0.0921 -0.1642 -1.5737 O 0 0 0 0 0 0 -0.2183 1.6046 0.4033 C 0 0 0 0 0 0 -1.0210 2.7600 0.4757 C 0 0 0 0 0 0 -0.5210 3.9173 1.1064 C 0 0 0 0 0 0 0.7744 3.9117 1.6637 C 0 0 0 0 0 0 1.5724 2.7513 1.5928 C 0 0 0 0 0 0 1.0746 1.5930 0.9624 C 0 0 0 0 0 0 -2.1447 0.2974 6.7894 H 0 0 0 0 0 0 -0.8123 -0.7068 7.4099 H 0 0 0 0 0 0 -0.5020 0.4559 6.0978 H 0 0 0 0 0 0 -3.2376 -0.8936 3.8207 H 0 0 0 0 0 0 -0.4619 0.0394 3.2241 H 0 0 0 0 0 0 -1.9043 0.6224 2.4070 H 0 0 0 0 0 0 -2.3491 -1.6626 1.4769 H 0 0 0 0 0 0 -0.9963 -2.3180 2.3712 H 0 0 0 0 0 0 -0.1846 -1.9497 0.2509 H 0 0 0 0 0 0 -2.0132 2.7497 0.0474 H 0 0 0 0 0 0 -1.1303 4.8083 1.1615 H 0 0 0 0 0 0 1.1577 4.8006 2.1450 H 0 0 0 0 0 0 2.5653 2.7495 2.0197 H 0 0 0 0 0 0 1.6727 0.6951 0.9018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02458953 > -85.2204 > 0.000198139 > 1 > 5_R_2_6_21 > 8_R_9_7_26 > 5_R_2_6_21 > 8_R_9_7_26 > ZINC02458953-472 $$$$ ZINC02458954 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -4.2539 2.9953 3.4643 C 0 0 0 0 0 0 -2.9963 2.7369 2.6602 C 0 0 0 0 0 0 -2.9364 1.6380 1.7761 C 0 0 0 0 0 0 -1.7665 1.3973 1.0284 C 0 0 0 0 0 0 -0.6597 2.2562 1.1696 C 0 0 0 0 0 0 -0.7142 3.3580 2.0446 C 0 0 0 0 0 0 -1.8848 3.5973 2.7920 C 0 0 0 0 0 0 0.8079 1.9751 0.1804 S 0 0 0 0 0 0 1.4346 0.7200 0.6130 O 0 0 0 0 0 0 1.5771 3.2260 0.1110 O 0 0 0 0 0 0 0.1809 1.6839 -1.3893 N 0 0 1 0 0 0 -0.0891 2.8066 -2.2893 C 0 0 0 0 0 0 -1.2355 3.6925 -1.7717 C 0 0 0 0 0 0 -1.5569 4.7376 -2.7392 N 0 0 2 0 0 0 -2.5741 4.4102 -4.0694 S 0 0 0 0 0 0 -2.1310 5.2817 -5.1621 O 0 0 0 0 0 0 -2.6529 2.9543 -4.2353 O 0 0 0 0 0 0 -4.1806 5.0094 -3.4785 C 0 0 0 0 0 0 -4.7823 2.0644 3.6726 H 0 0 0 0 0 0 -4.0163 3.4654 4.4191 H 0 0 0 0 0 0 -4.9248 3.6553 2.9140 H 0 0 0 0 0 0 -3.7840 0.9760 1.6680 H 0 0 0 0 0 0 -1.7080 0.5613 0.3465 H 0 0 0 0 0 0 0.1412 4.0121 2.1351 H 0 0 0 0 0 0 -1.9244 4.4421 3.4650 H 0 0 0 0 0 0 0.7381 0.9564 -1.8344 H 0 0 0 0 0 0 0.8243 3.3908 -2.4142 H 0 0 0 0 0 0 -0.3342 2.3986 -3.2703 H 0 0 0 0 0 0 -2.1293 3.0970 -1.5776 H 0 0 0 0 0 0 -0.9568 4.1751 -0.8356 H 0 0 0 0 0 0 -0.7993 5.3750 -2.9830 H 0 0 0 0 0 0 -4.1017 6.0682 -3.2439 H 0 0 0 0 0 0 -4.9101 4.8607 -4.2723 H 0 0 0 0 0 0 -4.4714 4.4408 -2.5986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02458954 > -87.6402 > 0.000214522 > 1 > 11_R_8_12_26 > 14_R_15_13_31 > 11_R_8_12_26 > 14_R_15_13_31 > ZINC02458954-473 $$$$ ZINC02465183 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9943 4.1495 3.2091 C 0 0 0 0 0 0 -1.2339 2.8803 2.8000 C 0 0 0 0 0 0 -1.0806 1.8932 3.9643 C 0 0 0 0 0 0 -1.9234 2.2173 1.6900 N 0 0 2 0 0 0 -1.3798 2.4799 0.0829 S 0 0 0 0 0 0 -1.0888 3.9144 -0.0503 O 0 0 0 0 0 0 -2.3443 1.8137 -0.8009 O 0 0 0 0 0 0 0.1625 1.5765 0.0373 C 0 0 0 0 0 0 0.1830 0.2267 0.4423 C 0 0 0 0 0 0 1.3966 -0.4909 0.4328 C 0 0 0 0 0 0 2.5807 0.1544 0.0211 C 0 0 0 0 0 0 2.5542 1.5116 -0.3798 C 0 0 0 0 0 0 1.3423 2.2289 -0.3715 C 0 0 0 0 0 0 3.7619 2.1318 -0.7841 N 0 0 0 0 0 0 4.9559 1.5141 -0.8128 C 0 0 0 0 0 0 5.9764 2.0993 -1.1670 O 0 0 0 0 0 0 4.9847 0.0041 -0.3676 C 0 0 0 0 0 0 3.8131 -0.5409 0.0043 N 0 0 0 0 0 0 6.0284 -0.6442 -0.3586 O 0 0 0 0 0 0 -3.0028 3.9234 3.5571 H 0 0 0 0 0 0 -1.4774 4.6715 4.0151 H 0 0 0 0 0 0 -2.0772 4.8477 2.3746 H 0 0 0 0 0 0 -0.2348 3.1704 2.4685 H 0 0 0 0 0 0 -0.5206 1.0083 3.6597 H 0 0 0 0 0 0 -0.5429 2.3491 4.7965 H 0 0 0 0 0 0 -2.0493 1.5608 4.3393 H 0 0 0 0 0 0 -2.9335 2.3476 1.7173 H 0 0 0 0 0 0 -0.7379 -0.2441 0.7562 H 0 0 0 0 0 0 1.4074 -1.5266 0.7411 H 0 0 0 0 0 0 1.2997 3.2663 -0.6711 H 0 0 0 0 0 0 3.7485 3.0962 -1.0732 H 0 0 0 0 0 0 3.8373 -1.5071 0.2849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 32 1 0 0 0 M END > ZINC02465183 > -2.36749 > 0.000108293 > 1 > 4_R_5_2_27 > 4_R_5_2_27 > ZINC02465183-474 $$$$ ZINC02472779 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.6259 2.8331 5.4681 C 0 0 0 0 0 0 1.9490 2.0208 4.5418 C 0 0 0 0 0 0 0.6450 2.3777 4.1552 C 0 0 0 0 0 0 -0.0169 3.5231 4.6664 C 0 0 0 0 0 0 0.6739 4.3357 5.6094 C 0 0 0 0 0 0 1.9917 3.9784 5.9921 C 0 0 0 0 0 0 0.0574 5.5438 6.1936 N 0 3 0 0 0 0 0.8115 6.4330 6.5807 O 0 0 0 0 0 0 -1.1617 5.5987 6.3063 O 0 5 0 0 0 0 -1.2729 3.6179 4.0839 N 0 0 0 0 0 0 -1.4341 2.6143 3.2766 N 0 0 0 0 0 0 -0.3030 1.8542 3.2940 N 0 0 0 0 0 0 -0.1978 0.6666 2.4451 C 0 0 1 0 0 0 0.8560 0.3892 2.3951 H 0 0 0 0 0 0 -1.0034 -0.5516 2.9521 C 0 0 0 0 0 0 -2.3178 -0.2419 3.3763 O 0 0 0 0 0 0 -0.6188 0.9580 1.1445 O 0 0 0 0 0 0 0.2416 1.8142 0.4016 C 0 0 0 0 0 0 -0.4462 2.0819 -0.9381 C 0 0 0 0 0 0 -1.5438 2.9316 -0.6959 O 0 0 0 0 0 0 3.6302 2.5815 5.7793 H 0 0 0 0 0 0 2.4287 1.1420 4.1369 H 0 0 0 0 0 0 2.5216 4.5938 6.7051 H 0 0 0 0 0 0 -1.0270 -1.3093 2.1678 H 0 0 0 0 0 0 -0.4679 -0.9789 3.8008 H 0 0 0 0 0 0 -2.7834 -1.0408 3.5726 H 0 0 0 0 0 0 1.1973 1.3155 0.2344 H 0 0 0 0 0 0 0.4470 2.7526 0.9200 H 0 0 0 0 0 0 0.2359 2.5759 -1.6311 H 0 0 0 0 0 0 -0.7776 1.1533 -1.4049 H 0 0 0 0 0 0 -2.0344 2.5570 0.0254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02472779 > 13_R_17_12_15_14 > 38.19 > 6.42025e-05 > 1 > 13_R_17_12_15_14 > 13_R_17_12_15_14 > ZINC02472779-475 $$$$ ZINC02509796 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.0977 2.1505 -0.8074 C 0 0 0 0 0 0 -0.0726 1.4455 -0.4162 O 0 0 0 0 0 0 0.0588 0.1066 -0.1035 C 0 0 0 0 0 0 1.2644 -0.6272 -0.1149 C 0 0 0 0 0 0 1.3179 -1.9271 0.2092 N 0 0 0 0 0 0 0.1688 -2.5042 0.5450 C 0 0 0 0 0 0 -1.0179 -1.9223 0.5929 N 0 0 0 0 0 0 -1.0819 -0.6262 0.2613 C 0 0 0 0 0 0 -2.2534 0.0226 0.3012 N 0 0 0 0 0 0 -3.8690 -0.5667 0.3115 S 0 0 0 0 0 0 -4.6824 0.5895 0.7186 O 0 0 0 0 0 0 -4.0774 -1.2115 -0.9942 O 0 0 0 0 0 0 -3.9046 -1.7913 1.6212 C 0 0 0 0 0 0 -3.8862 -3.1641 1.3071 C 0 0 0 0 0 0 -3.9072 -4.1175 2.3444 C 0 0 0 0 0 0 -3.9527 -3.6942 3.6889 C 0 0 0 0 0 0 -3.9755 -2.3184 3.9984 C 0 0 0 0 0 0 -3.9510 -1.3639 2.9619 C 0 0 0 0 0 0 -3.9750 -4.6001 4.6735 N 0 0 0 0 0 0 0.1578 -3.8114 0.8849 O 0 0 0 0 0 0 1.3876 -4.5274 0.8664 C 0 0 0 0 0 0 0.8365 3.1853 -1.0307 H 0 0 0 0 0 0 1.8422 2.1653 -0.0100 H 0 0 0 0 0 0 1.5412 1.7230 -1.7078 H 0 0 0 0 0 0 2.2086 -0.1766 -0.3810 H 0 0 0 0 0 0 -2.1624 0.9857 0.0241 H 0 0 0 0 0 0 -3.8395 -3.4742 0.2738 H 0 0 0 0 0 0 -3.8837 -5.1681 2.0952 H 0 0 0 0 0 0 -4.0111 -1.9840 5.0248 H 0 0 0 0 0 0 -3.9692 -0.3073 3.1834 H 0 0 0 0 0 0 -4.0491 -4.3304 5.6437 H 0 0 0 0 0 0 -3.9943 -5.5912 4.4808 H 0 0 0 0 0 0 1.2086 -5.5606 1.1622 H 0 0 0 0 0 0 1.8264 -4.5385 -0.1324 H 0 0 0 0 0 0 2.1069 -4.1007 1.5670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02509796 > -117.956 > 4.66944e-05 > 1 > ZINC02509796-476 $$$$ ZINC02510170 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 1.1276 5.6116 1.3072 C 0 0 0 0 0 0 0.8065 4.4890 2.1967 N 0 0 0 0 0 0 1.1770 4.7441 3.5945 C 0 0 0 0 0 0 -0.7526 3.7957 1.9704 S 0 0 0 0 0 0 -1.7135 4.8973 2.0916 O 0 0 0 0 0 0 -0.8337 2.6327 2.8659 O 0 0 0 0 0 0 -0.8645 3.2155 0.3916 O 0 0 0 0 0 0 -0.3974 1.9498 0.1815 C 0 0 0 0 0 0 -1.3052 0.8733 0.1090 C 0 0 0 0 0 0 -0.8365 -0.4409 -0.0912 C 0 0 0 0 0 0 0.5490 -0.6896 -0.2235 C 0 0 0 0 0 0 1.4574 0.3933 -0.1685 C 0 0 0 0 0 0 0.9841 1.7075 0.0273 C 0 0 0 0 0 0 1.0339 -2.0585 -0.4123 C 0 0 0 0 0 0 0.7683 -3.8418 -1.2505 H 0 0 0 0 0 0 2.0963 -2.5278 0.2741 N 0 0 0 0 0 0 2.4127 -3.8755 0.0402 O 0 0 0 0 0 0 0.5101 6.4778 1.5537 H 0 0 0 0 0 0 2.1775 5.8927 1.3942 H 0 0 0 0 0 0 0.9290 5.3427 0.2691 H 0 0 0 0 0 0 1.0671 3.8354 4.1882 H 0 0 0 0 0 0 2.2120 5.0775 3.6733 H 0 0 0 0 0 0 0.5254 5.5071 4.0244 H 0 0 0 0 0 0 -2.3648 1.0589 0.2263 H 0 0 0 0 0 0 -1.5512 -1.2528 -0.1194 H 0 0 0 0 0 0 2.5210 0.2329 -0.2832 H 0 0 0 0 0 0 1.6823 2.5329 0.0729 H 0 0 0 0 0 0 2.4324 -2.1979 1.1765 H 0 0 0 0 0 0 3.2501 -3.8647 -0.4129 H 0 0 0 0 0 0 0.4336 -2.8856 -1.2704 N 0 3 0 0 0 0 -0.3308 -2.6015 -1.8622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 16 1 0 0 0 14 30 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC02510170 > -0.3346 > 6.31902e-05 > 1 > ZINC02510170-477 $$$$ ZINC02521323 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.3491 3.9408 0.2983 C 0 0 0 0 0 0 -3.9842 2.5789 -0.0448 N 0 0 0 0 0 0 -2.9637 1.7806 0.4491 C 0 0 0 0 0 0 -3.0374 0.5844 -0.2112 C 0 0 0 0 0 0 -4.1461 0.7399 -1.0872 C 0 0 0 0 0 0 -4.7028 1.9343 -0.9901 N 0 0 0 0 0 0 -2.0154 2.2346 1.4695 C 0 0 0 0 0 0 -2.3812 2.9651 2.5293 N 0 0 0 0 0 0 -1.2335 3.2062 3.2446 N 0 0 0 0 0 0 -0.2564 2.6171 2.5572 C 0 0 0 0 0 0 -0.6818 2.0102 1.4319 N 0 0 0 0 0 0 0.1017 1.2966 0.4349 C 0 0 0 0 0 0 1.4409 2.6115 3.0402 S 0 0 0 0 0 0 1.3106 3.5825 4.5834 C 0 0 0 0 0 0 2.6320 3.8014 5.3213 C 0 0 0 0 0 0 2.6634 4.5128 6.3237 O 0 0 0 0 0 0 3.7273 3.1957 4.8424 N 0 0 0 0 0 0 4.9602 3.3401 5.4766 N 0 0 0 0 0 0 -3.4611 4.5729 0.3074 H 0 0 0 0 0 0 -5.0579 4.3421 -0.4272 H 0 0 0 0 0 0 -4.8087 3.9576 1.2868 H 0 0 0 0 0 0 -2.4020 -0.2774 -0.0810 H 0 0 0 0 0 0 -4.5581 0.0287 -1.7890 H 0 0 0 0 0 0 0.1551 0.2404 0.6987 H 0 0 0 0 0 0 1.1122 1.7017 0.3812 H 0 0 0 0 0 0 -0.3525 1.4009 -0.5505 H 0 0 0 0 0 0 0.8834 4.5601 4.3575 H 0 0 0 0 0 0 0.6221 3.0833 5.2660 H 0 0 0 0 0 0 3.6572 2.6133 4.0181 H 0 0 0 0 0 0 5.4411 4.1476 5.0843 H 0 0 0 0 0 0 4.7770 3.5557 6.4577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC02521323 > -5.29386 > 0.000138442 > 1 > ZINC02521323-478 $$$$ ZINC02521331 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.2525 0.9231 3.1102 C 0 0 0 0 0 0 4.1511 0.0478 2.3741 N 0 0 0 0 0 0 4.3644 -0.0428 1.0414 C 0 0 0 0 0 0 5.2900 -0.9474 0.7117 N 0 0 0 0 0 0 5.6881 -1.5170 1.8977 N 0 0 0 0 0 0 4.9783 -0.9059 2.8483 C 0 0 0 0 0 0 5.0919 -1.2780 4.5698 S 0 0 0 0 0 0 6.3881 -2.5635 4.5058 C 0 0 0 0 0 0 6.7629 -3.1547 5.8644 C 0 0 0 0 0 0 7.8304 -3.7491 6.0049 O 0 0 0 0 0 0 5.8889 -3.0095 6.8698 N 0 0 0 0 0 0 6.1547 -3.5402 8.1311 N 0 0 0 0 0 0 3.6719 0.8122 0.0156 C 0 0 0 0 0 0 2.2225 0.8613 0.1537 N 0 0 0 0 0 0 1.4086 1.9736 0.2193 C 0 0 0 0 0 0 0.1199 1.5319 0.3195 C 0 0 0 0 0 0 0.2398 0.1152 0.2864 C 0 0 0 0 0 0 1.4977 -0.2787 0.1819 N 0 0 0 0 0 0 2.2522 0.4890 3.1208 H 0 0 0 0 0 0 3.5947 1.0541 4.1364 H 0 0 0 0 0 0 3.2144 1.9045 2.6392 H 0 0 0 0 0 0 6.0581 -3.3793 3.8618 H 0 0 0 0 0 0 7.2872 -2.1429 4.0538 H 0 0 0 0 0 0 5.0252 -2.5065 6.7133 H 0 0 0 0 0 0 6.7878 -4.3309 8.0033 H 0 0 0 0 0 0 6.6594 -2.8471 8.6806 H 0 0 0 0 0 0 3.9043 0.4333 -0.9804 H 0 0 0 0 0 0 4.0729 1.8236 0.0748 H 0 0 0 0 0 0 1.8082 2.9772 0.1910 H 0 0 0 0 0 0 -0.7780 2.1270 0.3941 H 0 0 0 0 0 0 -0.5402 -0.6318 0.3318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M END > ZINC02521331 > -2.73456 > 0.000143503 > 1 > ZINC02521331-479 $$$$ ZINC02521333 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.8997 1.4226 -4.6222 C 0 0 0 0 0 0 4.7250 0.9989 -3.1914 C 0 0 0 0 0 0 5.3151 -0.1186 -2.5346 C 0 0 0 0 0 0 4.9559 -0.2118 -1.2645 N 0 0 0 0 0 0 4.1261 0.8352 -1.0666 N 0 0 0 0 0 0 3.9754 1.5882 -2.2120 C 0 0 0 0 0 0 3.5424 1.0587 0.2436 C 0 0 0 0 0 0 2.0490 1.1404 0.1651 C 0 0 0 0 0 0 1.3838 2.2976 0.1495 N 0 0 0 0 0 0 0.0551 1.9525 0.0634 N 0 0 0 0 0 0 0.0281 0.6176 0.0330 C 0 0 0 0 0 0 1.2508 0.0544 0.0879 N 0 0 0 0 0 0 1.6009 -1.3571 0.0690 C 0 0 0 0 0 0 -1.4405 -0.3545 -0.0640 S 0 0 0 0 0 0 -2.6703 0.9899 -0.2012 C 0 0 0 0 0 0 -4.1206 0.5234 -0.3313 C 0 0 0 0 0 0 -5.0052 1.3359 -0.5948 O 0 0 0 0 0 0 -4.3803 -0.7778 -0.1435 N 0 0 0 0 0 0 -5.6826 -1.2675 -0.2301 N 0 0 0 0 0 0 3.9946 1.8786 -5.0243 H 0 0 0 0 0 0 5.7030 2.1519 -4.7298 H 0 0 0 0 0 0 5.1447 0.5784 -5.2674 H 0 0 0 0 0 0 5.9894 -0.8597 -2.9400 H 0 0 0 0 0 0 3.3489 2.4697 -2.2317 H 0 0 0 0 0 0 3.9374 1.9927 0.6442 H 0 0 0 0 0 0 3.8380 0.2631 0.9283 H 0 0 0 0 0 0 0.9814 -1.8845 -0.6567 H 0 0 0 0 0 0 2.6439 -1.4972 -0.2135 H 0 0 0 0 0 0 1.4368 -1.7876 1.0568 H 0 0 0 0 0 0 -2.5999 1.6341 0.6757 H 0 0 0 0 0 0 -2.4325 1.6053 -1.0695 H 0 0 0 0 0 0 -3.6228 -1.4129 0.0727 H 0 0 0 0 0 0 -6.3154 -0.4926 -0.0262 H 0 0 0 0 0 0 -5.8658 -1.5509 -1.1909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC02521333 > -6.36692 > 0.000136134 > 1 > ZINC02521333-480 $$$$ ZINC02525187 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.2399 0.2364 -4.5408 C 0 0 0 0 0 0 0.0082 1.0850 -4.8197 C 0 0 0 0 0 0 -0.4023 1.3722 -6.0688 C 0 0 0 0 0 0 -0.7599 1.6093 -3.6623 C 0 0 0 0 0 0 -1.7710 2.3054 -3.7668 O 0 0 0 0 0 0 -0.2320 1.2416 -2.4812 O 0 0 0 0 0 0 -0.8570 1.6671 -1.2781 C 0 0 0 0 0 0 -0.0849 1.1313 -0.0684 C 0 0 0 0 0 0 -0.7148 1.5598 1.2431 C 0 0 0 0 0 0 -0.3000 2.7195 1.7467 N 0 0 0 0 0 0 -0.9132 3.0123 2.8755 C 0 0 0 0 0 0 -1.8532 2.3348 3.5054 N 0 0 0 0 0 0 -2.1479 1.2180 2.8689 C 0 0 0 0 0 0 -1.6515 0.7555 1.7394 N 0 0 0 0 0 0 -3.1050 0.4434 3.4420 N 0 0 0 0 0 0 -0.5337 4.1800 3.4558 N 0 0 0 0 0 0 0.9704 -0.6545 -3.9725 H 0 0 0 0 0 0 1.7151 -0.0871 -5.4670 H 0 0 0 0 0 0 1.9738 0.8036 -3.9671 H 0 0 0 0 0 0 -1.2802 1.9770 -6.2514 H 0 0 0 0 0 0 0.1332 1.0069 -6.9318 H 0 0 0 0 0 0 -1.8870 1.3083 -1.2499 H 0 0 0 0 0 0 -0.8900 2.7572 -1.2445 H 0 0 0 0 0 0 -0.0429 0.0424 -0.1067 H 0 0 0 0 0 0 0.9473 1.4814 -0.1013 H 0 0 0 0 0 0 -3.5093 -0.2809 2.8732 H 0 0 0 0 0 0 -3.6584 0.8639 4.1692 H 0 0 0 0 0 0 -1.1267 4.5430 4.1828 H 0 0 0 0 0 0 0.0003 4.8193 2.8921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC02525187 > -216.364 > 9.64296e-05 > 1 > ZINC02525187-481 $$$$ ZINC02526496 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -6.2498 -1.7185 -1.2892 C 0 0 0 0 0 0 -6.2942 -0.7216 -0.1134 C 0 0 0 0 0 0 -6.8439 -1.4418 1.1345 C 0 0 0 0 0 0 -7.2463 0.4436 -0.4793 C 0 0 0 0 0 0 -4.8492 -0.2497 0.1885 C 0 0 0 0 0 0 -4.0050 -1.0934 0.4836 O 0 0 0 0 0 0 -4.6078 1.0689 0.0848 N 0 0 0 0 0 0 -3.4215 1.8005 0.3290 C 0 0 0 0 0 0 -3.4624 3.1494 -0.0705 C 0 0 0 0 0 0 -2.3402 3.9770 0.1316 C 0 0 0 0 0 0 -1.2050 3.4232 0.7590 C 0 0 0 0 0 0 -1.2498 2.0724 1.1328 C 0 0 0 0 0 0 -2.3218 1.2910 0.9212 N 0 0 0 0 0 0 -2.3849 5.4192 -0.2838 C 0 0 0 0 0 0 -3.4498 6.0329 -0.3557 O 0 0 0 0 0 0 -1.2091 5.9570 -0.6341 N 0 0 0 0 0 0 -1.1242 7.2774 -1.0812 N 0 0 0 0 0 0 -5.6183 -2.5791 -1.0611 H 0 0 0 0 0 0 -7.2425 -2.1007 -1.5276 H 0 0 0 0 0 0 -5.8492 -1.2545 -2.1914 H 0 0 0 0 0 0 -6.8773 -0.7755 1.9976 H 0 0 0 0 0 0 -7.8537 -1.8173 0.9682 H 0 0 0 0 0 0 -6.2225 -2.2958 1.4104 H 0 0 0 0 0 0 -6.9220 0.9689 -1.3789 H 0 0 0 0 0 0 -8.2525 0.0726 -0.6779 H 0 0 0 0 0 0 -7.3332 1.1690 0.3312 H 0 0 0 0 0 0 -5.3985 1.6115 -0.2131 H 0 0 0 0 0 0 -4.3440 3.5691 -0.5349 H 0 0 0 0 0 0 -0.3225 4.0052 0.9775 H 0 0 0 0 0 0 -0.4052 1.6084 1.6204 H 0 0 0 0 0 0 -0.3764 5.3865 -0.6140 H 0 0 0 0 0 0 -2.0209 7.5218 -1.5040 H 0 0 0 0 0 0 -0.9987 7.8931 -0.2794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC02526496 > -34.7798 > 0.000119443 > 1 > ZINC02526496-482 $$$$ ZINC02532399 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.6447 0.4744 0.6160 C 0 0 0 0 0 0 -0.1987 1.2970 1.5938 C 0 0 0 0 0 0 0.1666 2.4533 1.8053 O 0 0 0 0 0 0 -1.2953 0.7378 2.1805 N 0 0 0 0 0 0 -2.0841 1.5047 3.0996 C 0 0 0 0 0 0 -2.2748 1.0611 4.4295 C 0 0 0 0 0 0 -3.0707 1.8038 5.3226 C 0 0 0 0 0 0 -3.6816 2.9985 4.8979 C 0 0 0 0 0 0 -3.4956 3.4509 3.5782 C 0 0 0 0 0 0 -2.7026 2.7075 2.6829 C 0 0 0 0 0 0 -1.6530 -0.6803 1.9284 C 0 0 1 0 0 0 -1.5340 -0.9187 0.8713 H 0 0 0 0 0 0 -0.8583 -1.6859 2.7890 C 0 0 0 0 0 0 -1.9015 -2.5607 3.4545 C 0 0 0 0 0 0 -1.5748 -3.5178 4.2336 N 0 0 0 0 0 0 -2.7176 -4.1886 4.7753 O 0 0 0 0 0 0 -3.2472 -2.0899 3.0501 C 0 0 0 0 0 0 -3.0908 -1.0426 2.2303 C 0 0 0 0 0 0 -4.4549 -2.6267 3.4593 N 0 0 0 0 0 0 -5.6441 -1.9380 3.1508 O 0 0 0 0 0 0 1.0119 -0.4396 1.0801 H 0 0 0 0 0 0 1.5138 1.0510 0.2981 H 0 0 0 0 0 0 0.0726 0.2255 -0.2771 H 0 0 0 0 0 0 -1.8150 0.1491 4.7777 H 0 0 0 0 0 0 -3.2131 1.4552 6.3351 H 0 0 0 0 0 0 -4.2911 3.5682 5.5843 H 0 0 0 0 0 0 -3.9599 4.3697 3.2513 H 0 0 0 0 0 0 -2.5661 3.0688 1.6737 H 0 0 0 0 0 0 -0.1958 -2.3013 2.1801 H 0 0 0 0 0 0 -0.2564 -1.1948 3.5544 H 0 0 0 0 0 0 -2.3143 -4.8570 5.3139 H 0 0 0 0 0 0 -3.9080 -0.4876 1.7924 H 0 0 0 0 0 0 -4.4877 -3.2259 4.2803 H 0 0 0 0 0 0 -6.0417 -2.4052 2.4292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC02532399 > 11_S_4_18_13_12 > 56.4775 > 0.00014207 > 1 > 11_S_4_18_13_12 > 11_S_4_18_13_12 > ZINC02532399-483 $$$$ ZINC02532896 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.9361 1.6486 -0.9014 C 0 0 0 0 0 0 0.3022 0.9758 -0.8538 C 0 0 0 0 0 0 1.4788 1.6898 -0.5494 C 0 0 0 0 0 0 1.4096 3.0751 -0.2995 C 0 0 0 0 0 0 0.1726 3.7478 -0.3321 C 0 0 0 0 0 0 -1.0026 3.0324 -0.6384 C 0 0 0 0 0 0 2.9078 3.9852 0.0725 S 0 0 0 0 0 0 2.5520 5.1505 0.8949 O 0 0 0 0 0 0 3.9274 3.0273 0.5246 O 0 0 0 0 0 0 3.4140 4.5787 -1.4780 N 0 0 2 0 0 0 2.7588 5.7623 -2.0690 C 0 0 0 0 0 0 1.7723 5.3668 -3.1835 C 0 0 0 0 0 0 2.4371 4.4572 -4.2259 C 0 0 0 0 0 0 3.0331 3.2158 -3.5372 C 0 0 2 0 0 0 2.2199 2.6660 -3.0648 H 0 0 0 0 0 0 4.0383 3.6545 -2.4492 C 0 0 0 0 0 0 3.7060 2.2873 -4.5580 C 0 0 0 0 0 0 4.6307 2.6979 -5.2581 O 0 0 0 0 0 0 3.2389 1.0346 -4.6505 N 0 0 0 0 0 0 3.7927 0.1428 -5.5662 N 0 0 0 0 0 0 -1.8397 1.1001 -1.1290 H 0 0 0 0 0 0 0.3471 -0.0878 -1.0406 H 0 0 0 0 0 0 2.4339 1.1866 -0.5003 H 0 0 0 0 0 0 0.1377 4.8075 -0.1228 H 0 0 0 0 0 0 -1.9545 3.5437 -0.6648 H 0 0 0 0 0 0 2.2535 6.3421 -1.2955 H 0 0 0 0 0 0 3.5328 6.4140 -2.4765 H 0 0 0 0 0 0 0.9064 4.8624 -2.7562 H 0 0 0 0 0 0 1.3887 6.2656 -3.6680 H 0 0 0 0 0 0 1.7096 4.1614 -4.9828 H 0 0 0 0 0 0 3.2213 5.0090 -4.7476 H 0 0 0 0 0 0 4.8904 4.1596 -2.9078 H 0 0 0 0 0 0 4.4497 2.7878 -1.9300 H 0 0 0 0 0 0 2.4666 0.7214 -4.0801 H 0 0 0 0 0 0 4.1935 0.6933 -6.3273 H 0 0 0 0 0 0 4.5675 -0.3489 -5.1240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02532896 > 14_R_17_16_13_15 > 9.33194 > 7.42219e-05 > 1 > 10_R_7_16_11 > 14_R_17_16_13_15 > 10_R_7_16_11 > 14_R_17_16_13_15 > ZINC02532896-484 $$$$ ZINC02535149 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2168 -0.2048 0.2031 C 0 0 0 0 0 0 -1.2417 0.7888 1.3241 C 0 0 0 0 0 0 -0.1618 1.2444 2.1300 C 0 0 0 0 0 0 -0.7340 2.1399 2.9892 C 0 0 0 0 0 0 -2.0816 2.1807 2.6839 N 0 0 0 0 0 0 -2.3870 1.3574 1.6576 N 0 0 0 0 0 0 -3.1322 2.9789 3.2928 C 0 0 0 0 0 0 -3.0543 4.3619 2.8588 N 0 0 0 0 0 0 -3.0569 4.8481 1.5684 C 0 0 0 0 0 0 -2.9775 6.2093 1.6479 C 0 0 0 0 0 0 -2.9374 6.4720 3.0475 C 0 0 0 0 0 0 -2.9869 5.3574 3.7725 N 0 0 0 0 0 0 -2.8499 7.8790 3.5694 C 0 0 0 0 0 0 -2.7874 8.8582 2.8240 O 0 0 0 0 0 0 -2.8484 7.9644 4.9041 N 0 0 0 0 0 0 -2.7651 9.1958 5.5587 N 0 0 0 0 0 0 -0.1256 2.9685 4.0717 C 0 0 0 0 0 0 -1.8764 -1.0466 0.4138 H 0 0 0 0 0 0 -0.2131 -0.5987 0.0459 H 0 0 0 0 0 0 -1.5463 0.2518 -0.7301 H 0 0 0 0 0 0 0.8781 0.9580 2.0803 H 0 0 0 0 0 0 -4.1083 2.5767 3.0185 H 0 0 0 0 0 0 -3.0438 2.9203 4.3780 H 0 0 0 0 0 0 -3.1082 4.1834 0.7167 H 0 0 0 0 0 0 -2.9520 6.9232 0.8375 H 0 0 0 0 0 0 -2.8962 7.1020 5.4318 H 0 0 0 0 0 0 -2.3230 9.8575 4.9193 H 0 0 0 0 0 0 -3.7069 9.5394 5.7382 H 0 0 0 0 0 0 -0.2813 4.0306 3.8799 H 0 0 0 0 0 0 -0.5683 2.7308 5.0388 H 0 0 0 0 0 0 0.9478 2.7941 4.1407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02535149 > 14.5383 > 8.09629e-05 > 1 > ZINC02535149-485 $$$$ ZINC02536992 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6352 6.6247 -3.9790 C 0 0 0 0 0 0 1.6499 6.3555 -2.8769 C 0 0 0 0 0 0 0.4053 6.9807 -2.5796 C 0 0 0 0 0 0 -0.0897 6.3512 -1.4689 C 0 0 0 0 0 0 0.8610 5.3950 -1.1412 N 0 0 0 0 0 0 1.9096 5.3956 -2.0008 N 0 0 0 0 0 0 0.8563 4.4274 -0.0553 C 0 0 0 0 0 0 -0.0455 3.3272 -0.3430 N 0 0 0 0 0 0 0.0037 2.4436 -1.4004 C 0 0 0 0 0 0 -1.0438 1.5795 -1.2551 C 0 0 0 0 0 0 -1.6862 2.0119 -0.0594 C 0 0 0 0 0 0 -1.0804 3.0633 0.4869 N 0 0 0 0 0 0 -2.9072 1.3063 0.4620 C 0 0 0 0 0 0 -3.4164 0.3488 -0.1226 O 0 0 0 0 0 0 -3.3798 1.8102 1.6072 N 0 0 0 0 0 0 -4.5142 1.2800 2.2268 N 0 0 0 0 0 0 -1.3576 6.5518 -0.6944 C 0 0 0 0 0 0 -0.2243 8.0846 -3.3253 N 0 3 0 0 0 0 0.3508 8.5126 -4.3196 O 0 0 0 0 0 0 -1.2930 8.5244 -2.9153 O 0 5 0 0 0 0 2.9964 7.6521 -3.9369 H 0 0 0 0 0 0 3.5025 5.9670 -3.9141 H 0 0 0 0 0 0 2.1778 6.4730 -4.9566 H 0 0 0 0 0 0 0.5670 4.9222 0.8725 H 0 0 0 0 0 0 1.8614 4.0287 0.0894 H 0 0 0 0 0 0 0.7716 2.5127 -2.1589 H 0 0 0 0 0 0 -1.3222 0.7562 -1.8971 H 0 0 0 0 0 0 -2.8972 2.6034 2.0097 H 0 0 0 0 0 0 -5.0740 0.8195 1.5081 H 0 0 0 0 0 0 -4.2252 0.5593 2.8860 H 0 0 0 0 0 0 -1.3982 7.5583 -0.2779 H 0 0 0 0 0 0 -2.2250 6.4239 -1.3421 H 0 0 0 0 0 0 -1.4614 5.8479 0.1298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02536992 > 27.796 > 0.000123608 > 1 > ZINC02536992-486 $$$$ ZINC02537711 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.1187 4.5353 0.8370 C 0 0 0 0 0 0 0.2552 3.3864 0.6741 N 0 0 0 0 0 0 -1.0876 3.3557 0.3509 C 0 0 0 0 0 0 -1.4125 2.0362 0.3276 C 0 0 0 0 0 0 -0.2291 1.3096 0.5978 C 0 0 0 0 0 0 0.7763 2.1443 0.8423 N 0 0 0 0 0 0 -3.0405 1.3610 -0.0248 S 0 0 0 0 0 0 -3.8119 2.4946 -0.5548 O 0 0 0 0 0 0 -2.8090 0.1402 -0.8087 O 0 0 0 0 0 0 -3.7138 0.9196 1.5097 N 0 0 1 0 0 0 -3.3371 -0.3611 2.1413 C 0 0 0 0 0 0 -2.2909 -0.1629 3.2543 C 0 0 0 0 0 0 -2.7322 0.9098 4.2595 C 0 0 0 0 0 0 -3.0341 2.2275 3.5239 C 0 0 1 0 0 0 -2.1224 2.5635 3.0296 H 0 0 0 0 0 0 -4.1195 1.9856 2.4501 C 0 0 0 0 0 0 -3.4686 3.3184 4.5127 C 0 0 0 0 0 0 -4.5425 3.2283 5.1061 O 0 0 0 0 0 0 -2.6337 4.3510 4.6935 N 0 0 0 0 0 0 -2.9584 5.3721 5.5838 N 0 0 0 0 0 0 1.9117 4.5057 0.0890 H 0 0 0 0 0 0 0.5495 5.4569 0.7141 H 0 0 0 0 0 0 1.5672 4.5221 1.8307 H 0 0 0 0 0 0 -1.6868 4.2360 0.1703 H 0 0 0 0 0 0 -0.0783 0.2409 0.6456 H 0 0 0 0 0 0 -4.2369 -0.8129 2.5608 H 0 0 0 0 0 0 -2.9711 -1.0618 1.3895 H 0 0 0 0 0 0 -1.3306 0.1141 2.8217 H 0 0 0 0 0 0 -2.1244 -1.1084 3.7722 H 0 0 0 0 0 0 -1.9547 1.0599 5.0095 H 0 0 0 0 0 0 -3.6200 0.5692 4.7958 H 0 0 0 0 0 0 -4.3344 2.9045 1.9026 H 0 0 0 0 0 0 -5.0585 1.6919 2.9228 H 0 0 0 0 0 0 -1.7414 4.3896 4.2221 H 0 0 0 0 0 0 -3.5345 6.0609 5.1028 H 0 0 0 0 0 0 -3.5420 4.9679 6.3178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02537711 > 14_S_17_16_13_15 > -10.0273 > 8.01921e-05 > 1 > 10_S_7_16_11 > 14_S_17_16_13_15 > 10_S_7_16_11 > 14_S_17_16_13_15 > ZINC02537711-487 $$$$ ZINC02541282 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.8076 -2.4288 8.9684 C 0 0 0 0 0 0 -4.8820 -2.5256 7.4413 C 0 0 0 0 0 0 -3.9047 -1.6609 6.7964 N 0 0 0 0 0 0 -3.7548 -1.5560 5.4601 C 0 0 0 0 0 0 -2.7525 -0.6667 4.9178 C 0 0 0 0 0 0 -2.6503 -0.6074 3.5717 C 0 0 0 0 0 0 -3.4584 -1.3649 2.7366 N 0 0 0 0 0 0 -4.4395 -2.2087 3.2937 C 0 0 0 0 0 0 -5.1824 -2.8747 2.5785 O 0 0 0 0 0 0 -4.5234 -2.2626 4.6550 N 0 0 0 0 0 0 -3.3856 -1.2801 1.2279 C 0 0 2 0 0 0 -4.4151 -1.1220 0.8966 H 0 0 0 0 0 0 -2.7318 -2.5391 0.6415 C 0 0 0 0 0 0 -1.2923 -2.1018 0.4974 C 0 0 2 0 0 0 -0.7877 -2.1676 1.4629 H 0 0 0 0 0 0 -1.4664 -0.6376 0.0811 C 0 0 1 0 0 0 -1.7489 -0.5875 -0.9725 H 0 0 0 0 0 0 -2.5691 -0.1992 0.8747 O 0 0 0 0 0 0 -0.2312 0.2335 0.3603 C 0 0 0 0 0 0 -0.3586 1.4890 -0.2811 O 0 0 0 0 0 0 -0.6119 -2.8797 -0.4713 O 0 0 0 0 0 0 -5.5478 -3.0848 9.4281 H 0 0 0 0 0 0 -3.8279 -2.7300 9.3408 H 0 0 0 0 0 0 -5.0097 -1.4149 9.3150 H 0 0 0 0 0 0 -5.8808 -2.2526 7.0961 H 0 0 0 0 0 0 -4.7121 -3.5552 7.1215 H 0 0 0 0 0 0 -3.3504 -1.1130 7.4347 H 0 0 0 0 0 0 -2.0998 -0.0605 5.5283 H 0 0 0 0 0 0 -1.9104 0.0615 3.1597 H 0 0 0 0 0 0 -3.1848 -2.7280 -0.3328 H 0 0 0 0 0 0 -2.8728 -3.4194 1.2690 H 0 0 0 0 0 0 0.6571 -0.2599 -0.0372 H 0 0 0 0 0 0 -0.0765 0.3659 1.4312 H 0 0 0 0 0 0 0.4310 1.9892 -0.1428 H 0 0 0 0 0 0 -0.6172 -3.7859 -0.1987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02541282 > 11_S_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 6.001 > 0.000105737 > 1 > 11_S_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_7_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC02541282-488 $$$$ ZINC02541309 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.0920 6.4991 -5.3702 C 0 0 0 0 0 0 -3.8488 5.3656 -4.3998 C 0 0 0 0 0 0 -2.6947 4.8566 -3.9605 C 0 0 0 0 0 0 -3.0621 3.8080 -3.0710 C 0 0 0 0 0 0 -2.3586 2.9421 -2.3305 C 0 0 0 0 0 0 -3.0545 2.0208 -1.5572 N 0 0 0 0 0 0 -4.4926 1.9834 -1.5542 C 0 0 0 0 0 0 -5.0729 1.1494 -0.8610 O 0 0 0 0 0 0 -5.1932 2.9157 -2.3411 N 0 0 0 0 0 0 -4.5121 3.7419 -3.0311 C 0 0 0 0 0 0 -4.9524 4.7378 -3.8749 O 0 0 0 0 0 0 -2.3146 1.0060 -0.7133 C 0 0 2 0 0 0 -2.7994 0.0463 -0.9080 H 0 0 0 0 0 0 -2.3233 1.4179 0.7644 C 0 0 0 0 0 0 -0.9526 2.0394 0.9261 C 0 0 2 0 0 0 -0.9675 3.0697 0.5666 H 0 0 0 0 0 0 -0.1087 1.1621 -0.0044 C 0 0 1 0 0 0 0.0846 0.1984 0.4714 H 0 0 0 0 0 0 -0.9767 0.9677 -1.1201 O 0 0 0 0 0 0 1.2007 1.8266 -0.4606 C 0 0 0 0 0 0 2.0579 0.8772 -1.0687 O 0 0 0 0 0 0 -0.5296 1.9930 2.2757 O 0 0 0 0 0 0 -5.0950 6.9060 -5.2380 H 0 0 0 0 0 0 -3.3721 7.3023 -5.2120 H 0 0 0 0 0 0 -3.9974 6.1447 -6.3968 H 0 0 0 0 0 0 -1.6965 5.1709 -4.2262 H 0 0 0 0 0 0 -1.2796 2.9630 -2.3482 H 0 0 0 0 0 0 -3.1484 2.0867 1.0110 H 0 0 0 0 0 0 -2.4145 0.5109 1.3642 H 0 0 0 0 0 0 1.0013 2.6528 -1.1433 H 0 0 0 0 0 0 1.7182 2.2394 0.4065 H 0 0 0 0 0 0 2.8619 1.3040 -1.3205 H 0 0 0 0 0 0 -1.1427 2.4791 2.8068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC02541309 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 46.782 > 0.000112472 > 1 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > 12_S_19_6_14_13 > 15_R_22_17_14_16 > 17_S_19_15_20_18 > ZINC02541309-489 $$$$ ZINC02541311 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.2067 1.2485 -0.4720 C 0 0 0 0 0 0 -0.7841 1.7287 -0.2901 C 0 0 0 0 0 0 0.3502 1.0113 -0.3631 C 0 0 0 0 0 0 1.4218 1.9346 -0.1081 C 0 0 0 0 0 0 2.7628 1.8452 -0.0388 C 0 0 0 0 0 0 3.5118 2.9873 0.2393 N 0 0 0 0 0 0 2.8656 4.2321 0.4738 C 0 0 0 0 0 0 3.5190 5.2368 0.7380 O 0 0 0 0 0 0 1.4968 4.2819 0.3872 N 0 0 0 0 0 0 0.8085 3.1991 0.1135 C 0 0 0 0 0 0 -0.5194 3.0598 -0.0039 N 0 0 0 0 0 0 -1.2189 3.7771 0.1129 H 0 0 0 0 0 0 5.0176 2.9529 0.3696 C 0 0 2 0 0 0 5.2389 3.4547 1.3150 H 0 0 0 0 0 0 5.6850 3.6037 -0.8498 C 0 0 0 0 0 0 5.9740 2.4038 -1.7224 C 0 0 2 0 0 0 5.0681 2.1059 -2.2534 H 0 0 0 0 0 0 6.3493 1.3546 -0.6708 C 0 0 1 0 0 0 7.3664 1.5374 -0.3178 H 0 0 0 0 0 0 5.4374 1.6179 0.3956 O 0 0 0 0 0 0 6.1901 -0.0936 -1.1606 C 0 0 0 0 0 0 6.7968 -0.9910 -0.2493 O 0 0 0 0 0 0 7.0197 2.6731 -2.6389 O 0 0 0 0 0 0 -2.4415 0.4762 0.2611 H 0 0 0 0 0 0 -2.9215 2.0627 -0.3497 H 0 0 0 0 0 0 -2.3387 0.8258 -1.4685 H 0 0 0 0 0 0 0.4398 -0.0452 -0.5669 H 0 0 0 0 0 0 3.2269 0.8836 -0.1937 H 0 0 0 0 0 0 5.0574 4.3605 -1.3209 H 0 0 0 0 0 0 6.6088 4.0761 -0.5128 H 0 0 0 0 0 0 5.1399 -0.3477 -1.3045 H 0 0 0 0 0 0 6.6862 -0.2060 -2.1258 H 0 0 0 0 0 0 6.7334 -1.8696 -0.5910 H 0 0 0 0 0 0 6.7589 3.3856 -3.2046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC02541311 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 29.3531 > 8.53826e-05 > 1 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > 13_S_20_6_15_14 > 16_R_23_18_15_17 > 18_S_20_16_21_19 > ZINC02541311-490 $$$$ ZINC02545756 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.6920 0.1959 1.0014 C 0 0 0 0 0 0 1.6675 1.1888 0.4186 C 0 0 0 0 0 0 0.6031 1.7340 1.4132 C 0 0 2 0 0 0 -0.2431 0.5929 1.9981 C 0 0 0 0 0 0 -0.2699 2.8280 0.8006 C 0 0 0 0 0 0 -1.2421 3.6775 1.3105 C 0 0 0 0 0 0 -1.7197 4.3039 0.1571 N 0 0 0 0 0 0 -1.0577 3.9155 -0.9475 N 0 0 0 0 0 0 -0.2037 3.0266 -0.5811 N 0 0 0 0 0 0 -2.7731 5.2271 -0.0070 C 0 0 0 0 0 0 -2.5656 6.6345 -0.0702 C 0 0 0 0 0 0 -3.7018 7.2517 -0.2581 N 0 0 0 0 0 0 -4.6577 6.2223 -0.3122 O 0 0 0 0 0 0 -4.0487 4.9645 -0.1577 N 0 0 0 0 0 0 -1.3546 7.3327 0.0424 N 0 0 0 0 0 0 -1.8610 3.9276 2.6812 C 0 0 1 0 0 0 -3.1041 3.0445 2.8795 C 0 0 0 0 0 0 -0.9131 3.8198 3.8974 C 0 0 0 0 0 0 0.2325 4.8510 3.9075 C 0 0 0 0 0 0 -2.3524 5.2488 2.7902 O 0 0 0 0 0 0 1.3470 2.3473 2.4340 O 0 0 0 0 0 0 3.2248 0.6170 1.8542 H 0 0 0 0 0 0 2.2206 -0.7313 1.3243 H 0 0 0 0 0 0 3.4362 -0.0680 0.2501 H 0 0 0 0 0 0 2.2232 2.0237 -0.0113 H 0 0 0 0 0 0 1.1629 0.7097 -0.4220 H 0 0 0 0 0 0 0.3713 -0.1679 2.4768 H 0 0 0 0 0 0 -0.9325 0.9483 2.7575 H 0 0 0 0 0 0 -0.8308 0.1074 1.2187 H 0 0 0 0 0 0 -0.6064 6.8521 0.5199 H 0 0 0 0 0 0 -1.4269 8.3195 0.2332 H 0 0 0 0 0 0 -2.8613 1.9852 2.8297 H 0 0 0 0 0 0 -3.5822 3.2189 3.8438 H 0 0 0 0 0 0 -3.8526 3.2317 2.1087 H 0 0 0 0 0 0 -1.4796 3.9472 4.8209 H 0 0 0 0 0 0 -0.5112 2.8130 3.9762 H 0 0 0 0 0 0 0.7813 4.8552 2.9671 H 0 0 0 0 0 0 -0.1403 5.8626 4.0680 H 0 0 0 0 0 0 0.9411 4.6319 4.7062 H 0 0 0 0 0 0 -2.6860 5.3730 3.6665 H 0 0 0 0 0 0 1.8355 3.0497 2.0323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 M END > ZINC02545756 > 3_R_21_5_2_4 > 16_R_20_6_18_17 > -14.9627 > 0.000197953 > 1 > 3_R_21_5_2_4 > 16_R_20_6_18_17 > 3_R_21_5_2_4 > 16_R_20_6_18_17 > ZINC02545756-491 $$$$ ZINC02552512 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -9.0021 0.6396 0.0542 C 0 0 0 0 0 0 -8.1699 1.3840 -0.9974 C 0 0 0 0 0 0 -6.9460 1.9167 -0.4323 N 0 0 0 0 0 0 -5.6465 1.5114 -0.6540 C 0 0 0 0 0 0 -4.8576 2.3251 0.1048 C 0 0 0 0 0 0 -5.7547 3.2121 0.7668 C 0 0 0 0 0 0 -7.0118 2.9554 0.4314 N 0 0 0 0 0 0 -5.4649 4.3254 1.7314 C 0 0 0 0 0 0 -3.4065 2.2757 0.2001 C 0 0 0 0 0 0 -2.4898 1.4603 -0.3991 C 0 0 0 0 0 0 -1.2450 1.9247 0.1094 C 0 0 0 0 0 0 -1.4009 2.9408 0.9476 N 0 0 0 0 0 0 -2.7799 3.1698 1.0102 O 0 0 0 0 0 0 0.0512 1.2866 -0.3058 C 0 0 0 0 0 0 0.0927 0.3527 -1.1097 O 0 0 0 0 0 0 1.1401 1.8140 0.2677 N 0 0 0 0 0 0 2.4198 1.3227 -0.0069 N 0 0 0 0 0 0 -8.4417 -0.1903 0.4848 H 0 0 0 0 0 0 -9.2879 1.3064 0.8687 H 0 0 0 0 0 0 -9.9161 0.2384 -0.3832 H 0 0 0 0 0 0 -8.7433 2.2106 -1.4193 H 0 0 0 0 0 0 -7.9172 0.7178 -1.8227 H 0 0 0 0 0 0 -5.3982 0.6956 -1.3158 H 0 0 0 0 0 0 -4.8275 5.0813 1.2731 H 0 0 0 0 0 0 -6.3791 4.8190 2.0622 H 0 0 0 0 0 0 -4.9525 3.9495 2.6168 H 0 0 0 0 0 0 -2.6583 0.6525 -1.0939 H 0 0 0 0 0 0 1.0168 2.5724 0.9272 H 0 0 0 0 0 0 2.3212 0.3669 -0.3519 H 0 0 0 0 0 0 2.8349 1.8719 -0.7576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC02552512 > 9.11527 > 5.8893e-05 > 1 > ZINC02552512-492 $$$$ ZINC02558841 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.9166 1.7930 -0.9957 C 0 0 0 0 0 0 -0.1505 1.2805 0.2355 C 0 0 0 0 0 0 -0.9666 1.4798 1.5283 C 0 0 0 0 0 0 -2.3341 0.7809 1.3926 C 0 0 0 0 0 0 -3.1080 1.2841 0.1622 C 0 0 0 0 0 0 -2.2930 1.1143 -1.1389 C 0 0 0 0 0 0 -3.0329 1.6527 -2.3852 C 0 0 0 0 0 0 -4.3161 0.9820 -2.6315 N 0 0 0 0 0 0 -4.4280 -0.2255 -3.2109 C 0 0 0 0 0 0 -3.5054 -0.9322 -3.6108 O 0 0 0 0 0 0 -5.8384 -0.5076 -3.2684 C 0 0 0 0 0 0 -6.4898 0.5279 -2.7372 C 0 0 0 0 0 0 -5.5160 1.5037 -2.3225 C 0 0 0 0 0 0 -5.7261 2.5917 -1.7900 O 0 0 0 0 0 0 -0.1994 0.9521 2.7490 C 0 0 0 0 0 0 0.1009 -0.2385 2.8313 O 0 0 0 0 0 0 0.1177 1.8384 3.7018 N 0 0 0 0 0 0 0.8019 1.4302 4.8445 N 0 0 0 0 0 0 -1.0427 2.8741 -0.9222 H 0 0 0 0 0 0 -0.3202 1.6140 -1.8915 H 0 0 0 0 0 0 0.0835 0.2224 0.1027 H 0 0 0 0 0 0 0.8077 1.7960 0.3129 H 0 0 0 0 0 0 -1.1403 2.5483 1.6634 H 0 0 0 0 0 0 -2.9293 0.9436 2.2923 H 0 0 0 0 0 0 -2.1923 -0.2987 1.3135 H 0 0 0 0 0 0 -3.3731 2.3339 0.2972 H 0 0 0 0 0 0 -4.0487 0.7378 0.0970 H 0 0 0 0 0 0 -2.1155 0.0470 -1.2867 H 0 0 0 0 0 0 -3.1850 2.7294 -2.2886 H 0 0 0 0 0 0 -2.4019 1.5270 -3.2672 H 0 0 0 0 0 0 -6.2779 -1.4055 -3.6741 H 0 0 0 0 0 0 -7.5585 0.6296 -2.6300 H 0 0 0 0 0 0 -0.1510 2.8081 3.6178 H 0 0 0 0 0 0 0.5793 0.4454 4.9969 H 0 0 0 0 0 0 1.8029 1.4760 4.6627 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC02558841 > 4.03374 > 5.88423e-05 > 1 > ZINC02558841-493 $$$$ ZINC02561938 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2191 -0.7643 -0.5666 C 0 0 0 0 0 0 0.0800 -0.0370 -0.1917 C 0 0 0 0 0 0 -0.2192 1.3286 -0.1564 O 0 0 0 0 0 0 0.6817 2.1681 0.4166 C 0 0 0 0 0 0 0.6576 3.3756 0.1644 O 0 0 0 0 0 0 1.6407 1.5422 1.3768 C 0 0 0 0 0 0 2.6463 2.2383 1.9664 C 0 0 0 0 0 0 2.9655 3.5849 1.7911 N 0 0 0 0 0 0 3.9879 4.2939 2.3142 C 0 0 0 0 0 0 4.9745 3.7310 3.1578 C 0 0 0 0 0 0 6.0185 4.5288 3.6677 C 0 0 0 0 0 0 6.1016 5.9000 3.3353 C 0 0 0 0 0 0 5.1088 6.4630 2.5071 C 0 0 0 0 0 0 4.0655 5.6656 1.9975 C 0 0 0 0 0 0 7.1977 6.7680 3.8807 C 0 0 0 0 0 0 7.0350 7.9610 4.1043 O 0 0 0 0 0 0 8.3803 6.1880 4.0377 N 0 0 0 0 0 0 1.4610 0.1033 1.7232 C 0 0 0 0 0 0 2.1108 -0.4691 2.5996 O 0 0 0 0 0 0 0.4924 -0.5586 1.0385 O 0 0 0 0 0 0 1.1708 -0.3055 -1.2658 C 0 0 0 0 0 0 -1.5849 -0.4110 -1.5314 H 0 0 0 0 0 0 -1.0461 -1.8394 -0.6270 H 0 0 0 0 0 0 -1.9842 -0.5754 0.1876 H 0 0 0 0 0 0 3.2909 1.7268 2.6641 H 0 0 0 0 0 0 2.3330 4.1077 1.1908 H 0 0 0 0 0 0 4.9532 2.6897 3.4362 H 0 0 0 0 0 0 6.7445 4.0783 4.3277 H 0 0 0 0 0 0 5.1487 7.5152 2.2615 H 0 0 0 0 0 0 3.3209 6.1230 1.3622 H 0 0 0 0 0 0 8.5030 5.2238 3.7807 H 0 0 0 0 0 0 9.1408 6.7562 4.3723 H 0 0 0 0 0 0 2.1119 0.1950 -1.0374 H 0 0 0 0 0 0 1.3637 -1.3767 -1.3367 H 0 0 0 0 0 0 0.8258 0.0467 -2.2387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC02561938 > 4.263 > 0.000113021 > 1 > ZINC02561938-494 $$$$ ZINC02566691 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -2.0924 0.1857 0.2367 C 0 0 0 0 0 0 -2.1056 1.6882 0.4819 C 0 0 0 0 0 0 -2.7807 2.1409 1.4021 O 0 0 0 0 0 0 -1.3385 2.4240 -0.3408 N 0 0 0 0 0 0 -1.1535 3.8329 -0.3648 C 0 0 0 0 0 0 0.0202 4.3234 -0.9793 C 0 0 0 0 0 0 0.2618 5.7098 -1.0532 C 0 0 0 0 0 0 -0.6806 6.6123 -0.5262 C 0 0 0 0 0 0 -1.8602 6.1385 0.0778 C 0 0 0 0 0 0 -2.0991 4.7521 0.1551 C 0 0 0 0 0 0 -0.3539 8.3748 -0.5953 S 0 0 0 0 0 0 1.0833 8.5823 -0.8262 O 0 0 0 0 0 0 -1.3606 8.9953 -1.4660 O 0 0 0 0 0 0 -0.6864 8.9041 0.9960 N 0 0 2 0 0 0 0.1828 8.4586 2.0772 C 0 0 0 0 0 0 -0.6347 8.4779 3.3701 C 0 0 0 0 0 0 -1.8136 7.7212 3.1480 O 0 0 0 0 0 0 -2.4178 -0.0411 -0.7785 H 0 0 0 0 0 0 -1.0917 -0.2189 0.3875 H 0 0 0 0 0 0 -2.7689 -0.3167 0.9290 H 0 0 0 0 0 0 -0.7822 1.8984 -0.9955 H 0 0 0 0 0 0 0.7521 3.6434 -1.3903 H 0 0 0 0 0 0 1.1638 6.0891 -1.5115 H 0 0 0 0 0 0 -2.5773 6.8380 0.4806 H 0 0 0 0 0 0 -3.0177 4.4165 0.6136 H 0 0 0 0 0 0 -1.6571 8.7023 1.2409 H 0 0 0 0 0 0 0.5431 7.4490 1.8739 H 0 0 0 0 0 0 1.0566 9.1090 2.1374 H 0 0 0 0 0 0 -0.0608 8.0475 4.1924 H 0 0 0 0 0 0 -0.8967 9.4995 3.6516 H 0 0 0 0 0 0 -2.2877 7.6491 3.9648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02566691 > -26.6946 > 0.000127957 > 1 > 14_S_11_15_26 > 14_S_11_15_26 > ZINC02566691-495 $$$$ ZINC02570858 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0298 -0.0200 -0.0578 C 0 0 0 0 0 0 1.2029 -0.7061 -0.0252 C 0 0 0 0 0 0 2.3571 0.1214 -0.0487 C 0 0 0 0 0 0 2.3836 1.4827 -0.0951 N 0 0 0 0 0 0 1.1497 1.9663 -0.1276 C 0 0 0 0 0 0 -0.0153 1.3326 -0.1076 N 0 0 0 0 0 0 1.0609 3.3154 -0.1852 N 0 0 0 0 0 0 3.4335 -0.7575 -0.0065 N 0 0 0 0 0 0 2.8711 -1.9832 0.0340 C 0 0 0 0 0 0 1.5399 -2.0477 0.0284 N 0 0 0 0 0 0 4.8454 -0.4279 -0.0145 C 0 0 0 0 0 0 5.3634 -0.1275 1.4043 C 0 0 0 0 0 0 6.8650 0.2226 1.4686 C 0 0 0 0 0 0 7.1440 1.6187 0.8568 C 0 0 0 0 0 0 8.5355 1.8740 0.7772 O 0 0 0 0 0 0 7.3626 0.1262 2.9280 C 0 0 0 0 0 0 8.7709 0.1423 2.9475 O 0 0 0 0 0 0 -0.9797 -0.5322 -0.0441 H 0 0 0 0 0 0 0.1571 3.7297 -0.0240 H 0 0 0 0 0 0 1.8902 3.8544 -0.0011 H 0 0 0 0 0 0 3.4725 -2.8813 0.0715 H 0 0 0 0 0 0 5.3976 -1.2573 -0.4586 H 0 0 0 0 0 0 4.9788 0.4288 -0.6752 H 0 0 0 0 0 0 4.7820 0.6814 1.8502 H 0 0 0 0 0 0 5.1760 -1.0064 2.0228 H 0 0 0 0 0 0 7.3974 -0.5303 0.8841 H 0 0 0 0 0 0 6.7393 1.6916 -0.1522 H 0 0 0 0 0 0 6.6643 2.4011 1.4472 H 0 0 0 0 0 0 8.6706 2.6996 0.3311 H 0 0 0 0 0 0 6.9779 0.9535 3.5259 H 0 0 0 0 0 0 7.0323 -0.7980 3.4038 H 0 0 0 0 0 0 9.0370 0.7705 2.2756 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 19 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC02570858 > -65.9509 > 8.60981e-05 > 1 > ZINC02570858-496 $$$$ ZINC02576270 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.2928 2.2873 1.4342 C 0 0 0 0 0 0 -2.2600 1.8156 0.6007 C 0 0 0 0 0 0 -0.9159 2.0136 0.9733 C 0 0 0 0 0 0 -0.5991 2.6762 2.1748 C 0 0 0 0 0 0 -1.6334 3.1390 3.0127 C 0 0 0 0 0 0 -2.9797 2.9477 2.6398 C 0 0 0 0 0 0 -3.9620 3.3964 3.4293 N 0 0 0 0 0 0 0.4113 1.4779 -0.1108 S 0 0 0 0 0 0 0.4442 0.0097 -0.1083 O 0 0 0 0 0 0 1.6154 2.2663 0.1892 O 0 0 0 0 0 0 -0.1188 1.9513 -1.6669 N 0 0 2 0 0 0 -0.2768 3.3734 -1.9519 C 0 0 0 0 0 0 -1.4471 3.5415 -2.9258 C 0 0 0 0 0 0 -2.4765 2.6457 -2.5240 O 0 0 0 0 0 0 -3.6878 2.8264 -3.2386 C 0 0 0 0 0 0 -4.6648 1.7145 -2.8334 C 0 0 0 0 0 0 -5.2454 2.0074 -1.5773 O 0 0 0 0 0 0 -4.3197 2.1417 1.1310 H 0 0 0 0 0 0 -2.5000 1.3145 -0.3242 H 0 0 0 0 0 0 0.4360 2.8272 2.4444 H 0 0 0 0 0 0 -1.3817 3.6434 3.9342 H 0 0 0 0 0 0 -4.9257 3.3718 3.1278 H 0 0 0 0 0 0 -3.7668 3.9550 4.2476 H 0 0 0 0 0 0 -0.9764 1.4547 -1.9104 H 0 0 0 0 0 0 -0.4941 3.9086 -1.0266 H 0 0 0 0 0 0 0.6525 3.7829 -2.3496 H 0 0 0 0 0 0 -1.7944 4.5762 -2.9211 H 0 0 0 0 0 0 -1.1323 3.3015 -3.9427 H 0 0 0 0 0 0 -4.1135 3.8145 -3.0549 H 0 0 0 0 0 0 -3.4850 2.7510 -4.3082 H 0 0 0 0 0 0 -5.4664 1.6449 -3.5699 H 0 0 0 0 0 0 -4.1639 0.7457 -2.8089 H 0 0 0 0 0 0 -5.8434 1.3113 -1.3494 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC02576270 > -24.0162 > 0.00011523 > 1 > 11_S_8_12_24 > 11_S_8_12_24 > ZINC02576270-497 $$$$ ZINC02580745 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.1436 1.0618 -0.0342 C 0 0 0 0 0 0 -0.7958 1.5420 1.1940 N 0 0 0 0 0 0 0.0040 1.7783 2.3647 C 0 0 0 0 0 0 1.4028 1.5656 2.3820 C 0 0 0 0 0 0 2.1624 1.8085 3.5537 C 0 0 0 0 0 0 1.5156 2.2696 4.7219 C 0 0 0 0 0 0 0.1158 2.4820 4.7032 C 0 0 0 0 0 0 -0.6372 2.2405 3.5398 C 0 0 0 0 0 0 -2.0174 2.4660 3.5738 N 0 0 0 0 0 0 -2.7137 2.2505 2.5226 C 0 0 0 0 0 0 -2.1427 1.7520 1.1955 C 0 0 0 0 0 0 -2.8764 1.5653 0.2216 O 0 0 0 0 0 0 -4.2210 2.4897 2.5366 C 0 0 0 0 0 0 -4.7795 2.9983 3.8869 C 0 0 0 0 0 0 -6.2893 3.2272 3.8633 C 0 0 0 0 0 0 -6.9497 2.9984 2.8508 O 0 0 0 0 0 0 -6.8436 3.6856 4.9926 N 0 0 0 0 0 0 -8.2124 3.9353 5.0529 N 0 0 0 0 0 0 2.3069 2.4884 5.8313 O 0 0 0 0 0 0 1.6905 2.9539 7.0220 C 0 0 0 0 0 0 3.5273 1.6199 3.6322 O 0 0 0 0 0 0 4.2210 1.1586 2.4832 C 0 0 0 0 0 0 0.3456 0.1047 0.1483 H 0 0 0 0 0 0 0.6069 1.7789 -0.3675 H 0 0 0 0 0 0 -0.8236 0.9093 -0.8738 H 0 0 0 0 0 0 1.8964 1.2142 1.4920 H 0 0 0 0 0 0 -0.4080 2.8334 5.5781 H 0 0 0 0 0 0 -4.4622 3.2053 1.7487 H 0 0 0 0 0 0 -4.7185 1.5579 2.2627 H 0 0 0 0 0 0 -4.5555 2.2801 4.6766 H 0 0 0 0 0 0 -4.2959 3.9374 4.1591 H 0 0 0 0 0 0 -6.2808 3.8783 5.8089 H 0 0 0 0 0 0 -8.5269 4.1448 4.1043 H 0 0 0 0 0 0 -8.6915 3.0822 5.3357 H 0 0 0 0 0 0 1.2158 3.9245 6.8722 H 0 0 0 0 0 0 0.9526 2.2418 7.3937 H 0 0 0 0 0 0 2.4494 3.0747 7.7949 H 0 0 0 0 0 0 3.8666 0.1753 2.1712 H 0 0 0 0 0 0 4.1284 1.8597 1.6528 H 0 0 0 0 0 0 5.2813 1.0662 2.7184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC02580745 > 26.0498 > 7.20923e-05 > 1 > ZINC02580745-498 $$$$ ZINC02581787 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.5685 5.8451 -0.3201 C 0 0 0 0 0 0 -4.6823 4.3424 -0.1995 C 0 0 0 0 0 0 -5.9270 3.7023 -0.1112 C 0 0 0 0 0 0 -5.8874 2.3047 0.0003 C 0 0 0 0 0 0 -4.7313 1.6295 0.0244 N 0 0 0 0 0 0 -3.6146 2.3355 -0.0644 C 0 0 0 0 0 0 -3.5310 3.6589 -0.1748 N 0 0 0 0 0 0 -2.4503 1.6109 -0.0371 N 0 0 0 0 0 0 -1.1390 2.0709 -0.1118 C 0 0 0 0 0 0 -0.0054 1.3299 -0.0842 C 0 0 0 0 0 0 1.2224 2.0568 -0.1780 C 0 0 0 0 0 0 2.1545 2.7497 -0.2607 N 0 0 0 0 0 0 0.0544 -0.1506 0.0339 C 0 0 0 0 0 0 1.2154 -0.8205 0.0552 N 0 5 0 0 0 0 0.8291 -2.0992 0.1695 N 0 0 0 0 0 0 -0.5084 -2.1701 0.2131 N 0 0 0 0 0 0 -1.0314 -0.9400 0.1285 N 0 0 0 0 0 0 -7.1494 1.4792 0.1084 C 0 0 0 0 0 0 -4.3594 6.2815 0.6562 H 0 0 0 0 0 0 -3.7557 6.1115 -0.9964 H 0 0 0 0 0 0 -5.4902 6.2783 -0.7068 H 0 0 0 0 0 0 -6.8569 4.2501 -0.1261 H 0 0 0 0 0 0 -2.5631 0.6028 0.0480 H 0 0 0 0 0 0 -1.0693 3.1451 -0.2007 H 0 0 0 0 0 0 -7.3535 1.2470 1.1533 H 0 0 0 0 0 0 -8.0041 2.0133 -0.3052 H 0 0 0 0 0 0 -7.0373 0.5405 -0.4353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M CHG 1 14 -1 M END > ZINC02581787 > -84.3476 > 0.000152885 > 1 > ZINC02581787-499 $$$$ ZINC02581824 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.2501 7.5558 0.4750 C 0 0 0 0 0 0 -6.1909 6.1050 0.3152 N 0 0 0 0 0 0 -7.4941 5.4530 0.2147 C 0 0 0 0 0 0 -5.0181 5.4189 0.2619 C 0 0 0 0 0 0 -3.7899 6.0910 0.0583 C 0 0 0 0 0 0 -2.5767 5.3792 0.0031 C 0 0 0 0 0 0 -2.5573 3.9799 0.1506 C 0 0 0 0 0 0 -3.7771 3.2992 0.3549 C 0 0 0 0 0 0 -4.9906 4.0119 0.4089 C 0 0 0 0 0 0 -1.3654 3.3565 0.0889 N 0 0 0 0 0 0 -1.0541 2.0058 0.1988 C 0 0 0 0 0 0 0.1843 1.4606 0.1288 C 0 0 0 0 0 0 0.2547 0.0398 0.2706 C 0 0 0 0 0 0 0.1825 -1.1150 0.3991 N 0 0 0 0 0 0 1.4472 2.2181 -0.0806 C 0 0 0 0 0 0 2.6423 1.6144 -0.1384 N 0 5 0 0 0 0 3.4914 2.6336 -0.3333 N 0 0 0 0 0 0 2.8144 3.7889 -0.3869 N 0 0 0 0 0 0 1.5055 3.5555 -0.2286 N 0 0 0 0 0 0 -6.0033 8.0524 -0.4642 H 0 0 0 0 0 0 -7.2387 7.8946 0.7865 H 0 0 0 0 0 0 -5.5440 7.8895 1.2367 H 0 0 0 0 0 0 -7.4913 4.7048 -0.5792 H 0 0 0 0 0 0 -7.7455 4.9584 1.1537 H 0 0 0 0 0 0 -8.2903 6.1611 -0.0176 H 0 0 0 0 0 0 -3.7523 7.1609 -0.0699 H 0 0 0 0 0 0 -1.6530 5.9169 -0.1562 H 0 0 0 0 0 0 -3.8073 2.2288 0.4754 H 0 0 0 0 0 0 -5.8964 3.4517 0.5764 H 0 0 0 0 0 0 -0.5310 3.9321 -0.0587 H 0 0 0 0 0 0 -1.9000 1.3567 0.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 M CHG 1 16 -1 M END > ZINC02581824 > 30.0748 > 7.34664e-05 > 1 > ZINC02581824-500 $$$$ ZINC02619161 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.0581 5.7348 2.1329 C 0 0 0 0 0 0 0.0709 4.3250 2.1245 C 0 0 0 0 0 0 -0.8944 3.6081 1.3848 C 0 0 0 0 0 0 -1.8769 4.3094 0.6547 C 0 0 0 0 0 0 -1.8943 5.7174 0.6774 C 0 0 0 0 0 0 -0.9244 6.4348 1.4044 C 0 0 0 0 0 0 -3.1471 6.6009 -0.2506 S 0 0 0 0 0 0 -2.6475 7.9546 -0.5317 O 0 0 0 0 0 0 -3.6118 5.7321 -1.3420 O 0 0 0 0 0 0 -4.4594 6.7636 0.8644 N 0 0 0 0 0 0 -5.2870 5.5867 1.1823 C 0 0 0 0 0 0 -4.8982 4.9870 2.5470 C 0 0 0 0 0 0 -4.9296 5.9922 3.5523 O 0 0 0 0 0 0 -4.0032 7.0388 3.2909 C 0 0 0 0 0 0 -4.3536 7.7380 1.9643 C 0 0 0 0 0 0 -0.8707 2.0916 1.3608 C 0 0 0 0 0 0 -0.1419 1.5493 0.1182 C 0 0 0 0 0 0 -0.1117 0.0214 0.0555 C 0 0 0 0 0 0 -0.5608 -0.6600 0.9768 O 0 0 0 0 0 0 0.4246 -0.5240 -1.0438 N 0 0 0 0 0 0 0.5045 -1.9083 -1.1738 N 0 0 0 0 0 0 0.8039 6.2787 2.6949 H 0 0 0 0 0 0 0.8300 3.7961 2.6842 H 0 0 0 0 0 0 -2.6207 3.7806 0.0760 H 0 0 0 0 0 0 -0.9415 7.5151 1.3973 H 0 0 0 0 0 0 -6.3317 5.8979 1.2084 H 0 0 0 0 0 0 -5.2094 4.8378 0.3934 H 0 0 0 0 0 0 -3.9109 4.5266 2.5138 H 0 0 0 0 0 0 -5.5994 4.1975 2.8185 H 0 0 0 0 0 0 -2.9883 6.6416 3.2758 H 0 0 0 0 0 0 -4.0442 7.7563 4.1107 H 0 0 0 0 0 0 -3.6192 8.5082 1.7262 H 0 0 0 0 0 0 -5.3118 8.2482 2.0657 H 0 0 0 0 0 0 -1.8961 1.7188 1.3886 H 0 0 0 0 0 0 -0.3915 1.7224 2.2694 H 0 0 0 0 0 0 0.8849 1.9159 0.1056 H 0 0 0 0 0 0 -0.6265 1.9234 -0.7841 H 0 0 0 0 0 0 0.7976 0.0525 -1.7848 H 0 0 0 0 0 0 0.5039 -2.3046 -0.2327 H 0 0 0 0 0 0 -0.3382 -2.2473 -1.6343 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC02619161 > -7.45408 > 9.35021e-05 > 1 > ZINC02619161-501 $$$$ ZINC02650208 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.1458 -1.3085 3.1523 C 0 0 0 0 0 0 -8.1236 0.1614 2.7656 C 0 0 0 0 0 0 -9.1082 1.0039 3.1327 C 0 0 0 0 0 0 -9.1069 2.4388 2.7673 C 0 0 0 0 0 0 -10.0096 3.1989 3.1076 O 0 0 0 0 0 0 -8.0405 2.8707 2.0273 O 0 0 0 0 0 0 -7.0124 2.0428 1.6307 C 0 0 0 0 0 0 -6.9963 0.6720 1.9703 C 0 0 0 0 0 0 -5.9209 -0.1356 1.5421 C 0 0 0 0 0 0 -4.8747 0.4223 0.7836 C 0 0 0 0 0 0 -4.8782 1.7878 0.4388 C 0 0 0 0 0 0 -5.9612 2.5935 0.8701 C 0 0 0 0 0 0 -3.8093 2.2356 -0.3097 O 0 0 0 0 0 0 -3.7066 3.6212 -0.6565 C 0 0 1 0 0 0 -4.6659 4.0093 -0.9991 H 0 0 0 0 0 0 -3.1900 4.4337 0.5469 C 0 0 0 0 0 0 -2.7593 3.7607 -1.8605 C 0 0 0 0 0 0 -2.3593 4.8684 -2.2194 O 0 0 0 0 0 0 -2.4056 2.6341 -2.4925 N 0 0 0 0 0 0 -1.5652 2.6646 -3.6054 N 0 0 0 0 0 0 -7.2712 -1.5598 3.7532 H 0 0 0 0 0 0 -9.0329 -1.5526 3.7378 H 0 0 0 0 0 0 -8.1510 -1.9387 2.2624 H 0 0 0 0 0 0 -9.9455 0.6521 3.7165 H 0 0 0 0 0 0 -5.8832 -1.1861 1.7880 H 0 0 0 0 0 0 -4.0564 -0.2064 0.4633 H 0 0 0 0 0 0 -6.0154 3.6454 0.6376 H 0 0 0 0 0 0 -3.1061 5.4925 0.2982 H 0 0 0 0 0 0 -3.8508 4.3540 1.4085 H 0 0 0 0 0 0 -2.2030 4.0887 0.8559 H 0 0 0 0 0 0 -2.7592 1.7493 -2.1525 H 0 0 0 0 0 0 -1.6504 3.5894 -4.0294 H 0 0 0 0 0 0 -0.6001 2.5716 -3.2936 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02650208 > 14_S_13_17_16_15 > 14.3007 > 0.000127722 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC02650208-502 $$$$ ZINC02650209 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.3341 -0.7369 0.9304 C 0 0 0 0 0 0 2.2565 -0.0692 0.0916 C 0 0 0 0 0 0 1.4415 -0.7817 -0.7097 C 0 0 0 0 0 0 0.3855 -0.1522 -1.5351 C 0 0 0 0 0 0 -0.3523 -0.8112 -2.2629 O 0 0 0 0 0 0 0.2783 1.2082 -1.4405 O 0 0 0 0 0 0 1.0913 1.9750 -0.6337 C 0 0 0 0 0 0 2.1039 1.3924 0.1600 C 0 0 0 0 0 0 2.9120 2.2193 0.9694 C 0 0 0 0 0 0 2.7090 3.6120 0.9839 C 0 0 0 0 0 0 1.7033 4.2057 0.1967 C 0 0 0 0 0 0 0.8939 3.3705 -0.6128 C 0 0 0 0 0 0 1.5831 5.5772 0.2849 O 0 0 0 0 0 0 0.6228 6.2668 -0.5233 C 0 0 2 0 0 0 -0.3360 5.7483 -0.5168 H 0 0 0 0 0 0 1.1499 6.4167 -1.9637 C 0 0 0 0 0 0 0.3443 7.6428 0.1054 C 0 0 0 0 0 0 -0.2972 8.4954 -0.5090 O 0 0 0 0 0 0 0.8203 7.8580 1.3387 N 0 0 0 0 0 0 0.6011 9.0688 1.9956 N 0 0 0 0 0 0 4.3205 -0.3612 0.6565 H 0 0 0 0 0 0 3.1687 -0.5437 1.9908 H 0 0 0 0 0 0 3.3381 -1.8178 0.7860 H 0 0 0 0 0 0 1.5347 -1.8552 -0.7763 H 0 0 0 0 0 0 3.6934 1.8004 1.5853 H 0 0 0 0 0 0 3.3355 4.2341 1.6066 H 0 0 0 0 0 0 0.1106 3.7701 -1.2374 H 0 0 0 0 0 0 2.0789 6.9872 -1.9820 H 0 0 0 0 0 0 1.3470 5.4528 -2.4299 H 0 0 0 0 0 0 0.4290 6.9408 -2.5926 H 0 0 0 0 0 0 1.3457 7.1246 1.7964 H 0 0 0 0 0 0 1.3722 9.7013 1.7895 H 0 0 0 0 0 0 -0.2393 9.4879 1.5949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC02650209 > 14_R_13_17_16_15 > 14.3007 > 7.12129e-05 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC02650209-503 $$$$ ZINC02659555 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 3.0241 3.1875 1.7994 C 0 0 0 0 0 0 1.7380 2.3694 1.6370 C 0 0 0 0 0 0 1.2794 2.2598 -0.1246 S 0 0 0 0 0 0 2.3096 1.4755 -0.8139 O 0 0 0 0 0 0 0.9064 3.6003 -0.5920 O 0 0 0 0 0 0 -0.1312 1.3062 -0.0848 N 0 0 1 0 0 0 -1.4535 1.9138 -0.0236 C 0 0 0 0 0 0 -2.5385 0.8919 -0.2954 C 0 0 0 0 0 0 -2.8453 0.5293 -1.6250 C 0 0 0 0 0 0 -3.8417 -0.4340 -1.8821 C 0 0 0 0 0 0 -4.5216 -1.0373 -0.8070 C 0 0 0 0 0 0 -4.2204 -0.6823 0.5222 C 0 0 0 0 0 0 -3.2232 0.2810 0.7775 C 0 0 0 0 0 0 -5.7994 -2.2456 -1.1442 S 0 0 0 0 0 0 -5.2139 -3.3951 -1.8447 O 0 0 0 0 0 0 -6.6124 -2.4197 0.0664 O 0 0 0 0 0 0 -6.7939 -1.4449 -2.2658 N 0 0 0 0 0 0 3.3166 3.2645 2.8464 H 0 0 0 0 0 0 3.8481 2.7282 1.2516 H 0 0 0 0 0 0 2.8938 4.1979 1.4095 H 0 0 0 0 0 0 0.9096 2.8315 2.1692 H 0 0 0 0 0 0 1.8699 1.3544 2.0073 H 0 0 0 0 0 0 -0.0485 0.3999 -0.5429 H 0 0 0 0 0 0 -1.5926 2.3849 0.9501 H 0 0 0 0 0 0 -1.5201 2.7092 -0.7684 H 0 0 0 0 0 0 -2.3170 0.9874 -2.4497 H 0 0 0 0 0 0 -4.0886 -0.7214 -2.8942 H 0 0 0 0 0 0 -4.7520 -1.1544 1.3361 H 0 0 0 0 0 0 -2.9850 0.5455 1.7979 H 0 0 0 0 0 0 -7.3936 -2.1396 -2.7054 H 0 0 0 0 0 0 -7.3513 -0.7545 -1.7684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02659555 > -74.1952 > 0.000162176 > 1 > 6_R_3_7_23 > 6_R_3_7_23 > ZINC02659555-504 $$$$ ZINC02685428 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6566 3.7460 -0.9743 C 0 0 0 0 0 0 1.3550 3.2910 -0.3034 C 0 0 0 0 0 0 1.2092 1.7631 -0.2734 C 0 0 0 0 0 0 -0.0964 1.3144 0.3969 C 0 0 0 0 0 0 -0.1954 -0.1448 0.3907 N 0 0 2 0 0 0 -1.6850 -0.8514 0.8555 S 0 0 0 0 0 0 -1.4531 -2.2986 0.9378 O 0 0 0 0 0 0 -2.1772 -0.0907 2.0125 O 0 0 0 0 0 0 -2.7412 -0.5153 -0.5474 C 0 0 0 0 0 0 -4.0059 0.1006 -0.3472 C 0 0 0 0 0 0 -4.8444 0.3964 -1.4499 C 0 0 0 0 0 0 -4.3586 0.0562 -2.7232 C 0 0 0 0 0 0 -3.1268 -0.5385 -2.9110 C 0 0 0 0 0 0 -2.2733 -0.8453 -1.8408 C 0 0 0 0 0 0 -2.9837 -0.7220 -4.2890 N 0 0 0 0 0 0 -2.1855 -1.1399 -4.7397 H 0 0 0 0 0 0 -4.0739 -0.2633 -4.9237 C 0 0 0 0 0 0 -4.2635 -0.2732 -6.1316 O 0 0 0 0 0 0 -4.9173 0.2113 -3.9933 N 0 0 0 0 0 0 -5.8192 0.6167 -4.1846 H 0 0 0 0 0 0 2.7314 4.8339 -0.9807 H 0 0 0 0 0 0 3.5299 3.3581 -0.4489 H 0 0 0 0 0 0 2.7092 3.4052 -2.0089 H 0 0 0 0 0 0 0.5072 3.7301 -0.8312 H 0 0 0 0 0 0 1.3198 3.6828 0.7142 H 0 0 0 0 0 0 2.0609 1.3295 0.2528 H 0 0 0 0 0 0 1.2461 1.3765 -1.2932 H 0 0 0 0 0 0 -0.9546 1.7375 -0.1272 H 0 0 0 0 0 0 -0.1465 1.6702 1.4278 H 0 0 0 0 0 0 0.5455 -0.5821 0.9364 H 0 0 0 0 0 0 -4.3234 0.3422 0.6572 H 0 0 0 0 0 0 -5.8094 0.8629 -1.3138 H 0 0 0 0 0 0 -1.3067 -1.3075 -1.9780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC02685428 > -18.2187 > 9.05693e-05 > 1 > 5_R_6_4_30 > 5_R_6_4_30 > ZINC02685428-505 $$$$ ZINC02731888 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.1346 0.3348 -0.9926 C 0 0 0 0 0 0 0.0252 1.7555 -0.7447 N 0 0 0 0 0 0 -1.0858 2.4788 -0.3537 C 0 0 0 0 0 0 -0.6547 3.7649 -0.2781 C 0 0 0 0 0 0 0.7287 3.7612 -0.5743 C 0 0 0 0 0 0 1.1263 2.5358 -0.8989 N 0 0 0 0 0 0 -1.6472 5.2002 0.1482 S 0 0 0 0 0 0 -2.7493 4.6842 0.9726 O 0 0 0 0 0 0 -0.6939 6.1983 0.6518 O 0 0 0 0 0 0 -2.3003 5.7762 -1.3506 N 0 0 2 0 0 0 -3.4728 5.1057 -1.9461 C 0 0 0 0 0 0 -3.0592 4.1278 -3.0614 C 0 0 0 0 0 0 -2.1654 4.8132 -4.1045 C 0 0 0 0 0 0 -0.9365 5.4349 -3.4167 C 0 0 2 0 0 0 -0.3674 4.6320 -2.9508 H 0 0 0 0 0 0 -1.3961 6.4274 -2.3234 C 0 0 0 0 0 0 -0.0229 6.1263 -4.4382 C 0 0 0 0 0 0 -0.4349 7.0854 -5.0897 O 0 0 0 0 0 0 1.2173 5.6391 -4.5837 N 0 0 0 0 0 0 2.0920 6.2106 -5.5051 N 0 0 0 0 0 0 0.8810 -0.0976 -0.3254 H 0 0 0 0 0 0 -0.8237 -0.1543 -0.8172 H 0 0 0 0 0 0 0.4387 0.1635 -2.0256 H 0 0 0 0 0 0 -2.0589 2.0449 -0.1777 H 0 0 0 0 0 0 1.4244 4.5876 -0.5967 H 0 0 0 0 0 0 -4.0476 4.5915 -1.1748 H 0 0 0 0 0 0 -4.1342 5.8708 -2.3549 H 0 0 0 0 0 0 -2.5361 3.2731 -2.6338 H 0 0 0 0 0 0 -3.9503 3.7258 -3.5453 H 0 0 0 0 0 0 -1.8543 4.0927 -4.8621 H 0 0 0 0 0 0 -2.7335 5.5861 -4.6256 H 0 0 0 0 0 0 -1.9229 7.2685 -2.7778 H 0 0 0 0 0 0 -0.5376 6.8569 -1.8047 H 0 0 0 0 0 0 1.5320 4.8373 -4.0544 H 0 0 0 0 0 0 1.5278 6.7013 -6.2008 H 0 0 0 0 0 0 2.6584 6.9148 -5.0353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02731888 > 14_R_17_16_13_15 > -10.8947 > 0.000101609 > 1 > 10_R_7_16_11 > 14_R_17_16_13_15 > 10_R_7_16_11 > 14_R_17_16_13_15 > ZINC02731888-506 $$$$ ZINC02736754 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.1785 6.0003 -7.5877 C 0 0 0 0 0 0 -2.3310 6.3940 -6.3628 C 0 0 0 0 0 0 -1.4274 5.2873 -5.7386 C 0 0 0 0 0 0 -0.4263 4.7916 -6.8059 C 0 0 0 0 0 0 -2.3161 4.1094 -5.2802 C 0 0 0 0 0 0 -0.6325 5.8092 -4.5206 C 0 0 0 0 0 0 -0.7360 7.1441 -4.0531 C 0 0 0 0 0 0 0.0052 7.5817 -2.9395 C 0 0 0 0 0 0 0.8641 6.6926 -2.2704 C 0 0 0 0 0 0 0.9839 5.3617 -2.7111 C 0 0 0 0 0 0 0.2386 4.9288 -3.8325 C 0 0 0 0 0 0 1.8757 4.5552 -1.9603 N 0 0 0 0 0 0 2.1911 3.2558 -2.0776 C 0 0 0 0 0 0 1.7161 2.4869 -2.9108 O 0 0 0 0 0 0 3.2017 2.7095 -1.0730 C 0 0 0 0 0 0 2.5309 1.9804 -0.0154 N 0 0 0 0 0 0 1.6320 0.9924 -0.0541 C 0 0 0 0 0 0 1.3023 0.5898 1.1637 N 0 0 0 0 0 0 2.0722 1.3959 1.9848 N 0 0 0 0 0 0 2.8098 2.2172 1.2906 N 0 0 0 0 0 0 1.5898 7.1096 -1.1880 O 0 0 0 0 0 0 -3.7628 6.8548 -7.9294 H 0 0 0 0 0 0 -2.5650 5.6820 -8.4296 H 0 0 0 0 0 0 -3.8876 5.2051 -7.3610 H 0 0 0 0 0 0 -3.0189 6.7673 -5.6028 H 0 0 0 0 0 0 -1.7097 7.2399 -6.6604 H 0 0 0 0 0 0 0.2315 4.0111 -6.4248 H 0 0 0 0 0 0 -0.9279 4.3644 -7.6730 H 0 0 0 0 0 0 0.2080 5.6059 -7.1576 H 0 0 0 0 0 0 -3.0420 4.4326 -4.5334 H 0 0 0 0 0 0 -2.8675 3.6641 -6.1069 H 0 0 0 0 0 0 -1.7352 3.3011 -4.8368 H 0 0 0 0 0 0 -1.3801 7.8658 -4.5296 H 0 0 0 0 0 0 -0.0957 8.6050 -2.6099 H 0 0 0 0 0 0 0.3251 3.9133 -4.1815 H 0 0 0 0 0 0 2.3107 5.0792 -1.2121 H 0 0 0 0 0 0 3.7995 3.5142 -0.6431 H 0 0 0 0 0 0 3.8865 2.0295 -1.5798 H 0 0 0 0 0 0 1.2247 0.5715 -0.9620 H 0 0 0 0 0 0 1.4118 8.0071 -0.9498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 40 1 0 0 0 M END > ZINC02736754 > -24.1487 > 7.50035e-05 > 1 > ZINC02736754-507 $$$$ ZINC02770758 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.8973 3.9068 -0.3570 C 0 0 0 0 0 0 -0.8073 2.9594 -0.4273 N 0 0 0 0 0 0 0.5446 3.1862 -0.2579 C 0 0 0 0 0 0 1.1380 1.9710 -0.4178 C 0 0 0 0 0 0 0.0956 1.0512 -0.7099 C 0 0 0 0 0 0 -1.0827 1.6598 -0.6987 N 0 0 0 0 0 0 2.6054 1.6993 -0.3571 C 0 0 0 0 0 0 3.4091 2.6250 -0.4489 O 0 0 0 0 0 0 2.9427 0.4224 -0.1315 N 0 0 0 0 0 0 4.2527 -0.1231 -0.0487 C 0 0 0 0 0 0 5.4991 0.5515 -0.1858 C 0 0 0 0 0 0 6.5169 -0.2912 -0.0531 N 0 0 0 0 0 0 5.9674 -1.5111 0.1650 N 0 0 0 0 0 0 4.5794 -1.4328 0.1815 C 0 0 0 0 0 0 3.5986 -2.5385 0.3994 C 0 0 0 0 0 0 2.3957 -2.3751 0.2092 O 0 0 0 0 0 0 4.0403 -3.7080 0.8494 N 0 0 0 0 0 0 6.8647 -2.6413 0.3275 C 0 0 0 0 0 0 -2.4173 3.9389 -1.3147 H 0 0 0 0 0 0 -2.5986 3.6022 0.4202 H 0 0 0 0 0 0 -1.5174 4.9017 -0.1243 H 0 0 0 0 0 0 0.9641 4.1589 -0.0459 H 0 0 0 0 0 0 0.1478 -0.0074 -0.9212 H 0 0 0 0 0 0 2.1894 -0.2448 -0.0266 H 0 0 0 0 0 0 5.7067 1.5952 -0.3744 H 0 0 0 0 0 0 5.0171 -3.8435 1.0450 H 0 0 0 0 0 0 3.3611 -4.4352 1.0075 H 0 0 0 0 0 0 6.8291 -2.9980 1.3568 H 0 0 0 0 0 0 6.5844 -3.4418 -0.3573 H 0 0 0 0 0 0 7.8907 -2.3448 0.1020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02770758 > -7.88257 > 8.08227e-05 > 1 > ZINC02770758-508 $$$$ ZINC02773693 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 2.7842 -4.2086 -1.7375 C 0 0 0 0 0 0 2.8622 -2.7111 -1.4304 C 0 0 0 0 0 0 1.5563 -2.2179 -1.1972 O 0 0 0 0 0 0 1.3862 -0.9174 -0.9056 C 0 0 0 0 0 0 2.2855 -0.0737 -0.8226 O 0 0 0 0 0 0 -0.1051 -0.5657 -0.6845 C 0 0 0 0 0 0 -1.0004 -1.4112 -0.6447 O 0 0 0 0 0 0 -0.2562 0.7610 -0.5316 N 0 0 0 0 0 0 -1.4299 1.5267 -0.3036 C 0 0 0 0 0 0 -1.2555 2.8649 0.1145 C 0 0 0 0 0 0 -2.3728 3.6904 0.3510 C 0 0 0 0 0 0 -3.6695 3.1806 0.1596 C 0 0 0 0 0 0 -3.8601 1.8523 -0.2639 C 0 0 0 0 0 0 -2.7422 1.0266 -0.4985 C 0 0 0 0 0 0 -5.0770 4.2407 0.4780 S 0 0 0 0 0 0 -4.8737 5.5358 -0.1829 O 0 0 0 0 0 0 -6.3094 3.4660 0.2850 O 0 0 0 0 0 0 -4.9570 4.5228 2.1486 N 0 0 0 0 0 0 2.3439 -4.7566 -0.9041 H 0 0 0 0 0 0 2.1742 -4.3958 -2.6215 H 0 0 0 0 0 0 3.7766 -4.6198 -1.9219 H 0 0 0 0 0 0 3.3165 -2.1781 -2.2670 H 0 0 0 0 0 0 3.4863 -2.5386 -0.5523 H 0 0 0 0 0 0 0.6276 1.2531 -0.5480 H 0 0 0 0 0 0 -0.2649 3.2706 0.2628 H 0 0 0 0 0 0 -2.2498 4.7138 0.6752 H 0 0 0 0 0 0 -4.8606 1.4722 -0.4118 H 0 0 0 0 0 0 -2.9198 0.0157 -0.8344 H 0 0 0 0 0 0 -5.5661 5.3047 2.3790 H 0 0 0 0 0 0 -5.2542 3.6830 2.6401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02773693 > -10.4931 > 0.000101906 > 1 > ZINC02773693-509 $$$$ ZINC02779458 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.7157 -1.9061 -0.0412 C 0 0 0 0 0 0 2.5243 -2.6790 -0.0347 O 0 0 0 0 0 0 1.2979 -2.0437 -0.0214 C 0 0 0 0 0 0 1.1880 -0.6280 -0.0135 C 0 0 0 0 0 0 -0.0647 0.0179 0.0001 C 0 0 0 0 0 0 -1.2326 -0.7688 0.0060 C 0 0 0 0 0 0 -1.1444 -2.1716 -0.0016 C 0 0 0 0 0 0 0.1105 -2.8327 -0.0154 C 0 0 0 0 0 0 0.1519 -4.3389 -0.0231 C 0 0 0 0 0 0 1.1778 -5.0206 -0.0361 O 0 0 0 0 0 0 -1.0771 -4.8969 -0.0144 O 0 0 0 0 0 0 -1.2000 -6.3088 -0.0202 C 0 0 0 0 0 0 -0.1290 1.4954 0.0079 C 0 0 0 0 0 0 -1.2026 2.1712 0.0203 N 0 0 0 0 0 0 -1.1413 3.5659 0.0266 N 0 0 0 0 0 0 -2.2297 4.3540 0.0396 C 0 0 0 0 0 0 -1.9296 5.6388 0.0434 N 0 0 0 0 0 0 -0.5502 5.6354 0.0317 N 0 0 0 0 0 0 -0.0789 4.4202 0.0218 N 0 0 0 0 0 0 -3.5082 3.8277 0.0479 N 0 0 0 0 0 0 4.5751 -2.5764 -0.0518 H 0 0 0 0 0 0 3.7797 -1.2773 -0.9301 H 0 0 0 0 0 0 3.7950 -1.2858 0.8525 H 0 0 0 0 0 0 2.0704 -0.0069 -0.0178 H 0 0 0 0 0 0 -2.2074 -0.3016 0.0165 H 0 0 0 0 0 0 -2.0687 -2.7308 0.0034 H 0 0 0 0 0 0 -2.2526 -6.5909 -0.0119 H 0 0 0 0 0 0 -0.7394 -6.7350 -0.9124 H 0 0 0 0 0 0 -0.7229 -6.7437 0.8590 H 0 0 0 0 0 0 0.8416 2.0006 0.0022 H 0 0 0 0 0 0 -3.6415 2.8292 0.0441 H 0 0 0 0 0 0 -4.3134 4.4318 0.0577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC02779458 > 2.62328 > 9.63756e-05 > 1 > ZINC02779458-510 $$$$ ZINC02782131 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6143 4.0489 -1.6835 C 0 0 0 0 0 0 -1.9332 3.8597 -0.3221 C 0 0 0 0 0 0 -0.8443 2.9061 -0.3960 N 0 0 0 0 0 0 0.5130 3.1430 -0.2964 C 0 0 0 0 0 0 1.1049 1.9230 -0.4208 C 0 0 0 0 0 0 0.0551 0.9870 -0.6193 C 0 0 0 0 0 0 -1.1244 1.5918 -0.5857 N 0 0 0 0 0 0 2.5748 1.6586 -0.4118 C 0 0 0 0 0 0 3.3691 2.5812 -0.5830 O 0 0 0 0 0 0 2.9280 0.3949 -0.1405 N 0 0 0 0 0 0 4.2430 -0.1422 -0.0894 C 0 0 0 0 0 0 5.4790 0.5286 -0.3131 C 0 0 0 0 0 0 6.5057 -0.3038 -0.1853 N 0 0 0 0 0 0 5.9723 -1.5135 0.1148 N 0 0 0 0 0 0 4.5860 -1.4384 0.1883 C 0 0 0 0 0 0 3.6211 -2.5352 0.5015 C 0 0 0 0 0 0 2.4102 -2.3841 0.3579 O 0 0 0 0 0 0 4.0879 -3.6812 0.9855 N 0 0 0 0 0 0 6.8815 -2.6319 0.2916 C 0 0 0 0 0 0 -1.9050 4.4030 -2.4318 H 0 0 0 0 0 0 -3.0361 3.1095 -2.0428 H 0 0 0 0 0 0 -3.4249 4.7742 -1.6174 H 0 0 0 0 0 0 -2.6530 3.5052 0.4169 H 0 0 0 0 0 0 -1.5442 4.8108 0.0426 H 0 0 0 0 0 0 0.9361 4.1265 -0.1533 H 0 0 0 0 0 0 0.1029 -0.0809 -0.7785 H 0 0 0 0 0 0 2.1834 -0.2686 0.0289 H 0 0 0 0 0 0 5.6729 1.5627 -0.5603 H 0 0 0 0 0 0 5.0731 -3.8049 1.1432 H 0 0 0 0 0 0 3.4198 -4.4019 1.2076 H 0 0 0 0 0 0 6.8920 -2.9396 1.3370 H 0 0 0 0 0 0 6.5760 -3.4648 -0.3420 H 0 0 0 0 0 0 7.8953 -2.3434 0.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02782131 > -6.19153 > 0.000125742 > 1 > ZINC02782131-511 $$$$ ZINC02787063 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -7.3371 -3.9848 -2.2288 C 0 0 0 0 0 0 -6.2863 -2.8698 -2.1830 C 0 0 0 0 0 0 -6.8335 -1.6814 -1.5114 N 0 0 0 0 0 0 -7.4031 -0.6212 -2.3600 C 0 0 0 0 0 0 -6.3169 0.2025 -3.0693 C 0 0 0 0 0 0 -6.5497 -1.4213 0.1814 S 0 0 0 0 0 0 -6.3589 -2.7430 0.7969 O 0 0 0 0 0 0 -7.5910 -0.5046 0.6684 O 0 0 0 0 0 0 -4.9760 -0.5633 0.2009 C 0 0 0 0 0 0 -4.9406 0.8374 0.3377 C 0 0 0 0 0 0 -3.6997 1.5064 0.3468 C 0 0 0 0 0 0 -2.4919 0.7825 0.2171 C 0 0 0 0 0 0 -2.5403 -0.6293 0.1061 C 0 0 0 0 0 0 -3.7809 -1.2997 0.0939 C 0 0 0 0 0 0 -1.1807 1.5172 0.2504 C 0 0 0 0 0 0 -1.0572 2.5744 0.8673 O 0 0 0 0 0 0 -0.1937 0.9877 -0.4851 N 0 0 0 0 0 0 1.0517 1.6105 -0.5595 N 0 0 0 0 0 0 -6.9392 -4.8765 -2.7132 H 0 0 0 0 0 0 -7.6520 -4.2674 -1.2233 H 0 0 0 0 0 0 -8.2242 -3.6729 -2.7804 H 0 0 0 0 0 0 -5.9585 -2.6243 -3.1926 H 0 0 0 0 0 0 -5.4044 -3.2183 -1.6449 H 0 0 0 0 0 0 -8.0700 -1.0730 -3.0952 H 0 0 0 0 0 0 -8.0285 0.0341 -1.7522 H 0 0 0 0 0 0 -6.7710 0.9837 -3.6793 H 0 0 0 0 0 0 -5.6544 0.6932 -2.3582 H 0 0 0 0 0 0 -5.7044 -0.4090 -3.7308 H 0 0 0 0 0 0 -5.8647 1.3890 0.4361 H 0 0 0 0 0 0 -3.6735 2.5822 0.4583 H 0 0 0 0 0 0 -1.6327 -1.2124 0.0470 H 0 0 0 0 0 0 -3.8275 -2.3764 0.0177 H 0 0 0 0 0 0 -0.3543 0.1531 -1.0287 H 0 0 0 0 0 0 0.9030 2.6134 -0.4379 H 0 0 0 0 0 0 1.6220 1.3039 0.2268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC02787063 > 6.44653 > 6.25619e-05 > 1 > ZINC02787063-512 $$$$ ZINC02794051 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4730 4.0305 -1.5469 C 0 0 0 0 0 0 1.1812 3.3655 -0.3592 C 0 0 0 0 0 0 1.0482 1.9221 -0.3916 N 0 0 0 0 0 0 2.0321 0.9679 -0.5463 C 0 0 0 0 0 0 1.4222 -0.2534 -0.5015 C 0 0 0 0 0 0 0.0448 0.0557 -0.3109 C 0 0 0 0 0 0 -0.1713 1.3648 -0.2392 N 0 0 0 0 0 0 -0.9886 -1.0298 -0.2088 C 0 0 0 0 0 0 -0.6825 -2.2224 -0.2462 O 0 0 0 0 0 0 -2.2351 -0.5610 -0.0782 N 0 0 0 0 0 0 -3.4407 -1.3067 0.0369 C 0 0 0 0 0 0 -3.6002 -2.7211 -0.0075 C 0 0 0 0 0 0 -4.8752 -3.0666 0.1281 N 0 0 0 0 0 0 -5.5637 -1.9060 0.2556 N 0 0 0 0 0 0 -4.7054 -0.8134 0.2171 C 0 0 0 0 0 0 -5.0637 0.6301 0.3415 C 0 0 0 0 0 0 -4.2929 1.5195 -0.0048 O 0 0 0 0 0 0 -6.2261 0.9490 0.9011 N 0 0 0 0 0 0 -7.0075 -1.9823 0.3904 C 0 0 0 0 0 0 0.8739 3.6712 -2.4947 H 0 0 0 0 0 0 -0.5964 3.8157 -1.5352 H 0 0 0 0 0 0 0.5945 5.1130 -1.5179 H 0 0 0 0 0 0 0.7654 3.7280 0.5818 H 0 0 0 0 0 0 2.2410 3.6217 -0.3594 H 0 0 0 0 0 0 3.0709 1.2343 -0.6759 H 0 0 0 0 0 0 1.8750 -1.2301 -0.5905 H 0 0 0 0 0 0 -2.2970 0.4526 -0.0733 H 0 0 0 0 0 0 -2.8599 -3.4984 -0.1327 H 0 0 0 0 0 0 -6.8414 0.2309 1.2420 H 0 0 0 0 0 0 -6.4390 1.9281 1.0045 H 0 0 0 0 0 0 -7.2957 -1.7632 1.4182 H 0 0 0 0 0 0 -7.4844 -1.2768 -0.2903 H 0 0 0 0 0 0 -7.3572 -2.9854 0.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02794051 > 6.87401 > 0.000118518 > 1 > ZINC02794051-513 $$$$ ZINC02799267 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -2.8909 -0.2443 1.2011 C 0 0 0 0 0 0 -1.6712 0.2929 0.7117 O 0 0 0 0 0 0 -0.6782 -0.5800 0.3156 C 0 0 0 0 0 0 -0.8050 -1.9910 0.3615 C 0 0 0 0 0 0 0.2484 -2.8306 -0.0585 C 0 0 0 0 0 0 1.4419 -2.2432 -0.5296 C 0 0 0 0 0 0 1.5800 -0.8441 -0.5801 C 0 0 0 0 0 0 0.5216 -0.0039 -0.1581 C 0 0 0 0 0 0 0.5815 1.3725 -0.1777 O 0 0 0 0 0 0 1.7760 2.0006 -0.6364 C 0 0 0 0 0 0 1.6133 3.5209 -0.5590 C 0 0 0 0 0 0 2.5168 4.2631 -0.9435 O 0 0 0 0 0 0 0.4609 3.9877 -0.0604 N 0 0 0 0 0 0 0.2296 5.3580 0.0584 N 0 0 0 0 0 0 0.0851 -4.3001 0.0017 C 0 0 0 0 0 0 0.9667 -5.1409 -0.3507 N 0 0 0 0 0 0 0.4383 -6.4520 -0.1452 O 0 0 0 0 0 0 -2.7308 -0.8477 2.0957 H 0 0 0 0 0 0 -3.5599 0.5726 1.4714 H 0 0 0 0 0 0 -3.3951 -0.8450 0.4430 H 0 0 0 0 0 0 -1.7122 -2.4526 0.7195 H 0 0 0 0 0 0 2.2614 -2.8682 -0.8564 H 0 0 0 0 0 0 2.5115 -0.4426 -0.9483 H 0 0 0 0 0 0 2.6274 1.7109 -0.0189 H 0 0 0 0 0 0 1.9847 1.7253 -1.6712 H 0 0 0 0 0 0 -0.2428 3.3265 0.2472 H 0 0 0 0 0 0 1.1388 5.8218 0.0808 H 0 0 0 0 0 0 -0.2508 5.6861 -0.7773 H 0 0 0 0 0 0 -0.8799 -4.6485 0.3835 H 0 0 0 0 0 0 1.1533 -7.0047 -0.4298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 M END > ZINC02799267 > 24.5941 > 9.80328e-05 > 1 > ZINC02799267-514 $$$$ ZINC02838458 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 5.3926 0.3343 -1.1251 C 0 0 0 0 0 0 4.7997 0.7115 0.2410 C 0 0 0 0 0 0 3.6160 1.5739 0.0947 N 0 0 0 0 0 0 3.9336 3.0133 0.0907 C 0 0 0 0 0 0 3.6956 3.6612 1.4644 C 0 0 0 0 0 0 2.3739 1.0197 0.0093 C 0 0 0 0 0 0 2.1743 -0.1974 0.0794 O 0 0 0 0 0 0 1.1139 1.9322 -0.1028 C 0 0 0 0 0 0 1.0607 2.8901 -0.8758 O 0 0 0 0 0 0 0.1091 1.5064 0.6805 N 0 0 0 0 0 0 -1.1786 2.0661 0.8850 C 0 0 0 0 0 0 -2.1721 1.2256 1.4345 C 0 0 0 0 0 0 -3.4687 1.7205 1.6791 C 0 0 0 0 0 0 -3.7702 3.0625 1.3847 C 0 0 0 0 0 0 -2.7886 3.9145 0.8451 C 0 0 0 0 0 0 -1.4924 3.4186 0.5994 C 0 0 0 0 0 0 -5.4269 3.6699 1.6885 S 0 0 0 0 0 0 -5.8188 3.3509 3.0669 O 0 0 0 0 0 0 -5.5379 5.0338 1.1559 O 0 0 0 0 0 0 -6.3737 2.6904 0.6739 N 0 0 0 0 0 0 5.6883 1.2180 -1.6912 H 0 0 0 0 0 0 6.2762 -0.2928 -1.0041 H 0 0 0 0 0 0 4.6736 -0.2239 -1.7262 H 0 0 0 0 0 0 5.5574 1.2144 0.8437 H 0 0 0 0 0 0 4.5593 -0.1958 0.7989 H 0 0 0 0 0 0 4.9793 3.1588 -0.1844 H 0 0 0 0 0 0 3.3872 3.5441 -0.6879 H 0 0 0 0 0 0 2.6459 3.6237 1.7559 H 0 0 0 0 0 0 4.2788 3.1673 2.2422 H 0 0 0 0 0 0 3.9898 4.7110 1.4492 H 0 0 0 0 0 0 0.3077 0.6140 1.1127 H 0 0 0 0 0 0 -1.9528 0.1933 1.6667 H 0 0 0 0 0 0 -4.2378 1.0845 2.0934 H 0 0 0 0 0 0 -3.0310 4.9442 0.6257 H 0 0 0 0 0 0 -0.7538 4.0960 0.1964 H 0 0 0 0 0 0 -7.3463 2.7962 0.9537 H 0 0 0 0 0 0 -6.2438 2.9994 -0.2868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02838458 > 9.92821 > 8.99185e-05 > 1 > ZINC02838458-515 $$$$ ZINC02842757 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 3.6617 1.3597 -0.0878 C 0 0 0 0 0 0 2.2787 0.7010 -0.1136 C 0 0 0 0 0 0 1.1555 1.6903 0.2232 C 0 0 0 0 0 0 -0.1422 1.0186 0.1751 N 0 0 2 0 0 0 -1.5520 1.9847 0.2877 S 0 0 0 0 0 0 -2.6864 1.0587 0.3931 O 0 0 0 0 0 0 -1.2967 2.9975 1.3214 O 0 0 0 0 0 0 -1.6122 2.7921 -1.3104 C 0 0 0 0 0 0 -1.6980 4.1975 -1.3879 C 0 0 0 0 0 0 -1.7247 4.8243 -2.6518 C 0 0 0 0 0 0 -1.6577 4.0399 -3.8213 C 0 0 0 0 0 0 -1.5718 2.6344 -3.7440 C 0 0 0 0 0 0 -1.5452 2.0078 -2.4801 C 0 0 0 0 0 0 -1.7060 4.8491 -5.4184 S 0 0 0 0 0 0 -0.5767 5.7805 -5.5258 O 0 0 0 0 0 0 -1.9661 3.8362 -6.4491 O 0 0 0 0 0 0 -3.1139 5.7946 -5.3197 N 0 0 0 0 0 0 3.7264 2.1719 -0.8126 H 0 0 0 0 0 0 3.8858 1.7704 0.8972 H 0 0 0 0 0 0 4.4412 0.6368 -0.3305 H 0 0 0 0 0 0 2.2661 -0.1306 0.5923 H 0 0 0 0 0 0 2.1059 0.2707 -1.1014 H 0 0 0 0 0 0 1.1591 2.5216 -0.4834 H 0 0 0 0 0 0 1.2990 2.1175 1.2176 H 0 0 0 0 0 0 -0.2141 0.2729 0.8654 H 0 0 0 0 0 0 -1.7426 4.7835 -0.4809 H 0 0 0 0 0 0 -1.7911 5.8997 -2.7368 H 0 0 0 0 0 0 -1.5235 2.0476 -4.6503 H 0 0 0 0 0 0 -1.4746 0.9328 -2.3941 H 0 0 0 0 0 0 -3.0810 6.4869 -6.0651 H 0 0 0 0 0 0 -3.9223 5.1873 -5.4339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02842757 > -31.6039 > 0.000174521 > 1 > 4_R_5_3_25 > 4_R_5_3_25 > ZINC02842757-516 $$$$ ZINC02843963 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 1.4866 -2.0745 0.3824 C 0 0 0 0 0 0 1.3107 -0.5747 0.0815 C 0 0 0 0 0 0 -0.1310 -0.1133 -0.2682 C 0 0 0 0 0 0 -1.1089 -0.4574 0.8853 C 0 0 0 0 0 0 -0.6207 -0.8143 -1.5552 C 0 0 0 0 0 0 -0.0804 1.4127 -0.5480 C 0 0 0 0 0 0 0.5269 1.8192 -1.5368 O 0 0 0 0 0 0 -0.7220 2.2235 0.3123 N 0 0 0 0 0 0 -0.8341 3.6395 0.3022 C 0 0 0 0 0 0 -1.9229 4.2091 0.9994 C 0 0 0 0 0 0 -2.0862 5.6079 1.0466 C 0 0 0 0 0 0 -1.1515 6.4415 0.4063 C 0 0 0 0 0 0 -0.0538 5.8903 -0.2801 C 0 0 0 0 0 0 0.1076 4.4910 -0.3286 C 0 0 0 0 0 0 -1.3823 8.2160 0.4686 S 0 0 0 0 0 0 -1.7742 8.6114 1.8273 O 0 0 0 0 0 0 -0.2646 8.8666 -0.2270 O 0 0 0 0 0 0 -2.7460 8.4447 -0.5174 N 0 0 0 0 0 0 0.9101 -2.3879 1.2521 H 0 0 0 0 0 0 1.1926 -2.6956 -0.4633 H 0 0 0 0 0 0 2.5325 -2.2977 0.5946 H 0 0 0 0 0 0 1.9828 -0.3131 -0.7386 H 0 0 0 0 0 0 1.6734 -0.0074 0.9404 H 0 0 0 0 0 0 -2.1098 -0.0643 0.7002 H 0 0 0 0 0 0 -1.2235 -1.5353 0.9992 H 0 0 0 0 0 0 -0.7589 -0.0716 1.8438 H 0 0 0 0 0 0 0.0950 -0.6981 -2.3708 H 0 0 0 0 0 0 -0.7735 -1.8827 -1.4061 H 0 0 0 0 0 0 -1.5695 -0.3992 -1.8980 H 0 0 0 0 0 0 -1.2374 1.7392 1.0290 H 0 0 0 0 0 0 -2.6474 3.5807 1.4967 H 0 0 0 0 0 0 -2.9196 6.0534 1.5706 H 0 0 0 0 0 0 0.6625 6.5396 -0.7622 H 0 0 0 0 0 0 0.9661 4.0923 -0.8491 H 0 0 0 0 0 0 -2.4660 8.3280 -1.4885 H 0 0 0 0 0 0 -3.0942 9.3873 -0.3579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 M END > ZINC02843963 > -15.6701 > 7.95754e-05 > 1 > ZINC02843963-517 $$$$ ZINC02848339 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 2.0877 6.5080 9.1983 C 0 0 0 0 0 0 1.6581 6.1227 7.7977 C 0 0 0 0 0 0 2.6231 5.9800 6.7773 C 0 0 0 0 0 0 2.2230 5.6281 5.4726 C 0 0 0 0 0 0 0.8585 5.4255 5.1926 C 0 0 0 0 0 0 -0.1100 5.5633 6.2056 C 0 0 0 0 0 0 0.2916 5.9154 7.5099 C 0 0 0 0 0 0 0.3649 4.9478 3.5388 S 0 0 0 0 0 0 0.7578 6.0079 2.6031 O 0 0 0 0 0 0 -1.0164 4.4416 3.5874 O 0 0 0 0 0 0 1.3752 3.6007 3.2189 N 0 0 1 0 0 0 1.0596 2.3316 3.8761 C 0 0 0 0 0 0 0.3694 1.3571 2.9007 C 0 0 1 0 0 0 1.1189 0.9726 2.2060 H 0 0 0 0 0 0 -0.2447 0.1534 3.6257 C 0 0 0 0 0 0 -0.6696 2.0431 2.1259 N 0 0 2 0 0 0 -0.3508 2.5495 0.5266 S 0 0 0 0 0 0 1.0930 2.8033 0.4331 O 0 0 0 0 0 0 -1.3300 3.5878 0.1941 O 0 0 0 0 0 0 -0.7500 1.0659 -0.4380 C 0 0 0 0 0 0 2.0930 7.5931 9.3048 H 0 0 0 0 0 0 1.4081 6.0934 9.9435 H 0 0 0 0 0 0 3.0899 6.1371 9.4153 H 0 0 0 0 0 0 3.6706 6.1419 6.9882 H 0 0 0 0 0 0 2.9485 5.5146 4.6799 H 0 0 0 0 0 0 -1.1532 5.4023 5.9751 H 0 0 0 0 0 0 -0.4533 6.0275 8.2850 H 0 0 0 0 0 0 1.4469 3.4828 2.2015 H 0 0 0 0 0 0 0.4316 2.5193 4.7491 H 0 0 0 0 0 0 1.9834 1.8900 4.2515 H 0 0 0 0 0 0 -0.6988 -0.5415 2.9185 H 0 0 0 0 0 0 0.5129 -0.3960 4.1855 H 0 0 0 0 0 0 -1.0185 0.4634 4.3290 H 0 0 0 0 0 0 -1.1540 2.7949 2.6343 H 0 0 0 0 0 0 -0.0996 0.2509 -0.1330 H 0 0 0 0 0 0 -1.7939 0.8108 -0.2699 H 0 0 0 0 0 0 -0.5927 1.2953 -1.4900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02848339 > 13_R_16_12_15_14 > -96.443 > 0.000133098 > 1 > 11_R_8_12_28 > 13_R_16_12_15_14 > 16_R_17_13_34 > 11_R_8_12_28 > 13_R_16_12_15_14 > 16_R_17_13_34 > ZINC02848339-518 $$$$ ZINC02848340 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.3095 -1.0531 1.6291 C 0 0 0 0 0 0 0.7229 0.2974 1.0816 C 0 0 0 0 0 0 -0.2531 1.2948 0.8734 C 0 0 0 0 0 0 0.1232 2.5569 0.3737 C 0 0 0 0 0 0 1.4781 2.8190 0.0947 C 0 0 0 0 0 0 2.4554 1.8223 0.2811 C 0 0 0 0 0 0 2.0760 0.5586 0.7757 C 0 0 0 0 0 0 1.9648 4.4623 -0.4241 S 0 0 0 0 0 0 3.3164 4.4079 -0.9989 O 0 0 0 0 0 0 0.8450 5.0745 -1.1515 O 0 0 0 0 0 0 2.0837 5.2934 1.0692 N 0 0 2 0 0 0 3.1446 4.9219 2.0033 C 0 0 0 0 0 0 2.5250 4.5939 3.3726 C 0 0 2 0 0 0 2.2037 5.5311 3.8325 H 0 0 0 0 0 0 3.5246 3.9140 4.3171 C 0 0 0 0 0 0 1.3388 3.7472 3.1895 N 0 0 2 0 0 0 -0.0409 3.9104 4.1817 S 0 0 0 0 0 0 -0.7664 2.6383 4.1062 O 0 0 0 0 0 0 0.3928 4.4730 5.4651 O 0 0 0 0 0 0 -1.0078 5.1667 3.2956 C 0 0 0 0 0 0 -0.1941 -1.6354 0.8570 H 0 0 0 0 0 0 1.1711 -1.6222 1.9794 H 0 0 0 0 0 0 -0.3759 -0.9309 2.4688 H 0 0 0 0 0 0 -1.2908 1.0981 1.1051 H 0 0 0 0 0 0 -0.6149 3.3301 0.2191 H 0 0 0 0 0 0 3.4899 2.0374 0.0543 H 0 0 0 0 0 0 2.8273 -0.2048 0.9220 H 0 0 0 0 0 0 1.1785 5.2649 1.5333 H 0 0 0 0 0 0 3.7023 4.0691 1.6138 H 0 0 0 0 0 0 3.8570 5.7444 2.0825 H 0 0 0 0 0 0 4.3985 4.5456 4.4804 H 0 0 0 0 0 0 3.0766 3.7226 5.2933 H 0 0 0 0 0 0 3.8739 2.9612 3.9181 H 0 0 0 0 0 0 1.4892 2.7840 2.8849 H 0 0 0 0 0 0 -1.2521 4.8065 2.2994 H 0 0 0 0 0 0 -1.9285 5.3303 3.8535 H 0 0 0 0 0 0 -0.4462 6.0971 3.2532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC02848340 > 13_S_16_12_15_14 > -94.3177 > 6.12271e-05 > 1 > 11_S_8_12_28 > 13_S_16_12_15_14 > 16_R_17_13_34 > 11_S_8_12_28 > 13_S_16_12_15_14 > 16_R_17_13_34 > ZINC02848340-519 $$$$ ZINC02851533 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.4270 3.2346 -0.6975 C 0 0 0 0 0 0 1.2532 1.7171 -0.5794 C 0 0 0 0 0 0 -0.0367 1.3335 0.1575 C 0 0 0 0 0 0 -0.1622 -0.1210 0.2345 N 0 0 2 0 0 0 -1.6426 -0.7714 0.8001 S 0 0 0 0 0 0 -1.4338 -2.2168 0.9489 O 0 0 0 0 0 0 -2.0693 0.0585 1.9353 O 0 0 0 0 0 0 -2.7535 -0.4875 -0.5718 C 0 0 0 0 0 0 -3.9925 0.1722 -0.3523 C 0 0 0 0 0 0 -4.8733 0.4265 -1.4321 C 0 0 0 0 0 0 -4.4546 0.0009 -2.7036 C 0 0 0 0 0 0 -3.2472 -0.6362 -2.9106 C 0 0 0 0 0 0 -2.3532 -0.9036 -1.8631 C 0 0 0 0 0 0 -3.1719 -0.9024 -4.2804 N 0 0 0 0 0 0 -2.4055 -1.3667 -4.7408 H 0 0 0 0 0 0 -4.2788 -0.4522 -4.8920 C 0 0 0 0 0 0 -4.5237 -0.5265 -6.0877 O 0 0 0 0 0 0 -5.0670 0.0974 -3.9545 N 0 0 0 0 0 0 -5.9668 0.5149 -4.1291 H 0 0 0 0 0 0 0.6011 3.6856 -1.2487 H 0 0 0 0 0 0 1.4712 3.7052 0.2852 H 0 0 0 0 0 0 2.3496 3.4804 -1.2242 H 0 0 0 0 0 0 2.1166 1.2983 -0.0604 H 0 0 0 0 0 0 1.2506 1.2785 -1.5785 H 0 0 0 0 0 0 -0.9046 1.7448 -0.3601 H 0 0 0 0 0 0 -0.0444 1.7458 1.1684 H 0 0 0 0 0 0 0.5934 -0.5430 0.7722 H 0 0 0 0 0 0 -4.2579 0.4793 0.6494 H 0 0 0 0 0 0 -5.8196 0.9254 -1.2810 H 0 0 0 0 0 0 -1.4053 -1.3985 -2.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC02851533 > -20.7114 > 0.00014506 > 1 > 4_R_5_3_27 > 4_R_5_3_27 > ZINC02851533-520 $$$$ ZINC02864419 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -4.9295 8.6483 0.1378 C 0 0 0 0 0 0 -5.2134 7.3902 -0.4513 O 0 0 0 0 0 0 -6.3813 6.7875 0.0891 C 0 0 0 0 0 0 -6.6046 5.4491 -0.6197 C 0 0 0 0 0 0 -5.3719 4.6791 -0.5789 N 0 0 0 0 0 0 -5.2914 3.3488 -0.4927 C 0 0 0 0 0 0 -6.2785 2.6168 -0.4786 O 0 0 0 0 0 0 -3.8997 2.7812 -0.4908 C 0 0 0 0 0 0 -3.6672 1.4943 -1.0212 C 0 0 0 0 0 0 -2.3738 0.9368 -1.0101 C 0 0 0 0 0 0 -1.2890 1.6550 -0.4654 C 0 0 0 0 0 0 -1.5221 2.9360 0.0831 C 0 0 0 0 0 0 -2.8164 3.4922 0.0757 C 0 0 0 0 0 0 -0.0687 1.0858 -0.4802 N 0 0 0 0 0 0 1.4813 1.7382 -0.1139 S 0 0 0 0 0 0 1.3803 2.3575 1.2130 O 0 0 0 0 0 0 2.4261 0.6485 -0.3829 O 0 0 0 0 0 0 1.7022 3.0316 -1.3732 C 0 0 0 0 0 0 -5.7444 9.3547 -0.0261 H 0 0 0 0 0 0 -4.7593 8.5532 1.2112 H 0 0 0 0 0 0 -4.0278 9.0675 -0.3088 H 0 0 0 0 0 0 -7.2493 7.4343 -0.0491 H 0 0 0 0 0 0 -6.2572 6.6273 1.1616 H 0 0 0 0 0 0 -6.8784 5.6134 -1.6624 H 0 0 0 0 0 0 -7.4307 4.9106 -0.1512 H 0 0 0 0 0 0 -4.5188 5.2147 -0.6334 H 0 0 0 0 0 0 -4.4900 0.9298 -1.4378 H 0 0 0 0 0 0 -2.2279 -0.0492 -1.4271 H 0 0 0 0 0 0 -0.7222 3.5021 0.5363 H 0 0 0 0 0 0 -2.9679 4.4631 0.5244 H 0 0 0 0 0 0 -0.0395 0.0988 -0.6812 H 0 0 0 0 0 0 0.9314 3.7885 -1.2562 H 0 0 0 0 0 0 2.6834 3.4791 -1.2286 H 0 0 0 0 0 0 1.6459 2.5785 -2.3601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC02864419 > -63.7938 > 9.73972e-05 > 1 > ZINC02864419-521 $$$$ ZINC02878107 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.4742 4.5304 -2.1149 C 0 0 0 0 0 0 -0.4584 3.8603 -1.1839 C 0 0 0 0 0 0 -0.5551 2.4043 -1.2884 N 0 0 2 0 0 0 0.3346 1.4555 -0.1717 S 0 0 0 0 0 0 0.2156 0.0632 -0.6218 O 0 0 0 0 0 0 1.6477 2.0976 -0.0181 O 0 0 0 0 0 0 -0.5890 1.6555 1.3503 C 0 0 0 0 0 0 0.0657 2.0707 2.5244 C 0 0 0 0 0 0 -0.6737 2.2474 3.7111 C 0 0 0 0 0 0 -2.0695 2.0134 3.7267 C 0 0 0 0 0 0 -2.7133 1.5989 2.5392 C 0 0 0 0 0 0 -1.9763 1.4228 1.3512 C 0 0 0 0 0 0 -2.8175 2.1742 4.8347 N 0 0 0 0 0 0 -2.3777 2.6433 6.4322 S 0 0 0 0 0 0 -3.6135 2.5263 7.2139 O 0 0 0 0 0 0 -1.1719 1.8832 6.7812 O 0 0 0 0 0 0 -1.9584 4.4040 6.2544 C 0 0 0 0 0 0 -1.2953 4.2667 -3.1578 H 0 0 0 0 0 0 -2.4944 4.2378 -1.8637 H 0 0 0 0 0 0 -1.4138 5.6164 -2.0355 H 0 0 0 0 0 0 -0.6378 4.1634 -0.1514 H 0 0 0 0 0 0 0.5576 4.1713 -1.4346 H 0 0 0 0 0 0 -0.3393 2.0691 -2.2260 H 0 0 0 0 0 0 1.1320 2.2450 2.5101 H 0 0 0 0 0 0 -0.1454 2.5494 4.6028 H 0 0 0 0 0 0 -3.7777 1.4136 2.5250 H 0 0 0 0 0 0 -2.4606 1.1084 0.4380 H 0 0 0 0 0 0 -3.7566 1.8100 4.7928 H 0 0 0 0 0 0 -2.8250 4.9392 5.8738 H 0 0 0 0 0 0 -1.6938 4.7872 7.2381 H 0 0 0 0 0 0 -1.1136 4.5132 5.5800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02878107 > -64.0031 > 0.000128077 > 1 > 3_R_4_2_23 > 3_R_4_2_23 > ZINC02878107-522 $$$$ ZINC02879248 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.1213 -2.0301 3.9506 C 0 0 0 0 0 0 -3.6877 -2.0633 2.4752 C 0 0 0 0 0 0 -3.5473 -0.7039 1.9098 N 0 0 0 0 0 0 -4.7031 -0.0414 1.3850 C 0 0 0 0 0 0 -6.0108 -0.5879 1.4744 C 0 0 0 0 0 0 -7.1136 0.1031 0.9344 C 0 0 0 0 0 0 -6.9180 1.3420 0.2993 C 0 0 0 0 0 0 -5.6318 1.9018 0.2155 C 0 0 0 0 0 0 -4.5272 1.2090 0.7611 C 0 0 0 0 0 0 -3.1504 1.7893 0.6909 C 0 0 0 0 0 0 -2.9833 2.8594 0.0994 O 0 0 0 0 0 0 -2.1527 1.1054 1.3111 N 0 0 0 0 0 0 -2.3120 -0.1100 1.9235 C 0 0 0 0 0 0 -1.3574 -0.6666 2.4737 O 0 0 0 0 0 0 -0.8004 1.7186 1.3074 C 0 0 0 0 0 0 0.0386 1.2731 0.0957 C 0 0 0 0 0 0 -8.3174 2.2338 -0.3751 S 0 0 0 0 0 0 -8.1839 2.3215 -1.8339 O 0 0 0 0 0 0 -9.5408 1.7193 0.2532 O 0 0 0 0 0 0 -8.1009 3.8048 0.2348 N 0 0 0 0 0 0 -5.0717 -1.5144 4.0874 H 0 0 0 0 0 0 -4.2352 -3.0415 4.3420 H 0 0 0 0 0 0 -3.3764 -1.5248 4.5668 H 0 0 0 0 0 0 -4.3838 -2.6561 1.8828 H 0 0 0 0 0 0 -2.7572 -2.6292 2.3946 H 0 0 0 0 0 0 -6.2040 -1.5328 1.9586 H 0 0 0 0 0 0 -8.1095 -0.3115 1.0020 H 0 0 0 0 0 0 -5.5050 2.8599 -0.2704 H 0 0 0 0 0 0 -0.2584 1.4855 2.2260 H 0 0 0 0 0 0 -0.8595 2.8088 1.3198 H 0 0 0 0 0 0 0.1872 0.1926 0.0880 H 0 0 0 0 0 0 1.0247 1.7381 0.1181 H 0 0 0 0 0 0 -0.4353 1.5567 -0.8449 H 0 0 0 0 0 0 -8.6590 4.4421 -0.3294 H 0 0 0 0 0 0 -8.4060 3.8231 1.2050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC02879248 > -1.73976 > 5.14271e-05 > 1 > ZINC02879248-523 $$$$ ZINC02879356 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.6039 -2.6804 2.1526 C 0 0 0 0 0 0 1.3393 -2.1370 0.8708 O 0 0 0 0 0 0 2.5179 -1.9458 0.1039 C 0 0 0 0 0 0 2.1369 -1.3414 -1.2518 C 0 0 0 0 0 0 1.7239 0.0010 -1.0533 O 0 0 0 0 0 0 1.3447 0.6473 -2.2665 C 0 0 0 0 0 0 0.8315 2.0547 -1.9546 C 0 0 0 0 0 0 0.5753 2.8273 -2.8751 O 0 0 0 0 0 0 0.6886 2.3289 -0.6481 N 0 0 0 0 0 0 0.2334 3.5030 0.0088 C 0 0 0 0 0 0 -0.0009 3.4003 1.4097 C 0 0 0 0 0 0 -0.4484 4.5094 2.1672 C 0 0 0 0 0 0 -0.6447 5.7121 1.4733 C 0 0 0 0 0 0 -0.4157 5.8235 0.1240 C 0 0 0 0 0 0 0.0274 4.7444 -0.6563 C 0 0 0 0 0 0 -0.7196 7.2237 -0.2597 C 0 0 0 0 0 0 -0.6311 7.7123 -1.3819 O 0 0 0 0 0 0 -1.1049 7.8368 0.8733 N 0 0 0 0 0 0 -1.0978 7.0401 1.9559 C 0 0 0 0 0 0 -1.3982 7.3338 3.1093 O 0 0 0 0 0 0 2.0832 -3.6574 2.0773 H 0 0 0 0 0 0 2.2452 -2.0195 2.7373 H 0 0 0 0 0 0 0.6680 -2.8071 2.6970 H 0 0 0 0 0 0 3.0106 -2.9070 -0.0498 H 0 0 0 0 0 0 3.2218 -1.2945 0.6246 H 0 0 0 0 0 0 1.3456 -1.9294 -1.7196 H 0 0 0 0 0 0 3.0007 -1.3613 -1.9181 H 0 0 0 0 0 0 0.5530 0.0903 -2.7698 H 0 0 0 0 0 0 2.1949 0.7159 -2.9467 H 0 0 0 0 0 0 0.9343 1.5357 -0.0695 H 0 0 0 0 0 0 0.1587 2.4591 1.9163 H 0 0 0 0 0 0 -0.6322 4.4402 3.2301 H 0 0 0 0 0 0 0.1982 4.8891 -1.7132 H 0 0 0 0 0 0 -1.3725 8.8028 0.9059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 M END > ZINC02879356 > -0.887486 > 6.1103e-05 > 1 > ZINC02879356-524 $$$$ ZINC02901838 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 -8.7162 -0.8853 -1.3352 C 0 0 0 0 0 0 -7.4649 -0.0379 -1.2471 C 0 0 0 0 0 0 -7.5311 1.2955 -1.0873 C 0 0 0 0 0 0 -6.2825 -0.7521 -1.3425 N 0 0 0 0 0 0 -5.0316 -0.1496 -1.2667 N 0 0 0 0 0 0 -3.9076 -0.8689 -1.2441 C 0 0 0 0 0 0 -3.9154 -2.1030 -1.3148 O 0 0 0 0 0 0 -2.5577 -0.1292 -1.1513 C 0 0 1 0 0 0 -2.3133 0.2365 -2.1499 H 0 0 0 0 0 0 -2.5389 1.0567 -0.1288 C 0 0 1 0 0 0 -2.7833 0.6910 0.8698 H 0 0 0 0 0 0 -1.1890 1.7964 -0.0360 C 0 0 0 0 0 0 -1.1812 3.0305 0.0348 O 0 0 0 0 0 0 -0.0649 1.0771 -0.0143 N 0 0 0 0 0 0 1.1860 1.6798 0.0610 N 0 0 0 0 0 0 2.3684 0.9656 -0.0351 C 0 0 0 0 0 0 2.4345 -0.3678 -0.1951 C 0 0 0 0 0 0 3.6196 1.8131 0.0523 C 0 0 0 0 0 0 -3.4836 2.0576 -0.4811 O 0 0 0 0 0 0 -1.6130 -1.1302 -0.7991 O 0 0 0 0 0 0 -9.3098 -0.7764 -0.4268 H 0 0 0 0 0 0 -9.3277 -0.5676 -2.1804 H 0 0 0 0 0 0 -8.4899 -1.9445 -1.4637 H 0 0 0 0 0 0 -6.6524 1.9197 -1.0201 H 0 0 0 0 0 0 -8.4877 1.7934 -1.0193 H 0 0 0 0 0 0 -6.2739 -1.7629 -1.4362 H 0 0 0 0 0 0 -5.0067 0.8597 -1.1484 H 0 0 0 0 0 0 -0.0898 0.0679 -0.1328 H 0 0 0 0 0 0 1.1773 2.6906 0.1549 H 0 0 0 0 0 0 1.5559 -0.9920 -0.2620 H 0 0 0 0 0 0 3.3912 -0.8655 -0.2638 H 0 0 0 0 0 0 4.2317 1.4954 0.8972 H 0 0 0 0 0 0 4.2128 1.7044 -0.8564 H 0 0 0 0 0 0 3.3933 2.8723 0.1811 H 0 0 0 0 0 0 -3.0188 2.8728 -0.2862 H 0 0 0 0 0 0 -2.0778 -1.9453 -0.9940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02901838 > 8_R_20_6_10_9 > 10_S_19_12_8_11 > -5.52088 > 3.79851e-05 > 1 > 8_R_20_6_10_9 > 10_S_19_12_8_11 > 8_R_20_6_10_9 > 10_S_19_12_8_11 > ZINC02901838-525 $$$$ ZINC02901839 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 1.2531 4.1308 5.8472 C 0 0 0 0 0 0 1.7563 3.5652 4.5363 C 0 0 0 0 0 0 2.7871 4.1270 3.8807 C 0 0 0 0 0 0 1.0673 2.4486 4.0938 N 0 0 0 0 0 0 1.3677 1.8048 2.8991 N 0 0 0 0 0 0 0.5660 0.8562 2.4066 C 0 0 0 0 0 0 -0.4508 0.4793 2.9973 O 0 0 0 0 0 0 0.9547 0.1849 1.0765 C 0 0 2 0 0 0 1.9554 -0.2423 1.1691 H 0 0 0 0 0 0 0.8622 1.1493 -0.1370 C 0 0 1 0 0 0 0.0533 1.8681 0.0072 H 0 0 0 0 0 0 2.1686 1.9275 -0.3907 C 0 0 0 0 0 0 2.8263 2.3879 0.5462 O 0 0 0 0 0 0 2.5464 2.0710 -1.6639 N 0 0 0 0 0 0 3.7109 2.7478 -2.0144 N 0 0 0 0 0 0 4.1349 2.8845 -3.3256 C 0 0 0 0 0 0 3.4769 2.3902 -4.3887 C 0 0 0 0 0 0 5.4301 3.6514 -3.4866 C 0 0 0 0 0 0 0.5383 0.3496 -1.2684 O 0 0 0 0 0 0 0.0288 -0.8812 0.8657 O 0 0 0 0 0 0 2.0501 4.1231 6.5916 H 0 0 0 0 0 0 0.9253 5.1621 5.7117 H 0 0 0 0 0 0 0.4136 3.5615 6.2482 H 0 0 0 0 0 0 3.2817 4.9999 4.2819 H 0 0 0 0 0 0 3.1630 3.7447 2.9432 H 0 0 0 0 0 0 0.2680 2.0793 4.5999 H 0 0 0 0 0 0 2.1822 2.1462 2.3951 H 0 0 0 0 0 0 2.0144 1.6309 -2.4045 H 0 0 0 0 0 0 4.2427 3.1311 -1.2403 H 0 0 0 0 0 0 3.8631 2.5322 -5.3878 H 0 0 0 0 0 0 2.5524 1.8400 -4.2986 H 0 0 0 0 0 0 5.8357 3.9837 -2.5302 H 0 0 0 0 0 0 6.1808 3.0256 -3.9705 H 0 0 0 0 0 0 5.2712 4.5330 -4.1086 H 0 0 0 0 0 0 0.1021 -0.4043 -0.8677 H 0 0 0 0 0 0 -0.5348 -0.8444 1.6389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02901839 > 8_S_20_6_10_9 > 10_S_19_12_8_11 > -12.3349 > 7.7005e-05 > 1 > 8_S_20_6_10_9 > 10_S_19_12_8_11 > 8_S_20_6_10_9 > 10_S_19_12_8_11 > ZINC02901839-526 $$$$ ZINC02901840 3D Structure written by MMmdl. 36 35 0 0 1 0 999 V2000 0.3197 3.8319 5.1370 C 0 0 0 0 0 0 0.6031 3.2355 3.7749 C 0 0 0 0 0 0 1.8601 3.1019 3.3164 C 0 0 0 0 0 0 -0.5270 2.8510 3.0731 N 0 0 0 0 0 0 -0.4664 2.2611 1.8160 N 0 0 0 0 0 0 -1.5535 1.7267 1.2522 C 0 0 0 0 0 0 -2.6627 1.7613 1.7939 O 0 0 0 0 0 0 -1.4173 1.0854 -0.1411 C 0 0 1 0 0 0 -1.0114 1.8223 -0.8372 H 0 0 0 0 0 0 -0.5626 -0.2110 -0.1288 C 0 0 2 0 0 0 -0.6929 -0.7455 0.8141 H 0 0 0 0 0 0 0.9416 0.0556 -0.3363 C 0 0 0 0 0 0 1.4995 1.0099 0.2119 O 0 0 0 0 0 0 1.5986 -0.7904 -1.1345 N 0 0 0 0 0 0 2.9568 -0.6459 -1.4016 N 0 0 0 0 0 0 3.6508 -1.4951 -2.2471 C 0 0 0 0 0 0 3.0992 -2.5390 -2.8901 C 0 0 0 0 0 0 5.1182 -1.1580 -2.4044 C 0 0 0 0 0 0 -1.0639 -1.0386 -1.1721 O 0 0 0 0 0 0 -2.7355 0.7420 -0.5685 O 0 0 0 0 0 0 0.8037 3.2409 5.9154 H 0 0 0 0 0 0 0.7095 4.8490 5.1916 H 0 0 0 0 0 0 -0.7476 3.8691 5.3583 H 0 0 0 0 0 0 2.0889 2.6773 2.3501 H 0 0 0 0 0 0 2.6996 3.4225 3.9165 H 0 0 0 0 0 0 -1.4570 2.9330 3.4727 H 0 0 0 0 0 0 0.4554 2.1972 1.3916 H 0 0 0 0 0 0 1.0984 -1.5284 -1.6143 H 0 0 0 0 0 0 3.4114 0.1355 -0.9414 H 0 0 0 0 0 0 3.6981 -3.1636 -3.5374 H 0 0 0 0 0 0 2.0557 -2.7985 -2.7940 H 0 0 0 0 0 0 5.7345 -1.9981 -2.0823 H 0 0 0 0 0 0 5.3471 -0.9506 -3.4504 H 0 0 0 0 0 0 5.4073 -0.2851 -1.8179 H 0 0 0 0 0 0 -1.9673 -0.7302 -1.2613 H 0 0 0 0 0 0 -3.2895 1.0397 0.1534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC02901840 > 8_R_20_6_10_9 > 10_R_19_12_8_11 > -12.3349 > 0.000103981 > 1 > 8_R_20_6_10_9 > 10_R_19_12_8_11 > 8_R_20_6_10_9 > 10_R_19_12_8_11 > ZINC02901840-527 $$$$ ZINC02910283 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.3437 -0.4748 0.2559 C 0 0 0 0 0 0 -3.5438 -1.2056 0.1605 C 0 0 0 0 0 0 -4.7941 -0.5419 0.1405 C 0 0 0 0 0 0 -4.8136 0.8709 0.2275 C 0 0 0 0 0 0 -3.6127 1.5996 0.3249 C 0 0 0 0 0 0 -2.3674 0.9370 0.3261 C 0 0 0 0 0 0 -1.0985 1.7328 0.4423 C 0 0 0 0 0 0 -1.0733 2.8175 1.0210 O 0 0 0 0 0 0 -0.0335 1.2124 -0.1724 N 0 0 0 0 0 0 1.2958 1.7975 -0.2154 C 0 0 0 0 0 0 2.3357 0.6738 -0.1343 C 0 0 0 0 0 0 2.0173 -0.3281 -1.0861 O 0 0 0 0 0 0 -6.0153 -1.2857 0.0376 N 0 0 0 0 0 0 -7.1045 -1.0773 0.7972 C 0 0 0 0 0 0 -7.2337 -0.2473 1.6961 O 0 0 0 0 0 0 -8.2334 -2.0283 0.4324 C 0 0 0 0 0 0 -7.6271 -2.8658 -0.6924 C 0 0 0 0 0 0 -6.2290 -2.2854 -0.8349 C 0 0 0 0 0 0 -5.4378 -2.7210 -1.6707 O 0 0 0 0 0 0 -1.4067 -1.0116 0.2808 H 0 0 0 0 0 0 -3.4920 -2.2836 0.1027 H 0 0 0 0 0 0 -5.7490 1.4124 0.2258 H 0 0 0 0 0 0 -3.6459 2.6779 0.3989 H 0 0 0 0 0 0 -0.1287 0.3346 -0.6628 H 0 0 0 0 0 0 1.4008 2.3484 -1.1508 H 0 0 0 0 0 0 1.4494 2.5121 0.5958 H 0 0 0 0 0 0 3.3357 1.0668 -0.3246 H 0 0 0 0 0 0 2.3447 0.2337 0.8644 H 0 0 0 0 0 0 2.6955 -0.9885 -1.0741 H 0 0 0 0 0 0 -9.1064 -1.4654 0.1020 H 0 0 0 0 0 0 -8.5075 -2.6348 1.2956 H 0 0 0 0 0 0 -8.1759 -2.7576 -1.6280 H 0 0 0 0 0 0 -7.5705 -3.9232 -0.4339 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 M END > ZINC02910283 > 4.52422 > 7.18962e-05 > 1 > ZINC02910283-528 $$$$ ZINC02928182 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 4.6321 1.9630 0.5411 C 0 0 0 0 0 0 3.5188 1.4852 0.6928 C 0 0 0 0 0 0 2.1696 0.9271 0.8614 C 0 0 0 0 0 0 1.2841 1.5882 -0.0266 O 0 0 0 0 0 0 -0.0511 1.1179 0.0516 C 0 0 2 0 0 0 -0.0878 0.0269 0.0757 H 0 0 0 0 0 0 -0.8585 1.6487 -1.1445 C 0 0 2 0 0 0 -0.2777 2.3965 -1.6882 H 0 0 0 0 0 0 -2.0106 2.2720 -0.5258 N 0 0 0 0 0 0 -1.9206 2.2965 0.8476 C 0 0 0 0 0 0 -2.8168 2.8295 1.6124 N 0 0 0 0 0 0 -2.6018 2.8121 2.9815 N 0 3 0 0 0 0 -2.1845 3.8285 3.5246 O 0 0 0 0 0 0 -2.8335 1.7830 3.6092 O 0 5 0 0 0 0 -0.7462 1.6605 1.2018 N 0 0 0 0 0 0 -1.2319 0.5699 -1.9854 O 0 0 0 0 0 0 -1.7049 0.9825 -3.2564 C 0 0 0 0 0 0 -2.0604 -0.2075 -4.0423 C 0 0 0 0 0 0 -2.3521 -1.2076 -4.6791 C 0 0 0 0 0 0 5.6003 2.3889 0.4032 H 0 0 0 0 0 0 1.8683 1.0657 1.9004 H 0 0 0 0 0 0 2.2092 -0.1425 0.6509 H 0 0 0 0 0 0 -2.7381 2.6846 -1.0867 H 0 0 0 0 0 0 -0.4458 1.4107 2.1320 H 0 0 0 0 0 0 -2.5908 1.6121 -3.1660 H 0 0 0 0 0 0 -0.9379 1.5379 -3.7980 H 0 0 0 0 0 0 -2.6048 -2.0877 -5.2263 H 0 0 0 0 0 0 1 2 3 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 3 0 0 0 19 27 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC02928182 > 5_R_4_15_7_6 > 7_R_16_9_5_8 > 14.9963 > 8.68112e-05 > 1 > 5_R_4_15_7_6 > 7_R_16_9_5_8 > 5_R_4_15_7_6 > 7_R_16_9_5_8 > ZINC02928182-529 $$$$ ZINC02928184 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 1.0138 4.5929 0.3647 C 0 0 0 0 0 0 1.1465 3.3846 0.2499 C 0 0 0 0 0 0 1.2829 1.9281 0.1078 C 0 0 0 0 0 0 -0.0095 1.3494 0.0416 O 0 0 0 0 0 0 0.0087 -0.0621 -0.0907 C 0 0 1 0 0 0 0.7266 -0.5166 0.5951 H 0 0 0 0 0 0 -1.3989 -0.6250 0.1665 C 0 0 1 0 0 0 -2.1244 0.1888 0.2255 H 0 0 0 0 0 0 -1.6592 -1.4349 -1.0060 N 0 0 0 0 0 0 -0.6712 -1.3159 -1.9570 C 0 0 0 0 0 0 -0.7025 -1.9218 -3.0990 N 0 0 0 0 0 0 0.3419 -1.7037 -3.9835 N 0 3 0 0 0 0 1.4004 -2.3025 -3.8168 O 0 0 0 0 0 0 0.1756 -0.9160 -4.9076 O 0 5 0 0 0 0 0.2981 -0.4714 -1.4505 N 0 0 0 0 0 0 -1.3934 -1.4021 1.3524 O 0 0 0 0 0 0 -2.6914 -1.7037 1.8356 C 0 0 0 0 0 0 -2.5697 -2.5063 3.0608 C 0 0 0 0 0 0 -2.4487 -3.1737 4.0760 C 0 0 0 0 0 0 0.8873 5.6476 0.4619 H 0 0 0 0 0 0 1.8389 1.5476 0.9657 H 0 0 0 0 0 0 1.8572 1.7239 -0.7966 H 0 0 0 0 0 0 -2.5157 -1.9575 -1.0931 H 0 0 0 0 0 0 1.2024 -0.2727 -1.8514 H 0 0 0 0 0 0 -3.2423 -0.7925 2.0726 H 0 0 0 0 0 0 -3.2647 -2.2760 1.1054 H 0 0 0 0 0 0 -2.3316 -3.7572 4.9613 H 0 0 0 0 0 0 1 2 3 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 3 0 0 0 19 27 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC02928184 > 5_S_4_15_7_6 > 7_S_16_9_5_8 > 14.9963 > 0.000146789 > 1 > 5_S_4_15_7_6 > 7_S_16_9_5_8 > 5_S_4_15_7_6 > 7_S_16_9_5_8 > ZINC02928184-530 $$$$ ZINC02928186 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 0.0105 -1.1723 0.0266 C 0 0 0 0 0 0 -0.0209 0.0480 0.0032 C 0 0 0 0 0 0 -0.0327 1.5175 -0.0214 C 0 0 0 0 0 0 1.3038 1.9876 0.0053 O 0 0 0 0 0 0 1.4160 3.4026 -0.0102 C 0 0 2 0 0 0 0.7216 3.8355 -0.7322 H 0 0 0 0 0 0 2.8532 3.8610 -0.3427 C 0 0 1 0 0 0 2.8339 4.5031 -1.2250 H 0 0 0 0 0 0 3.2485 4.6301 0.8198 N 0 0 0 0 0 0 2.2846 4.6010 1.8093 C 0 0 0 0 0 0 2.3584 5.0445 3.0219 N 0 0 0 0 0 0 3.5201 5.6925 3.4120 N 0 3 0 0 0 0 3.5210 6.9172 3.4619 O 0 0 0 0 0 0 4.5114 5.0258 3.6939 O 0 5 0 0 0 0 1.1751 3.9628 1.3032 N 0 0 0 0 0 0 3.7229 2.7583 -0.5471 O 0 0 0 0 0 0 4.9524 3.1027 -1.1620 C 0 0 0 0 0 0 5.7657 1.8879 -1.3132 C 0 0 0 0 0 0 6.4275 0.8681 -1.4261 C 0 0 0 0 0 0 0.0549 -2.2377 0.0491 H 0 0 0 0 0 0 -0.5441 1.8438 -0.9278 H 0 0 0 0 0 0 -0.5966 1.8711 0.8423 H 0 0 0 0 0 0 4.2343 4.7727 0.9819 H 0 0 0 0 0 0 0.4060 3.6216 1.8565 H 0 0 0 0 0 0 4.7884 3.5341 -2.1503 H 0 0 0 0 0 0 5.5130 3.8180 -0.5593 H 0 0 0 0 0 0 6.9950 -0.0305 -1.5148 H 0 0 0 0 0 0 1 2 3 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 16 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 3 0 0 0 19 27 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC02928186 > 5_R_4_15_7_6 > 7_S_16_9_5_8 > 21.0206 > 0.000107578 > 1 > 5_R_4_15_7_6 > 7_S_16_9_5_8 > 5_R_4_15_7_6 > 7_S_16_9_5_8 > ZINC02928186-531 $$$$ ZINC02944213 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0626 1.0542 0.0067 C 0 0 0 0 0 0 1.1722 1.7506 -0.0007 C 0 0 0 0 0 0 1.1960 3.1639 0.0067 C 0 0 0 0 0 0 -0.0401 3.8280 0.0215 C 0 0 0 0 0 0 -1.2571 3.1660 0.0289 C 0 0 0 0 0 0 -1.2920 1.7562 0.0216 C 0 0 0 0 0 0 -2.3771 4.1447 0.0443 C 0 0 0 0 0 0 -2.0209 5.3908 0.0478 N 0 0 0 0 0 0 -0.3557 5.5533 0.0336 S 0 0 0 0 0 0 0.1280 6.0998 1.3103 O 0 0 0 0 0 0 0.1049 6.1136 -1.2456 O 0 0 0 0 0 0 -3.6752 3.6557 0.0534 N 0 0 0 0 0 0 -4.8439 4.5204 0.0686 C 0 0 0 0 0 0 -6.1497 3.7146 0.0762 C 0 0 0 0 0 0 -7.3866 4.6229 0.0922 C 0 0 0 0 0 0 -8.7015 3.8337 0.1001 C 0 0 0 0 0 0 -9.7800 4.7425 0.1147 O 0 0 0 0 0 0 -0.0634 -0.0270 0.0009 H 0 0 0 0 0 0 2.1019 1.1991 -0.0120 H 0 0 0 0 0 0 2.1189 3.7254 0.0014 H 0 0 0 0 0 0 -2.2265 1.2163 0.0271 H 0 0 0 0 0 0 -3.8715 2.6676 0.0498 H 0 0 0 0 0 0 -4.7957 5.1671 0.9469 H 0 0 0 0 0 0 -4.8116 5.1763 -0.8036 H 0 0 0 0 0 0 -6.1903 3.0707 -0.8035 H 0 0 0 0 0 0 -6.1743 3.0615 0.9497 H 0 0 0 0 0 0 -7.3497 5.2727 0.9681 H 0 0 0 0 0 0 -7.3657 5.2819 -0.7773 H 0 0 0 0 0 0 -8.7760 3.1977 -0.7833 H 0 0 0 0 0 0 -8.7599 3.1885 0.9781 H 0 0 0 0 0 0 -10.5946 4.2613 0.1197 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC02944213 > 24.4544 > 0.000142588 > 1 > ZINC02944213-532 $$$$ ZINC02944778 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.5535 2.9070 4.4000 C 0 0 0 0 0 0 -4.1324 2.3284 4.5107 C 0 0 0 0 0 0 -3.8912 1.7747 5.9235 C 0 0 0 0 0 0 -3.8497 1.2489 3.4461 C 0 0 0 0 0 0 -3.8251 1.7858 2.0058 C 0 0 0 0 0 0 -3.4495 0.7221 1.0745 N 0 0 2 0 0 0 -3.0252 1.1632 -0.5256 S 0 0 0 0 0 0 -3.9667 2.2109 -0.9448 O 0 0 0 0 0 0 -2.8910 -0.0856 -1.2854 O 0 0 0 0 0 0 -1.4029 1.9001 -0.3332 C 0 0 0 0 0 0 -1.0823 3.0743 -1.0606 C 0 0 0 0 0 0 0.1824 3.6913 -0.9103 C 0 0 0 0 0 0 1.0915 3.1008 -0.0136 C 0 0 0 0 0 0 0.7687 1.9538 0.7035 C 0 0 0 0 0 0 -0.4795 1.3218 0.5674 C 0 0 0 0 0 0 1.9204 1.6150 1.5398 C 0 0 0 0 0 0 2.0411 0.6799 2.3315 O 0 0 0 0 0 0 2.9671 2.7121 1.2178 C 0 0 0 0 0 0 4.0951 2.8306 1.6928 O 0 0 0 0 0 0 2.3909 3.5180 0.3120 N 0 0 0 0 0 0 -5.7368 3.6474 5.1796 H 0 0 0 0 0 0 -5.7157 3.4065 3.4451 H 0 0 0 0 0 0 -6.3102 2.1282 4.5020 H 0 0 0 0 0 0 -3.4250 3.1456 4.3604 H 0 0 0 0 0 0 -2.8696 1.4101 6.0374 H 0 0 0 0 0 0 -4.0467 2.5434 6.6814 H 0 0 0 0 0 0 -4.5652 0.9472 6.1482 H 0 0 0 0 0 0 -4.5844 0.4469 3.5324 H 0 0 0 0 0 0 -2.8808 0.7931 3.6580 H 0 0 0 0 0 0 -3.1111 2.6064 1.9232 H 0 0 0 0 0 0 -4.7983 2.1806 1.7110 H 0 0 0 0 0 0 -4.1494 -0.0168 1.0278 H 0 0 0 0 0 0 -1.8175 3.4929 -1.7334 H 0 0 0 0 0 0 0.4311 4.5846 -1.4658 H 0 0 0 0 0 0 -0.7285 0.4309 1.1265 H 0 0 0 0 0 0 2.8399 4.3269 -0.0873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 36 1 0 0 0 M END > ZINC02944778 > 24.2451 > 0.000131572 > 1 > 6_R_7_5_32 > 6_R_7_5_32 > ZINC02944778-533 $$$$ ZINC02944805 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.7808 1.6379 2.8873 C 0 0 0 0 0 0 -3.2982 1.5278 2.5047 C 0 0 0 0 0 0 -2.4329 1.0275 3.6690 C 0 0 0 0 0 0 -3.1401 0.6258 1.3610 N 0 0 2 0 0 0 -3.0123 1.2805 -0.2221 S 0 0 0 0 0 0 -4.0093 2.3549 -0.3306 O 0 0 0 0 0 0 -3.0198 0.1431 -1.1503 O 0 0 0 0 0 0 -1.3795 2.0186 -0.2270 C 0 0 0 0 0 0 -1.1934 3.2924 -0.8214 C 0 0 0 0 0 0 0.0804 3.9092 -0.8177 C 0 0 0 0 0 0 1.1368 3.2158 -0.1992 C 0 0 0 0 0 0 0.9465 1.9703 0.3896 C 0 0 0 0 0 0 -0.3082 1.3368 0.3935 C 0 0 0 0 0 0 2.2308 1.5405 0.9428 C 0 0 0 0 0 0 2.4904 0.5049 1.5559 O 0 0 0 0 0 0 3.2055 2.6954 0.5977 C 0 0 0 0 0 0 4.4022 2.7693 0.8702 O 0 0 0 0 0 0 2.4759 3.6104 -0.0600 N 0 0 0 0 0 0 -5.1940 0.6746 3.1881 H 0 0 0 0 0 0 -4.9188 2.3296 3.7190 H 0 0 0 0 0 0 -5.3778 2.0124 2.0542 H 0 0 0 0 0 0 -2.9418 2.5196 2.2192 H 0 0 0 0 0 0 -1.3809 0.9755 3.3859 H 0 0 0 0 0 0 -2.5065 1.6958 4.5276 H 0 0 0 0 0 0 -2.7374 0.0331 3.9973 H 0 0 0 0 0 0 -3.8244 -0.1286 1.3498 H 0 0 0 0 0 0 -2.0382 3.7876 -1.2790 H 0 0 0 0 0 0 0.2264 4.8786 -1.2728 H 0 0 0 0 0 0 -0.4545 0.3690 0.8521 H 0 0 0 0 0 0 2.8473 4.4782 -0.4126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC02944805 > 22.069 > 0.000140371 > 1 > 4_R_5_2_26 > 4_R_5_2_26 > ZINC02944805-534 $$$$ ZINC02951890 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.5841 -7.0809 0.3477 C 0 0 0 0 0 0 1.2956 -6.3129 0.1505 C 0 0 0 0 0 0 0.0327 -6.9925 -0.0306 C 0 0 0 0 0 0 -1.1142 -6.3108 -0.2084 C 0 0 0 0 0 0 -1.1448 -4.8602 -0.2276 C 0 0 0 0 0 0 -2.2344 -4.1846 -0.3920 N 0 0 0 0 0 0 -2.2210 -2.7950 -0.4105 C 0 0 0 0 0 0 -1.0672 -2.0874 -0.2543 C 0 0 0 0 0 0 0.2014 -2.8281 -0.0513 C 0 0 0 0 0 0 1.2968 -2.2769 0.1129 O 0 0 0 0 0 0 0.1057 -4.1986 -0.0513 N 0 0 0 0 0 0 1.2845 -4.9684 0.1323 C 0 0 0 0 0 0 -1.0995 -0.5907 -0.2872 C 0 0 0 0 0 0 -0.1149 0.1991 -0.1534 N 0 0 0 0 0 0 -0.5984 1.5388 -0.2489 O 0 0 0 0 0 0 -3.4939 -2.2663 -0.6196 N 0 0 0 0 0 0 -4.7941 -2.9122 -0.5466 C 0 0 0 0 0 0 -5.6629 -2.1642 0.4674 C 0 0 0 0 0 0 -5.7184 -0.8005 0.0834 O 0 0 0 0 0 0 2.3908 -8.1375 0.5343 H 0 0 0 0 0 0 3.2118 -6.9997 -0.5402 H 0 0 0 0 0 0 3.1400 -6.6839 1.1979 H 0 0 0 0 0 0 0.0053 -8.0726 -0.0253 H 0 0 0 0 0 0 -2.0228 -6.8787 -0.3393 H 0 0 0 0 0 0 2.2014 -4.4086 0.2596 H 0 0 0 0 0 0 -2.0993 -0.1772 -0.4446 H 0 0 0 0 0 0 0.1990 2.0420 -0.1552 H 0 0 0 0 0 0 -3.6298 -1.2598 -0.6100 H 0 0 0 0 0 0 -5.2547 -2.8869 -1.5348 H 0 0 0 0 0 0 -4.7134 -3.9613 -0.2614 H 0 0 0 0 0 0 -6.6686 -2.5861 0.4932 H 0 0 0 0 0 0 -5.2441 -2.2505 1.4715 H 0 0 0 0 0 0 -6.2648 -0.3319 0.6979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC02951890 > 48.0127 > 0.000104717 > 1 > ZINC02951890-535 $$$$ ZINC03014622 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.4655 3.0888 0.6026 C 0 0 0 0 0 0 0.1719 2.1158 -0.3912 C 0 0 0 0 0 0 -0.7582 1.8641 -1.4346 O 0 0 0 0 0 0 -0.3316 0.9566 -2.3946 C 0 0 1 0 0 0 -1.1129 0.8829 -3.1555 H 0 0 0 0 0 0 0.8336 1.3706 -3.0193 O 0 0 0 0 0 0 1.5997 0.2070 -3.2742 C 0 0 1 0 0 0 1.8178 0.0804 -4.3351 H 0 0 0 0 0 0 2.8645 0.1571 -2.4085 C 0 0 1 0 0 0 2.7100 0.7383 -1.4976 H 0 0 0 0 0 0 3.0157 -1.2106 -2.0522 O 0 0 0 0 0 0 1.7614 -1.8068 -1.9654 C 0 0 1 0 0 0 1.4759 -1.9079 -0.9174 H 0 0 0 0 0 0 0.7598 -0.9332 -2.7413 C 0 0 1 0 0 0 0.2146 -1.4742 -3.5159 H 0 0 0 0 0 0 -0.1346 -0.2996 -1.8547 O 0 0 0 0 0 0 1.8847 -3.2126 -2.5116 N 0 0 0 0 0 0 1.7881 -4.3086 -1.6634 C 0 0 0 0 0 0 1.9441 -5.5858 -2.0861 C 0 0 0 0 0 0 2.2435 -5.8655 -3.4844 C 0 0 0 0 0 0 2.3959 -6.9819 -3.9728 O 0 0 0 0 0 0 2.3590 -4.7360 -4.2877 N 0 0 0 0 0 0 2.5852 -4.8884 -5.2571 H 0 0 0 0 0 0 2.2098 -3.4223 -3.8671 C 0 0 0 0 0 0 2.3567 -2.5054 -4.6697 O 0 0 0 0 0 0 4.1299 0.6057 -3.1446 C 0 0 0 0 0 0 5.1938 0.6287 -2.2167 O 0 0 0 0 0 0 -1.3772 2.6701 1.0289 H 0 0 0 0 0 0 0.2170 3.3128 1.4225 H 0 0 0 0 0 0 -0.7242 4.0291 0.1154 H 0 0 0 0 0 0 0.4395 1.1893 0.1188 H 0 0 0 0 0 0 1.0889 2.5489 -0.7930 H 0 0 0 0 0 0 1.5780 -4.1559 -0.6146 H 0 0 0 0 0 0 1.8526 -6.4081 -1.3912 H 0 0 0 0 0 0 4.3623 -0.0660 -3.9727 H 0 0 0 0 0 0 3.9973 1.6066 -3.5577 H 0 0 0 0 0 0 5.2522 -0.2389 -1.8397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 24 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 27 37 1 0 0 0 M END > ZINC03014622 > 4_S_16_6_3_5 > 7_S_6_14_9_8 > 9_S_11_7_26_10 > 12_S_11_17_14_13 > 14_S_16_12_7_15 > -30.5906 > 0.00012784 > 1 > 4_S_16_6_3_5 > 7_S_6_14_9_8 > 9_S_11_7_26_10 > 12_S_11_17_14_13 > 14_S_16_12_7_15 > 4_S_16_6_3_5 > 7_S_6_14_9_8 > 9_S_11_7_26_10 > 12_S_11_17_14_13 > 14_S_16_12_7_15 > ZINC03014622-536 $$$$ ZINC03061448 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.1677 3.0347 4.7461 C 0 0 0 0 0 0 -2.4541 2.5204 3.5130 C 0 0 0 0 0 0 -2.8237 1.2812 2.9483 C 0 0 0 0 0 0 -2.1595 0.8015 1.8022 C 0 0 0 0 0 0 -1.1351 1.5684 1.2129 C 0 0 0 0 0 0 -0.7481 2.7955 1.7865 C 0 0 0 0 0 0 -1.4107 3.2739 2.9343 C 0 0 0 0 0 0 -0.2796 0.9651 -0.2506 S 0 0 0 0 0 0 -0.7629 -0.3897 -0.5622 O 0 0 0 0 0 0 1.1543 1.2330 -0.0749 O 0 0 0 0 0 0 -0.8176 1.9865 -1.5393 N 0 0 2 0 0 0 -0.5192 3.4235 -1.4849 C 0 0 0 0 0 0 -2.0312 1.6062 -2.2791 C 0 0 0 0 0 0 -3.3248 1.6376 -1.4676 C 0 0 0 0 0 0 -3.8698 2.7107 -1.2136 O 0 0 0 0 0 0 -3.7987 0.4621 -1.0354 N 0 0 0 0 0 0 -4.9565 0.4074 -0.2608 N 0 0 0 0 0 0 -2.6617 2.6863 5.6468 H 0 0 0 0 0 0 -3.1842 4.1250 4.7609 H 0 0 0 0 0 0 -4.1998 2.6839 4.7742 H 0 0 0 0 0 0 -3.6153 0.6928 3.3901 H 0 0 0 0 0 0 -2.4369 -0.1490 1.3714 H 0 0 0 0 0 0 0.0607 3.3584 1.3453 H 0 0 0 0 0 0 -1.1125 4.2173 3.3690 H 0 0 0 0 0 0 0.4845 3.5873 -1.0904 H 0 0 0 0 0 0 -0.5611 3.8650 -2.4807 H 0 0 0 0 0 0 -1.2365 3.9397 -0.8455 H 0 0 0 0 0 0 -2.1557 2.2612 -3.1415 H 0 0 0 0 0 0 -1.8860 0.6073 -2.6925 H 0 0 0 0 0 0 -3.2726 -0.3888 -1.1961 H 0 0 0 0 0 0 -5.0752 1.3216 0.1786 H 0 0 0 0 0 0 -5.7592 0.2660 -0.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03061448 > -18.2149 > 0.00010593 > 1 > 11_R_8_13_12 > 11_R_8_13_12 > ZINC03061448-537 $$$$ ZINC03068425 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 8.1913 7.1843 0.7798 C 0 0 0 0 0 0 7.9610 6.4491 -0.4129 O 0 0 0 0 0 0 6.9044 5.5655 -0.4375 C 0 0 0 0 0 0 6.6806 4.8730 -1.6437 C 0 0 0 0 0 0 5.6239 3.9492 -1.7609 C 0 0 0 0 0 0 4.7809 3.6877 -0.6610 C 0 0 0 0 0 0 4.9833 4.3981 0.5427 C 0 0 0 0 0 0 6.0396 5.3234 0.6586 C 0 0 0 0 0 0 3.6427 2.7162 -0.8069 C 0 0 0 0 0 0 2.8628 2.8379 -1.7523 O 0 0 0 0 0 0 3.5413 1.7087 0.0944 N 0 0 0 0 0 0 4.6196 1.2637 0.9837 C 0 0 0 0 0 0 4.1603 -0.0699 1.5753 C 0 0 0 0 0 0 2.6478 -0.0574 1.4295 C 0 0 0 0 0 0 2.3749 0.8165 0.1913 C 0 0 1 0 0 0 2.3461 0.2005 -0.7088 H 0 0 0 0 0 0 1.0520 1.5897 0.3622 C 0 0 0 0 0 0 0.9441 2.4453 1.2421 O 0 0 0 0 0 0 0.0457 1.2767 -0.4638 N 0 0 0 0 0 0 -1.1776 1.9348 -0.3622 N 0 0 0 0 0 0 7.3357 7.8119 1.0327 H 0 0 0 0 0 0 8.4166 6.5237 1.6181 H 0 0 0 0 0 0 9.0500 7.8403 0.6376 H 0 0 0 0 0 0 7.3248 5.0598 -2.4905 H 0 0 0 0 0 0 5.4596 3.4384 -2.6992 H 0 0 0 0 0 0 4.3179 4.2438 1.3806 H 0 0 0 0 0 0 6.1596 5.8407 1.5980 H 0 0 0 0 0 0 5.5714 1.1654 0.4584 H 0 0 0 0 0 0 4.7503 1.9877 1.7879 H 0 0 0 0 0 0 4.5724 -0.8891 0.9840 H 0 0 0 0 0 0 4.4877 -0.2115 2.6062 H 0 0 0 0 0 0 2.2144 0.3863 2.3287 H 0 0 0 0 0 0 2.2300 -1.0598 1.3314 H 0 0 0 0 0 0 0.1688 0.5927 -1.1962 H 0 0 0 0 0 0 -1.2324 2.3319 0.5769 H 0 0 0 0 0 0 -1.1827 2.7194 -1.0120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03068425 > 15_S_11_17_14_16 > 23.4389 > 9.23472e-05 > 1 > 15_S_11_17_14_16 > 15_S_11_17_14_16 > ZINC03068425-538 $$$$ ZINC03068427 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 9.4268 8.0509 0.7088 C 0 0 0 0 0 0 8.2128 7.1430 0.9131 C 0 0 0 0 0 0 7.9798 6.4309 -0.2931 O 0 0 0 0 0 0 6.9190 5.5529 -0.3398 C 0 0 0 0 0 0 6.6986 4.8853 -1.5606 C 0 0 0 0 0 0 5.6385 3.9687 -1.7018 C 0 0 0 0 0 0 4.7884 3.6894 -0.6119 C 0 0 0 0 0 0 4.9872 4.3751 0.6067 C 0 0 0 0 0 0 6.0470 5.2931 0.7466 C 0 0 0 0 0 0 3.6470 2.7258 -0.7830 C 0 0 0 0 0 0 2.8728 2.8694 -1.7300 O 0 0 0 0 0 0 3.5364 1.7013 0.0977 N 0 0 0 0 0 0 4.6079 1.2345 0.9841 C 0 0 0 0 0 0 4.1401 -0.1087 1.5467 C 0 0 0 0 0 0 2.6285 -0.0872 1.3926 C 0 0 0 0 0 0 2.3660 0.8120 0.1704 C 0 0 1 0 0 0 2.3401 0.2139 -0.7418 H 0 0 0 0 0 0 1.0452 1.5869 0.3489 C 0 0 0 0 0 0 0.9351 2.4246 1.2456 O 0 0 0 0 0 0 0.0430 1.2952 -0.4897 N 0 0 0 0 0 0 -1.1784 1.9560 -0.3823 N 0 0 0 0 0 0 10.3120 7.4667 0.4570 H 0 0 0 0 0 0 9.2512 8.7590 -0.1012 H 0 0 0 0 0 0 9.6454 8.6207 1.6119 H 0 0 0 0 0 0 7.3423 7.7476 1.1728 H 0 0 0 0 0 0 8.4069 6.4501 1.7333 H 0 0 0 0 0 0 7.3484 5.0860 -2.3999 H 0 0 0 0 0 0 5.4772 3.4773 -2.6509 H 0 0 0 0 0 0 4.3166 4.2074 1.4377 H 0 0 0 0 0 0 6.1638 5.7911 1.6967 H 0 0 0 0 0 0 5.5623 1.1428 0.4624 H 0 0 0 0 0 0 4.7369 1.9420 1.8032 H 0 0 0 0 0 0 4.5524 -0.9177 0.9417 H 0 0 0 0 0 0 4.4610 -0.2718 2.5765 H 0 0 0 0 0 0 2.1917 0.3404 2.2980 H 0 0 0 0 0 0 2.2074 -1.0858 1.2724 H 0 0 0 0 0 0 0.1681 0.6261 -1.2354 H 0 0 0 0 0 0 -1.2375 2.3339 0.5645 H 0 0 0 0 0 0 -1.1761 2.7540 -1.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03068427 > 16_S_12_18_15_17 > 21.7338 > 8.26013e-05 > 1 > 16_S_12_18_15_17 > 16_S_12_18_15_17 > ZINC03068427-539 $$$$ ZINC03070572 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 3.1097 -1.2349 1.1001 C 0 0 0 0 0 0 2.0983 -0.1499 0.7928 C 0 0 0 0 0 0 0.7178 -0.4396 0.8424 C 0 0 0 0 0 0 -0.2265 0.5668 0.5574 C 0 0 0 0 0 0 0.2157 1.8619 0.2242 C 0 0 0 0 0 0 1.5919 2.1560 0.1666 C 0 0 0 0 0 0 2.5344 1.1478 0.4503 C 0 0 0 0 0 0 -0.9789 3.1655 -0.0849 S 0 0 0 0 0 0 -0.3182 4.4672 0.0990 O 0 0 0 0 0 0 -1.6905 2.8424 -1.3275 O 0 0 0 0 0 0 -2.1260 3.0133 1.1860 N 0 0 2 0 0 0 -1.8616 3.6197 2.4931 C 0 0 1 0 0 0 -1.6980 4.6873 2.3356 H 0 0 0 0 0 0 -3.1105 3.4714 3.3789 C 0 0 0 0 0 0 -0.6184 3.0479 3.1830 C 0 0 0 0 0 0 -0.6866 1.9798 3.7894 O 0 0 0 0 0 0 0.5261 3.7261 3.0357 N 0 0 0 0 0 0 1.7128 3.2408 3.5841 N 0 0 0 0 0 0 3.3254 -1.8141 0.2020 H 0 0 0 0 0 0 4.0442 -0.8085 1.4662 H 0 0 0 0 0 0 2.7300 -1.9142 1.8641 H 0 0 0 0 0 0 0.3781 -1.4324 1.1014 H 0 0 0 0 0 0 -1.2828 0.3495 0.5951 H 0 0 0 0 0 0 1.9158 3.1542 -0.0904 H 0 0 0 0 0 0 3.5901 1.3756 0.4041 H 0 0 0 0 0 0 -2.5057 2.0711 1.2350 H 0 0 0 0 0 0 -2.9511 3.9210 4.3599 H 0 0 0 0 0 0 -3.9720 3.9659 2.9294 H 0 0 0 0 0 0 -3.3709 2.4241 3.5386 H 0 0 0 0 0 0 0.5531 4.5631 2.4649 H 0 0 0 0 0 0 1.4693 2.6837 4.4041 H 0 0 0 0 0 0 2.1471 2.6039 2.9178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03070572 > 12_S_11_15_14_13 > -28.7964 > 0.000108777 > 1 > 11_S_8_12_26 > 12_S_11_15_14_13 > 11_S_8_12_26 > 12_S_11_15_14_13 > ZINC03070572-540 $$$$ ZINC03073605 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -8.8362 5.5956 0.4003 C 0 0 0 0 0 0 -7.4731 4.9051 0.4011 C 0 0 0 0 0 0 -7.4891 3.6684 0.4326 O 0 0 0 0 0 0 -6.1873 5.7066 0.3656 C 0 0 0 0 0 0 -5.0002 5.1649 0.3748 N 0 0 0 0 0 0 -4.7848 3.8472 0.4186 N 0 0 0 0 0 0 -3.5727 3.2590 0.4395 C 0 0 0 0 0 0 -3.5025 1.8527 0.4964 C 0 0 0 0 0 0 -2.2535 1.2011 0.5193 C 0 0 0 0 0 0 -1.0554 1.9449 0.4745 C 0 0 0 0 0 0 -1.1250 3.3564 0.4342 C 0 0 0 0 0 0 -2.3745 4.0079 0.4122 C 0 0 0 0 0 0 0.2651 1.2331 0.5125 C 0 0 0 0 0 0 0.4143 0.1641 1.0913 O 0 0 0 0 0 0 1.2491 1.7897 -0.1815 N 0 0 0 0 0 0 -6.1525 7.2018 0.3164 C 0 0 0 0 0 0 -7.1684 7.8979 0.2930 O 0 0 0 0 0 0 -4.8051 7.9292 0.2918 C 0 0 0 0 0 0 -8.9634 6.1897 -0.5045 H 0 0 0 0 0 0 -9.6355 4.8558 0.4381 H 0 0 0 0 0 0 -8.9346 6.2489 1.2671 H 0 0 0 0 0 0 -5.5920 3.2222 0.4466 H 0 0 0 0 0 0 -4.4050 1.2598 0.5270 H 0 0 0 0 0 0 -2.2128 0.1220 0.5709 H 0 0 0 0 0 0 -0.2250 3.9524 0.4350 H 0 0 0 0 0 0 -2.4049 5.0868 0.3814 H 0 0 0 0 0 0 2.1368 1.3157 -0.2004 H 0 0 0 0 0 0 1.0770 2.6304 -0.7052 H 0 0 0 0 0 0 -4.2274 7.6856 1.1834 H 0 0 0 0 0 0 -4.2317 7.6340 -0.5868 H 0 0 0 0 0 0 -4.9554 9.0081 0.2608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03073605 > 25.3555 > 5.22637e-05 > 1 > ZINC03073605-541 $$$$ ZINC03098614 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.2495 -0.7747 -0.1073 C 0 0 0 0 0 0 -0.7958 -2.2298 -0.2010 C 0 0 0 0 0 0 0.6226 -2.5854 -0.1651 C 0 0 0 0 0 0 0.9543 -3.8684 -0.4108 C 0 0 0 0 0 0 -0.0053 -4.8885 -0.6102 N 0 0 0 0 0 0 -1.3456 -4.6258 -0.5487 C 0 0 0 0 0 0 -2.1830 -5.5235 -0.6542 O 0 0 0 0 0 0 -1.7113 -3.2169 -0.3674 C 0 0 0 0 0 0 -3.1122 -2.9497 -0.4023 C 0 0 0 0 0 0 -4.2362 -2.6655 -0.4183 N 0 0 0 0 0 0 0.4671 -6.2635 -0.8618 C 0 0 0 0 0 0 2.2279 -4.3034 -0.4390 O 0 0 0 0 0 0 1.6765 -1.6021 0.0449 C 0 0 0 0 0 0 1.8235 -0.7592 1.0925 C 0 0 0 0 0 0 1.1200 -0.6577 2.3581 C 0 0 0 0 0 0 0.2547 -1.5284 2.9048 C 0 0 0 0 0 0 1.5954 0.4630 2.9827 N 0 0 0 0 0 0 1.6829 0.4708 3.9904 H 0 0 0 0 0 0 2.6293 0.9840 2.2203 N 0 0 0 0 0 0 3.1293 1.8049 2.5277 H 0 0 0 0 0 0 2.8279 0.2945 1.0892 C 0 0 0 0 0 0 3.6818 0.5537 0.2457 O 0 0 0 0 0 0 -2.0789 -0.5701 -0.7852 H 0 0 0 0 0 0 -1.5763 -0.5392 0.9056 H 0 0 0 0 0 0 -0.4559 -0.0784 -0.3771 H 0 0 0 0 0 0 -0.3290 -6.9766 -1.0812 H 0 0 0 0 0 0 1.1360 -6.2890 -1.7229 H 0 0 0 0 0 0 0.9977 -6.6482 0.0099 H 0 0 0 0 0 0 2.2205 -5.2357 -0.5906 H 0 0 0 0 0 0 2.3596 -1.4683 -0.7831 H 0 0 0 0 0 0 -0.1713 -1.3540 3.8819 H 0 0 0 0 0 0 -0.0391 -2.4363 2.4030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 3 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03098614 > 54.8022 > 0.000113825 > 1 > ZINC03098614-542 $$$$ ZINC03098799 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.1682 6.5877 -5.2259 C 0 0 0 0 0 0 -7.9409 6.4032 -3.7420 C 0 0 0 0 0 0 -8.6601 6.8463 -2.7078 C 0 0 0 0 0 0 -8.0190 6.3984 -1.4790 C 0 0 0 0 0 0 -8.4089 6.6243 -0.3347 O 0 0 0 0 0 0 -6.9246 5.6950 -1.8711 N 0 0 0 0 0 0 -6.8795 5.6998 -3.2601 N 0 0 0 0 0 0 -6.1482 5.2362 -3.7831 H 0 0 0 0 0 0 -5.9953 5.0709 -1.1070 C 0 0 0 0 0 0 -6.0016 5.0447 0.1238 O 0 0 0 0 0 0 -4.8567 4.3470 -1.8370 C 0 0 0 0 0 0 -3.8544 3.6704 -0.8758 C 0 0 0 0 0 0 -2.7153 2.9462 -1.6053 C 0 0 0 0 0 0 -2.7096 2.9727 -2.8362 O 0 0 0 0 0 0 -1.7860 2.3220 -0.8411 N 0 0 0 0 0 0 -0.7006 1.6246 -1.2403 C 0 0 0 0 0 0 -0.3020 1.3930 -2.3807 O 0 0 0 0 0 0 0.0324 1.1166 -0.0027 C 0 0 0 0 0 0 -0.8044 1.6338 1.1390 C 0 0 0 0 0 0 -0.5844 1.4583 2.4503 C 0 0 0 0 0 0 -1.8394 2.3224 0.5549 N 0 0 0 0 0 0 -8.1679 7.6484 -5.4796 H 0 0 0 0 0 0 -7.3920 6.0965 -5.8136 H 0 0 0 0 0 0 -9.1322 6.1682 -5.5160 H 0 0 0 0 0 0 -9.5630 7.4357 -2.7577 H 0 0 0 0 0 0 -4.3293 5.0690 -2.4620 H 0 0 0 0 0 0 -5.2896 3.5950 -2.4983 H 0 0 0 0 0 0 -4.3825 2.9486 -0.2510 H 0 0 0 0 0 0 -3.4219 4.4229 -0.2148 H 0 0 0 0 0 0 0.0746 0.0274 -0.0032 H 0 0 0 0 0 0 1.0455 1.5176 0.0334 H 0 0 0 0 0 0 0.2689 0.8937 2.7995 H 0 0 0 0 0 0 -1.2458 1.8707 3.1988 H 0 0 0 0 0 0 -2.5860 2.7968 1.0456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03098799 > 30.6815 > 5.2567e-05 > 1 > ZINC03098799-543 $$$$ ZINC03103917 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 2.9986 -9.6538 -1.0600 C 0 0 0 0 0 0 1.7352 -8.7791 -1.1113 C 0 0 0 0 0 0 2.0263 -7.2930 -0.8855 C 0 0 0 0 0 0 2.9984 -6.9555 -0.2136 O 0 0 0 0 0 0 1.1587 -6.4386 -1.4485 N 0 0 0 0 0 0 1.1259 -5.0214 -1.4373 C 0 0 0 0 0 0 2.1635 -4.1920 -0.9436 C 0 0 0 0 0 0 2.0252 -2.7905 -0.9867 C 0 0 0 0 0 0 0.8573 -2.2225 -1.5283 C 0 0 0 0 0 0 -0.1795 -3.0362 -2.0213 C 0 0 0 0 0 0 -0.0378 -4.4363 -1.9833 C 0 0 0 0 0 0 -1.0276 -5.2449 -2.4734 O 0 0 0 0 0 0 0.6558 -0.4476 -1.5329 S 0 0 0 0 0 0 -0.4034 -0.1046 -2.4925 O 0 0 0 0 0 0 1.9825 0.1720 -1.6504 O 0 0 0 0 0 0 0.0197 -0.0568 0.1352 C 0 0 0 0 0 0 -0.2016 1.4537 0.2759 C 0 0 0 0 0 0 3.7343 -9.3282 -1.7964 H 0 0 0 0 0 0 3.4709 -9.6080 -0.0776 H 0 0 0 0 0 0 2.7602 -10.6973 -1.2643 H 0 0 0 0 0 0 1.0272 -9.1094 -0.3509 H 0 0 0 0 0 0 1.2478 -8.9104 -2.0780 H 0 0 0 0 0 0 0.3676 -6.8397 -1.9322 H 0 0 0 0 0 0 3.0737 -4.6032 -0.5340 H 0 0 0 0 0 0 2.8111 -2.1486 -0.6142 H 0 0 0 0 0 0 -1.0650 -2.5706 -2.4287 H 0 0 0 0 0 0 -1.7439 -4.7719 -2.8718 H 0 0 0 0 0 0 0.7499 -0.4180 0.8574 H 0 0 0 0 0 0 -0.9082 -0.6085 0.2726 H 0 0 0 0 0 0 0.7302 1.9988 0.1188 H 0 0 0 0 0 0 -0.9187 1.8122 -0.4639 H 0 0 0 0 0 0 -0.5799 1.7103 1.2652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03103917 > -44.076 > 0.000103656 > 1 > ZINC03103917-544 $$$$ ZINC03118109 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 4.8319 -4.1047 0.3308 C 0 0 0 0 0 0 3.5758 -4.9149 0.0482 C 0 0 0 0 0 0 3.6387 -6.2367 -0.2038 C 0 0 0 0 0 0 2.4719 -7.1645 -0.4867 C 0 0 0 0 0 0 2.7280 -7.9199 -1.6509 O 0 0 0 0 0 0 2.3800 -4.2109 0.0735 N 0 0 0 0 0 0 2.3112 -2.8349 0.2589 N 0 0 0 0 0 0 1.1365 -2.1981 0.1974 C 0 0 0 0 0 0 0.0733 -2.7938 0.0223 O 0 0 0 0 0 0 1.1760 -0.7144 0.4319 C 0 0 0 0 0 0 0.0823 -0.0755 1.0546 C 0 0 0 0 0 0 0.0930 1.3176 1.2677 C 0 0 0 0 0 0 1.1935 2.1021 0.8523 C 0 0 0 0 0 0 2.2808 1.4612 0.2138 C 0 0 0 0 0 0 2.2723 0.0677 0.0002 C 0 0 0 0 0 0 1.2052 3.5629 1.0755 N 0 3 0 0 0 0 0.2371 4.0724 1.6308 O 0 0 0 0 0 0 2.1849 4.1978 0.6976 O 0 5 0 0 0 0 4.7406 -3.5441 1.2617 H 0 0 0 0 0 0 5.7029 -4.7538 0.4303 H 0 0 0 0 0 0 5.0316 -3.4103 -0.4860 H 0 0 0 0 0 0 4.6052 -6.7210 -0.2038 H 0 0 0 0 0 0 2.3468 -7.8406 0.3601 H 0 0 0 0 0 0 1.5383 -6.6150 -0.6074 H 0 0 0 0 0 0 1.9954 -8.4956 -1.8158 H 0 0 0 0 0 0 1.4916 -4.6538 -0.1391 H 0 0 0 0 0 0 3.1839 -2.3670 0.4480 H 0 0 0 0 0 0 -0.7720 -0.6589 1.3712 H 0 0 0 0 0 0 -0.7532 1.7860 1.7503 H 0 0 0 0 0 0 3.1267 2.0443 -0.1220 H 0 0 0 0 0 0 3.1092 -0.3879 -0.5097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03118109 > 19.4952 > 0.000136559 > 1 > ZINC03118109-545 $$$$ ZINC03124924 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.3146 0.3162 -0.2737 C 0 0 0 0 0 0 -0.7529 2.0498 0.0567 S 0 0 0 0 0 0 0.4717 2.8575 0.0646 O 0 0 0 0 0 0 -1.9165 2.4268 -0.7549 O 0 0 0 0 0 0 -1.2773 2.0200 1.6962 N 0 0 0 0 0 0 -2.3802 1.4894 2.2616 C 0 0 0 0 0 0 -3.3810 0.8365 1.5056 C 0 0 0 0 0 0 -4.5143 0.2914 2.1390 C 0 0 0 0 0 0 -4.6553 0.3917 3.5355 C 0 0 0 0 0 0 -3.6660 1.0375 4.2999 C 0 0 0 0 0 0 -2.5351 1.5913 3.6615 C 0 0 0 0 0 0 -3.8681 1.0985 5.6257 N 0 0 0 0 0 0 -2.7219 1.0707 6.8992 S 0 0 0 0 0 0 -3.3895 0.3882 8.0131 O 0 0 0 0 0 0 -1.4626 0.5723 6.3318 O 0 0 0 0 0 0 -2.5384 2.8316 7.3072 C 0 0 0 0 0 0 -5.7480 -0.1337 4.1680 O 0 0 0 0 0 0 0.4633 0.0082 0.4213 H 0 0 0 0 0 0 -1.1947 -0.3112 -0.1622 H 0 0 0 0 0 0 0.0582 0.2505 -1.2940 H 0 0 0 0 0 0 -0.6854 2.5695 2.2997 H 0 0 0 0 0 0 -3.3052 0.7522 0.4321 H 0 0 0 0 0 0 -5.2680 -0.1977 1.5404 H 0 0 0 0 0 0 -1.7775 2.0841 4.2517 H 0 0 0 0 0 0 -4.7178 0.5939 5.8504 H 0 0 0 0 0 0 -3.5047 3.2250 7.6140 H 0 0 0 0 0 0 -1.8284 2.9172 8.1274 H 0 0 0 0 0 0 -2.1673 3.3662 6.4371 H 0 0 0 0 0 0 -6.3555 -0.5595 3.5824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03124924 > -122.407 > 5.91025e-05 > 1 > ZINC03124924-546 $$$$ ZINC03131563 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 2.8415 6.6147 0.0926 C 0 0 0 0 0 0 2.0070 5.4312 -0.0516 N 0 0 0 0 0 0 2.4877 4.1555 0.1504 C 0 0 0 0 0 0 3.6414 3.8676 0.4666 O 0 0 0 0 0 0 1.4662 3.2902 -0.0614 O 0 0 0 0 0 0 1.8501 1.9467 0.1207 N 0 0 0 0 0 0 0.8764 1.1632 -0.0836 C 0 0 0 0 0 0 0.9526 -0.3353 0.0287 C 0 0 0 0 0 0 1.9886 -0.9266 0.3298 O 0 0 0 0 0 0 -0.2335 -0.9089 -0.2528 N 0 0 0 0 0 0 -0.5878 -2.2860 -0.2564 C 0 0 0 0 0 0 -1.7979 -2.6398 -0.8891 C 0 0 0 0 0 0 -2.2276 -3.9807 -0.9227 C 0 0 0 0 0 0 -1.4530 -4.9975 -0.3139 C 0 0 0 0 0 0 -0.2510 -4.6397 0.3255 C 0 0 0 0 0 0 0.1817 -3.3006 0.3604 C 0 0 0 0 0 0 -1.7957 -6.3313 -0.2977 O 0 0 0 0 0 0 -2.9942 -6.7247 -0.9496 C 0 0 0 0 0 0 3.2402 6.6828 1.1061 H 0 0 0 0 0 0 3.6826 6.5790 -0.6016 H 0 0 0 0 0 0 2.2650 7.5168 -0.1116 H 0 0 0 0 0 0 1.0363 5.5100 -0.3073 H 0 0 0 0 0 0 -0.0937 1.5876 -0.3613 H 0 0 0 0 0 0 -0.9632 -0.2760 -0.5361 H 0 0 0 0 0 0 -2.4111 -1.8879 -1.3632 H 0 0 0 0 0 0 -3.1573 -4.2041 -1.4225 H 0 0 0 0 0 0 0.3479 -5.4045 0.7980 H 0 0 0 0 0 0 1.1059 -3.0824 0.8740 H 0 0 0 0 0 0 -3.8674 -6.2532 -0.4968 H 0 0 0 0 0 0 -2.9653 -6.4881 -2.0140 H 0 0 0 0 0 0 -3.1169 -7.8037 -0.8555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03131563 > 10.2572 > 0.000100018 > 1 > ZINC03131563-547 $$$$ ZINC03164842 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2980 -1.1972 6.1125 C 0 0 0 0 0 0 1.0982 -0.2737 6.1399 C 0 0 0 0 0 0 0.5399 0.1399 7.3019 C 0 0 0 0 0 0 -0.6186 1.0295 7.2840 C 0 0 0 0 0 0 -1.1865 1.4560 8.2856 O 0 0 0 0 0 0 -1.0497 1.3727 6.0535 N 0 0 0 0 0 0 -1.8432 1.9889 6.0341 H 0 0 0 0 0 0 -0.4510 0.9262 4.8758 C 0 0 0 0 0 0 0.5773 0.1380 4.9068 N 0 0 0 0 0 0 -1.0496 1.3952 3.7203 N 0 0 0 0 0 0 -0.5485 1.0074 2.4723 N 0 0 0 0 0 0 -0.8584 1.6613 1.2891 C 0 0 0 0 0 0 -1.6872 2.7252 1.2040 C 0 0 0 0 0 0 -2.0704 3.4028 -0.1045 C 0 0 0 0 0 0 -1.2443 2.9438 -1.3254 C 0 0 0 0 0 0 -0.8517 1.4735 -1.2261 C 0 0 0 0 0 0 -1.0462 0.6809 -2.1440 O 0 0 0 0 0 0 -0.1573 1.0647 0.0726 C 0 0 0 0 0 0 2.7599 -1.2119 5.1246 H 0 0 0 0 0 0 3.0502 -0.8722 6.8318 H 0 0 0 0 0 0 1.9970 -2.2145 6.3635 H 0 0 0 0 0 0 0.9423 -0.1813 8.2512 H 0 0 0 0 0 0 -1.8962 1.9426 3.7087 H 0 0 0 0 0 0 0.1454 0.2644 2.4931 H 0 0 0 0 0 0 -2.1673 3.1284 2.0824 H 0 0 0 0 0 0 -1.9689 4.4814 0.0171 H 0 0 0 0 0 0 -3.1279 3.2076 -0.2863 H 0 0 0 0 0 0 -0.3220 3.5215 -1.3849 H 0 0 0 0 0 0 -1.7900 3.1202 -2.2526 H 0 0 0 0 0 0 -0.1374 -0.0232 0.1403 H 0 0 0 0 0 0 0.8742 1.4148 0.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03164842 > -20.3862 > 8.0295e-05 > 1 > ZINC03164842-548 $$$$ ZINC03164842 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.8818 -1.5596 5.8431 C 0 0 0 0 0 0 0.8795 -0.4344 5.9769 C 0 0 0 0 0 0 0.5313 0.0958 7.2289 C 0 0 0 0 0 0 -0.4036 1.1380 7.2173 C 0 0 0 0 0 0 -0.7948 1.7130 8.3853 O 0 0 0 0 0 0 -0.9332 1.5987 6.0775 N 0 0 0 0 0 0 -0.3939 1.3152 9.1379 H 0 0 0 0 0 0 -0.5388 1.0186 4.9612 C 0 0 0 0 0 0 0.3502 0.0360 4.8376 N 0 0 0 0 0 0 -1.0907 1.5198 3.8075 N 0 0 0 0 0 0 -0.3559 1.3330 2.6267 N 0 0 0 0 0 0 -0.7529 1.8171 1.3898 C 0 0 0 0 0 0 -1.8736 2.5437 1.1890 C 0 0 0 0 0 0 -2.3482 3.0166 -0.1775 C 0 0 0 0 0 0 -1.3124 2.8307 -1.3066 C 0 0 0 0 0 0 -0.4721 1.5732 -1.1079 C 0 0 0 0 0 0 -0.3020 0.7533 -2.0073 O 0 0 0 0 0 0 0.1965 1.4324 0.2597 C 0 0 0 0 0 0 1.6431 -2.1881 4.9845 H 0 0 0 0 0 0 2.8838 -1.1543 5.7034 H 0 0 0 0 0 0 1.8823 -2.1891 6.7326 H 0 0 0 0 0 0 0.9684 -0.2867 8.1385 H 0 0 0 0 0 0 -1.5965 2.3800 3.9466 H 0 0 0 0 0 0 0.4394 0.7081 2.7416 H 0 0 0 0 0 0 -2.5326 2.7763 2.0126 H 0 0 0 0 0 0 -2.6258 4.0684 -0.1067 H 0 0 0 0 0 0 -3.2586 2.4687 -0.4227 H 0 0 0 0 0 0 -0.6276 3.6784 -1.3211 H 0 0 0 0 0 0 -1.8014 2.7998 -2.2804 H 0 0 0 0 0 0 0.5375 0.4049 0.3865 H 0 0 0 0 0 0 1.0726 2.0797 0.2862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03164842 > -131.171 > 0.000118122 > 1 > ZINC03164842-549 $$$$ ZINC03164842 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.8818 -1.5596 5.8431 C 0 0 0 0 0 0 0.8795 -0.4344 5.9769 C 0 0 0 0 0 0 0.5313 0.0958 7.2289 C 0 0 0 0 0 0 -0.4036 1.1380 7.2173 C 0 0 0 0 0 0 -0.7948 1.7130 8.3853 O 0 0 0 0 0 0 -0.9332 1.5987 6.0775 N 0 0 0 0 0 0 -0.3939 1.3152 9.1379 H 0 0 0 0 0 0 -0.5388 1.0186 4.9612 C 0 0 0 0 0 0 0.3502 0.0360 4.8376 N 0 0 0 0 0 0 -1.0907 1.5198 3.8075 N 0 0 0 0 0 0 -0.3559 1.3330 2.6267 N 0 0 0 0 0 0 -0.7529 1.8171 1.3898 C 0 0 0 0 0 0 -1.8736 2.5437 1.1890 C 0 0 0 0 0 0 -2.3482 3.0166 -0.1775 C 0 0 0 0 0 0 -1.3124 2.8307 -1.3066 C 0 0 0 0 0 0 -0.4721 1.5732 -1.1079 C 0 0 0 0 0 0 -0.3020 0.7533 -2.0073 O 0 0 0 0 0 0 0.1965 1.4324 0.2597 C 0 0 0 0 0 0 1.6431 -2.1881 4.9845 H 0 0 0 0 0 0 2.8838 -1.1543 5.7034 H 0 0 0 0 0 0 1.8823 -2.1891 6.7326 H 0 0 0 0 0 0 0.9684 -0.2867 8.1385 H 0 0 0 0 0 0 -1.5965 2.3800 3.9466 H 0 0 0 0 0 0 0.4394 0.7081 2.7416 H 0 0 0 0 0 0 -2.5326 2.7763 2.0126 H 0 0 0 0 0 0 -2.6258 4.0684 -0.1067 H 0 0 0 0 0 0 -3.2586 2.4687 -0.4227 H 0 0 0 0 0 0 -0.6276 3.6784 -1.3211 H 0 0 0 0 0 0 -1.8014 2.7998 -2.2804 H 0 0 0 0 0 0 0.5375 0.4049 0.3865 H 0 0 0 0 0 0 1.0726 2.0797 0.2862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03164842 > -131.171 > 0.000118122 > 1 > ZINC03164842-550 $$$$ ZINC03178047 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3544 1.1118 0.7191 C 0 0 0 0 0 0 0.9155 1.6742 0.4333 C 0 0 0 0 0 0 1.0234 3.0185 0.0097 C 0 0 0 0 0 0 -0.1669 3.7522 -0.1113 C 0 0 0 0 0 0 -1.4161 3.2206 0.1623 C 0 0 0 0 0 0 -1.5354 1.8812 0.5864 C 0 0 0 0 0 0 -2.4721 4.2436 -0.0580 C 0 0 0 0 0 0 -2.0464 5.4031 -0.4505 N 0 0 0 0 0 0 -0.3802 5.4222 -0.6046 S 0 0 0 0 0 0 0.2304 6.2859 0.4171 O 0 0 0 0 0 0 0.0129 5.5384 -2.0170 O 0 0 0 0 0 0 -3.7893 3.8793 0.1628 N 0 0 0 0 0 0 -4.8968 4.8126 0.2102 C 0 0 0 0 0 0 -6.2127 4.0333 0.2119 C 0 0 0 0 0 0 -6.0681 2.9446 1.1154 O 0 0 0 0 0 0 -7.2817 2.2315 1.3036 C 0 0 0 0 0 0 -7.0393 1.0806 2.2889 C 0 0 0 0 0 0 -7.0659 1.5712 3.6144 O 0 0 0 0 0 0 -0.4200 0.0825 1.0430 H 0 0 0 0 0 0 1.8074 1.0729 0.5403 H 0 0 0 0 0 0 1.9748 3.4781 -0.2151 H 0 0 0 0 0 0 -2.4990 1.4470 0.8068 H 0 0 0 0 0 0 -4.0714 2.9872 0.5504 H 0 0 0 0 0 0 -4.8118 5.4043 1.1228 H 0 0 0 0 0 0 -4.8583 5.5074 -0.6306 H 0 0 0 0 0 0 -7.0347 4.6896 0.5033 H 0 0 0 0 0 0 -6.4296 3.6536 -0.7880 H 0 0 0 0 0 0 -8.0800 2.8858 1.6590 H 0 0 0 0 0 0 -7.6007 1.8227 0.3435 H 0 0 0 0 0 0 -7.8300 0.3361 2.1877 H 0 0 0 0 0 0 -6.0931 0.5797 2.0806 H 0 0 0 0 0 0 -6.8612 0.8674 4.2111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03178047 > 21.9643 > 6.16679e-05 > 1 > ZINC03178047-551 $$$$ ZINC03184037 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.0338 3.2500 -2.4187 C 0 0 0 0 0 0 -6.9602 3.8580 -3.2895 C 0 0 0 0 0 0 -6.7364 3.8243 -4.6789 C 0 0 0 0 0 0 -5.5998 3.1827 -5.2077 C 0 0 0 0 0 0 -4.6743 2.5751 -4.3355 C 0 0 0 0 0 0 -4.8908 2.6064 -2.9406 C 0 0 0 0 0 0 -3.8902 1.9604 -2.0031 C 0 0 0 0 0 0 -2.7975 2.9501 -1.5661 C 0 0 0 0 0 0 -1.8301 2.3239 -0.6594 N 0 0 0 0 0 0 -0.7204 1.6954 -1.0609 C 0 0 0 0 0 0 -0.3566 1.5424 -2.2246 O 0 0 0 0 0 0 0.0689 1.1555 0.1217 C 0 0 0 0 0 0 -0.7889 1.5690 1.3224 C 0 0 0 0 0 0 -1.9578 2.2918 0.6712 C 0 0 0 0 0 0 -2.8891 2.7629 1.3200 O 0 0 0 0 0 0 -7.9323 4.5809 -5.7760 S 0 0 0 0 0 0 -8.0589 6.0081 -5.4561 O 0 0 0 0 0 0 -7.6717 4.1244 -7.1475 O 0 0 0 0 0 0 -9.3917 3.8464 -5.3085 N 0 0 0 0 0 0 -6.2015 3.2834 -1.3512 H 0 0 0 0 0 0 -7.8394 4.3552 -2.9058 H 0 0 0 0 0 0 -5.4426 3.1636 -6.2765 H 0 0 0 0 0 0 -3.7974 2.0894 -4.7403 H 0 0 0 0 0 0 -3.4430 1.0983 -2.5007 H 0 0 0 0 0 0 -4.4201 1.5725 -1.1316 H 0 0 0 0 0 0 -3.2538 3.8147 -1.0800 H 0 0 0 0 0 0 -2.2810 3.3429 -2.4441 H 0 0 0 0 0 0 0.1727 0.0733 0.0426 H 0 0 0 0 0 0 1.0609 1.6066 0.1492 H 0 0 0 0 0 0 -1.1464 0.7091 1.8890 H 0 0 0 0 0 0 -0.2581 2.2424 1.9955 H 0 0 0 0 0 0 -9.4006 2.8933 -5.6639 H 0 0 0 0 0 0 -10.1560 4.3855 -5.7090 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03184037 > -28.2437 > 4.57105e-05 > 1 > ZINC03184037-552 $$$$ ZINC03185084 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.9713 2.8072 2.2715 C 0 0 0 0 0 0 -3.0668 1.4776 1.5032 C 0 0 0 0 0 0 -4.4987 0.9257 1.5594 C 0 0 0 0 0 0 -2.5849 1.5935 0.0395 C 0 0 0 0 0 0 -1.1880 2.0236 -0.0684 N 0 0 0 0 0 0 -0.7848 3.3418 -0.3548 C 0 0 0 0 0 0 -1.5762 4.4866 -0.5761 C 0 0 0 0 0 0 -0.9152 5.7072 -0.8383 C 0 0 0 0 0 0 0.4989 5.7687 -0.8741 C 0 0 0 0 0 0 1.2731 4.6089 -0.6468 C 0 0 0 0 0 0 0.6016 3.3997 -0.3867 C 0 0 0 0 0 0 1.1374 2.0657 -0.1195 C 0 0 0 0 0 0 2.3961 1.8012 -0.0897 N 0 0 0 0 0 0 2.8033 0.4923 0.1112 C 0 0 0 0 0 0 3.2203 0.0652 1.1834 O 0 0 0 0 0 0 2.7422 -0.3194 -0.9627 N 0 0 0 0 0 0 2.5063 0.1443 -2.2615 N 0 0 0 0 0 0 -0.1207 1.2103 0.0912 C 0 0 0 0 0 0 -0.1580 0.0083 0.3679 O 0 0 0 0 0 0 -1.9435 3.1660 2.3320 H 0 0 0 0 0 0 -3.5693 3.5859 1.7973 H 0 0 0 0 0 0 -3.3286 2.6941 3.2956 H 0 0 0 0 0 0 -2.4249 0.7560 2.0125 H 0 0 0 0 0 0 -4.5662 -0.0449 1.0663 H 0 0 0 0 0 0 -4.8284 0.7887 2.5899 H 0 0 0 0 0 0 -5.2057 1.5970 1.0709 H 0 0 0 0 0 0 -3.2324 2.2653 -0.5227 H 0 0 0 0 0 0 -2.6809 0.6229 -0.4513 H 0 0 0 0 0 0 -2.6551 4.4474 -0.5430 H 0 0 0 0 0 0 -1.4942 6.6034 -1.0109 H 0 0 0 0 0 0 0.9908 6.7100 -1.0744 H 0 0 0 0 0 0 2.3534 4.6433 -0.6683 H 0 0 0 0 0 0 2.9752 -1.2963 -0.8401 H 0 0 0 0 0 0 2.5263 1.1633 -2.2344 H 0 0 0 0 0 0 3.2622 -0.1639 -2.8701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 M END > ZINC03185084 > 41.3705 > 0.000105883 > 1 > ZINC03185084-553 $$$$ ZINC03185542 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -3.6802 -0.9600 1.5858 C 0 0 0 0 0 0 -4.1544 0.4283 1.1477 C 0 0 0 0 0 0 -3.5771 1.4014 1.9935 O 0 0 0 0 0 0 -3.7868 2.9752 1.6604 P 0 0 0 0 0 0 -5.1604 3.3415 1.2062 O 0 0 0 0 0 0 -2.4346 3.4128 0.4434 C 0 0 1 0 0 0 -2.6084 2.8795 -0.4923 H 0 0 0 0 0 0 -2.4769 4.9147 0.1492 C 0 0 0 0 0 0 -1.3887 5.7422 0.5186 C 0 0 0 0 0 0 -1.4008 7.1206 0.2337 C 0 0 0 0 0 0 -2.4966 7.6881 -0.4399 C 0 0 0 0 0 0 -3.5774 6.8751 -0.8259 C 0 0 0 0 0 0 -3.5769 5.4981 -0.5321 C 0 0 0 0 0 0 -4.6551 4.7642 -0.9353 O 0 0 0 0 0 0 -1.2332 2.9911 1.0861 O 0 0 0 0 0 0 -0.7649 1.7723 0.8605 C 0 0 0 0 0 0 -1.2095 0.9664 0.0532 O 0 0 0 0 0 0 0.3065 1.5619 1.6772 N 0 0 0 0 0 0 -3.3094 3.6788 3.0457 O 0 0 0 0 0 0 -3.6950 5.0048 3.3482 C 0 0 0 0 0 0 -2.5370 5.7165 4.0536 C 0 0 0 0 0 0 -2.5950 -1.0389 1.5156 H 0 0 0 0 0 0 -3.9660 -1.1636 2.6177 H 0 0 0 0 0 0 -4.1128 -1.7373 0.9559 H 0 0 0 0 0 0 -5.2416 0.4981 1.2069 H 0 0 0 0 0 0 -3.8740 0.6168 0.1102 H 0 0 0 0 0 0 -0.5292 5.3279 1.0245 H 0 0 0 0 0 0 -0.5641 7.7406 0.5228 H 0 0 0 0 0 0 -2.5068 8.7438 -0.6692 H 0 0 0 0 0 0 -4.4150 7.3103 -1.3521 H 0 0 0 0 0 0 -5.0536 4.2377 -0.2344 H 0 0 0 0 0 0 0.7580 0.6640 1.6191 H 0 0 0 0 0 0 0.5619 2.2914 2.3206 H 0 0 0 0 0 0 -3.9799 5.5505 2.4474 H 0 0 0 0 0 0 -4.5763 4.9750 3.9895 H 0 0 0 0 0 0 -2.2702 5.2034 4.9777 H 0 0 0 0 0 0 -1.6506 5.7479 3.4208 H 0 0 0 0 0 0 -2.8055 6.7427 4.3050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03185542 > 6_S_4_15_8_7 > -76.4474 > 0.000105787 > 1 > 6_S_4_15_8_7 > 6_S_4_15_8_7 > ZINC03185542-554 $$$$ ZINC03185543 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 2.0818 6.3104 -0.1402 C 0 0 0 0 0 0 2.7394 4.9321 -0.2521 C 0 0 0 0 0 0 1.7627 3.9377 -0.0398 O 0 0 0 0 0 0 2.2025 2.3759 -0.1043 P 0 0 0 0 0 0 3.1292 2.0302 -1.2169 O 0 0 0 0 0 0 0.5749 1.4615 -0.1132 C 0 0 2 0 0 0 0.8029 0.4071 0.0464 H 0 0 0 0 0 0 -0.2153 1.5626 -1.4192 C 0 0 0 0 0 0 0.0443 2.5517 -2.4003 C 0 0 0 0 0 0 -0.7004 2.5924 -3.5946 C 0 0 0 0 0 0 -1.7157 1.6472 -3.8244 C 0 0 0 0 0 0 -1.9880 0.6655 -2.8551 C 0 0 0 0 0 0 -1.2487 0.6235 -1.6578 C 0 0 0 0 0 0 -1.5634 -0.3403 -0.7412 O 0 0 0 0 0 0 -0.1468 2.0295 0.9744 O 0 0 0 0 0 0 -0.1098 1.4439 2.1589 C 0 0 0 0 0 0 0.3846 0.3502 2.4005 O 0 0 0 0 0 0 -0.7397 2.2479 3.0606 N 0 0 0 0 0 0 2.8096 2.1453 1.3831 O 0 0 0 0 0 0 3.5126 0.9542 1.6689 C 0 0 0 0 0 0 3.8096 0.8984 3.1697 C 0 0 0 0 0 0 2.8107 7.1051 -0.2999 H 0 0 0 0 0 0 1.2908 6.4266 -0.8814 H 0 0 0 0 0 0 1.6405 6.4529 0.8464 H 0 0 0 0 0 0 3.5356 4.8234 0.4861 H 0 0 0 0 0 0 3.1890 4.8000 -1.2378 H 0 0 0 0 0 0 0.8140 3.2956 -2.2660 H 0 0 0 0 0 0 -0.4894 3.3491 -4.3367 H 0 0 0 0 0 0 -2.2871 1.6745 -4.7408 H 0 0 0 0 0 0 -2.7711 -0.0586 -3.0278 H 0 0 0 0 0 0 -1.1491 -0.2339 0.1034 H 0 0 0 0 0 0 -1.1045 3.1274 2.7330 H 0 0 0 0 0 0 -0.7912 1.9256 4.0131 H 0 0 0 0 0 0 2.9234 0.0870 1.3670 H 0 0 0 0 0 0 4.4383 0.9339 1.0916 H 0 0 0 0 0 0 4.3579 -0.0082 3.4258 H 0 0 0 0 0 0 4.4077 1.7541 3.4829 H 0 0 0 0 0 0 2.8852 0.9041 3.7480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03185543 > 6_R_4_15_8_7 > -66.0116 > 9.03453e-05 > 1 > 6_R_4_15_8_7 > 6_R_4_15_8_7 > ZINC03185543-555 $$$$ ZINC03186056 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.8875 -1.2829 -0.1792 C 0 0 0 0 0 0 -2.6769 -0.5980 -0.4126 C 0 0 0 0 0 0 -2.6379 0.8173 -0.3880 C 0 0 0 0 0 0 -3.8295 1.5366 -0.1495 C 0 0 0 0 0 0 -5.0376 0.8496 0.0726 C 0 0 0 0 0 0 -5.0705 -0.5583 0.0670 C 0 0 0 0 0 0 -6.5460 1.7750 0.3651 S 0 0 0 0 0 0 -7.5442 0.8687 0.9517 O 0 0 0 0 0 0 -6.1973 3.0456 1.0170 O 0 0 0 0 0 0 -7.0857 2.1533 -1.2309 N 0 0 0 0 0 0 -6.4241 3.1923 -2.0253 C 0 0 0 0 0 0 -6.3609 2.6233 -3.4442 C 0 0 0 0 0 0 -7.5614 1.6827 -3.5073 C 0 0 0 0 0 0 -7.6422 1.1079 -2.0919 C 0 0 0 0 0 0 -1.3679 1.5665 -0.6604 C 0 0 0 0 0 0 -1.3814 2.6416 -1.2581 O 0 0 0 0 0 0 -0.2498 1.0204 -0.1644 N 0 0 0 0 0 0 0.9854 1.6407 -0.3464 N 0 0 0 0 0 0 -3.9120 -2.3634 -0.1953 H 0 0 0 0 0 0 -1.7842 -1.1701 -0.6233 H 0 0 0 0 0 0 -3.8234 2.6177 -0.1338 H 0 0 0 0 0 0 -6.0049 -1.0710 0.2462 H 0 0 0 0 0 0 -7.0286 4.0995 -1.9854 H 0 0 0 0 0 0 -5.4362 3.4342 -1.6332 H 0 0 0 0 0 0 -5.4377 2.0563 -3.5727 H 0 0 0 0 0 0 -6.3876 3.3988 -4.2104 H 0 0 0 0 0 0 -7.4588 0.9121 -4.2720 H 0 0 0 0 0 0 -8.4661 2.2527 -3.7244 H 0 0 0 0 0 0 -7.0352 0.2060 -2.0073 H 0 0 0 0 0 0 -8.6608 0.8612 -1.7888 H 0 0 0 0 0 0 -0.2915 0.1587 0.3593 H 0 0 0 0 0 0 0.9124 2.2376 -1.1717 H 0 0 0 0 0 0 1.1671 2.2559 0.4450 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03186056 > 10.665 > 5.93252e-05 > 1 > ZINC03186056-556 $$$$ ZINC03186062 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.7034 1.2057 -2.8474 C 0 0 0 0 0 0 -2.5244 2.4786 -3.4274 C 0 0 0 0 0 0 -1.5254 3.3570 -2.9394 C 0 0 0 0 0 0 -0.6906 2.9294 -1.8826 C 0 0 0 0 0 0 -0.8810 1.6629 -1.2987 C 0 0 0 0 0 0 -1.8824 0.7972 -1.7782 C 0 0 0 0 0 0 0.1661 1.1424 0.0599 S 0 0 0 0 0 0 0.1026 -0.3234 0.1594 O 0 0 0 0 0 0 1.4598 1.8306 -0.0571 O 0 0 0 0 0 0 -0.6389 1.7881 1.4555 N 0 0 0 0 0 0 -0.5060 3.2215 1.7856 C 0 0 0 0 0 0 -1.7739 4.0109 1.4101 C 0 0 0 0 0 0 -3.0301 3.3714 2.0138 C 0 0 0 0 0 0 -3.1239 1.9038 1.5794 C 0 0 0 0 0 0 -1.8540 1.1272 1.9703 C 0 0 0 0 0 0 -1.3075 4.7109 -3.5505 C 0 0 0 0 0 0 -0.1993 5.2436 -3.5406 O 0 0 0 0 0 0 -2.4003 5.3204 -4.0299 N 0 0 0 0 0 0 -2.3152 6.5893 -4.6018 N 0 0 0 0 0 0 -3.4636 0.5377 -3.2273 H 0 0 0 0 0 0 -3.1513 2.7626 -4.2608 H 0 0 0 0 0 0 0.0964 3.5698 -1.5080 H 0 0 0 0 0 0 -2.0061 -0.1767 -1.3266 H 0 0 0 0 0 0 -0.3184 3.3108 2.8561 H 0 0 0 0 0 0 0.3689 3.6445 1.2901 H 0 0 0 0 0 0 -1.8752 4.0638 0.3269 H 0 0 0 0 0 0 -1.6793 5.0413 1.7548 H 0 0 0 0 0 0 -3.9204 3.9169 1.6997 H 0 0 0 0 0 0 -2.9903 3.4335 3.1021 H 0 0 0 0 0 0 -3.2788 1.8478 0.5019 H 0 0 0 0 0 0 -3.9963 1.4359 2.0371 H 0 0 0 0 0 0 -1.9068 0.0993 1.6093 H 0 0 0 0 0 0 -1.7772 1.0626 3.0562 H 0 0 0 0 0 0 -3.3001 4.8666 -3.9834 H 0 0 0 0 0 0 -2.3735 7.2887 -3.8635 H 0 0 0 0 0 0 -1.3864 6.6807 -5.0159 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC03186062 > 4.22095 > 0.000135265 > 1 > ZINC03186062-557 $$$$ ZINC03191386 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.0889 0.3442 -0.4932 C 0 0 0 0 0 0 1.2270 -0.4853 -0.5406 C 0 0 0 0 0 0 2.4643 0.0006 -0.0808 C 0 0 0 0 0 0 2.5753 1.3088 0.4256 C 0 0 0 0 0 0 1.4361 2.1370 0.4747 C 0 0 0 0 0 0 0.1809 1.6554 0.0249 C 0 0 0 0 0 0 -1.0027 2.4408 0.0258 N 0 0 0 0 0 0 -1.3078 3.5168 0.7713 C 0 0 0 0 0 0 -0.5745 3.9840 1.6400 O 0 0 0 0 0 0 -2.6864 4.1579 0.5216 C 0 0 0 0 0 0 -3.3745 3.8164 -0.8240 C 0 0 0 0 0 0 -4.3840 4.9691 -0.9965 C 0 0 0 0 0 0 -4.1499 5.8225 0.2630 C 0 0 0 0 0 0 -2.6457 5.6853 0.4603 C 0 0 0 0 0 0 -4.6965 5.0803 1.4954 C 0 0 0 0 0 0 -3.6875 3.9287 1.6753 C 0 0 0 0 0 0 3.8965 -1.0723 -0.1395 S 0 0 0 0 0 0 3.9218 -1.7854 -1.4228 O 0 0 0 0 0 0 5.0667 -0.3323 0.3498 O 0 0 0 0 0 0 3.5397 -2.2281 1.0526 N 0 0 0 0 0 0 -0.8547 -0.0416 -0.8509 H 0 0 0 0 0 0 1.1659 -1.4922 -0.9282 H 0 0 0 0 0 0 3.5318 1.6748 0.7697 H 0 0 0 0 0 0 1.5499 3.1419 0.8545 H 0 0 0 0 0 0 -1.7451 2.1293 -0.5788 H 0 0 0 0 0 0 -2.6667 3.8124 -1.6549 H 0 0 0 0 0 0 -3.8733 2.8468 -0.7976 H 0 0 0 0 0 0 -5.4136 4.6164 -1.0713 H 0 0 0 0 0 0 -4.1628 5.5420 -1.8983 H 0 0 0 0 0 0 -4.5122 6.8476 0.1727 H 0 0 0 0 0 0 -2.2872 6.1469 1.3831 H 0 0 0 0 0 0 -2.0609 6.0700 -0.3774 H 0 0 0 0 0 0 -4.6942 5.7302 2.3718 H 0 0 0 0 0 0 -5.7168 4.7241 1.3478 H 0 0 0 0 0 0 -4.1683 2.9520 1.6128 H 0 0 0 0 0 0 -3.1982 3.9942 2.6492 H 0 0 0 0 0 0 3.6669 -1.7996 1.9666 H 0 0 0 0 0 0 4.1801 -3.0098 0.9336 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03191386 > 30.2541 > 7.53482e-05 > 1 > ZINC03191386-558 $$$$ ZINC03195119 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.8148 -6.2168 -5.9981 C 0 0 0 0 0 0 -0.6450 -6.9821 -4.7006 C 0 0 0 0 0 0 -0.6401 -8.3284 -4.6379 C 0 0 0 0 0 0 -0.4714 -8.9984 -3.3509 C 0 0 0 0 0 0 -0.4560 -10.2184 -3.2107 O 0 0 0 0 0 0 -0.3282 -8.1819 -2.2853 N 0 0 0 0 0 0 -0.2117 -8.6385 -1.3959 H 0 0 0 0 0 0 -0.3268 -6.7865 -2.3018 C 0 0 0 0 0 0 -0.1771 -6.1569 -1.1835 N 0 0 0 0 0 0 -0.1972 -4.7376 -1.3626 N 0 0 0 0 0 0 -0.0508 -4.1084 -0.2690 C 0 0 0 0 0 0 -0.0300 -2.6343 -0.1410 C 0 0 0 0 0 0 -0.1774 -1.7969 -1.2705 C 0 0 0 0 0 0 -0.1550 -0.3970 -1.1286 C 0 0 0 0 0 0 0.0151 0.1723 0.1447 C 0 0 0 0 0 0 0.1641 -0.6378 1.2862 C 0 0 0 0 0 0 0.1402 -2.0465 1.1332 C 0 0 0 0 0 0 0.3252 0.0181 2.4895 O 0 0 0 0 0 0 0.4785 -0.7669 3.6632 C 0 0 0 0 0 0 0.0387 1.5236 0.2971 O 0 0 0 0 0 0 -0.4918 -6.2124 -3.5585 N 0 0 0 0 0 0 -0.4963 -5.2035 -3.6121 H 0 0 0 0 0 0 -0.0171 -6.4760 -6.6952 H 0 0 0 0 0 0 -1.7678 -6.4715 -6.4634 H 0 0 0 0 0 0 -0.7917 -5.1374 -5.8447 H 0 0 0 0 0 0 -0.7598 -8.9250 -5.5302 H 0 0 0 0 0 0 0.0723 -4.6574 0.6707 H 0 0 0 0 0 0 -0.3087 -2.2248 -2.2538 H 0 0 0 0 0 0 -0.2679 0.2403 -1.9936 H 0 0 0 0 0 0 0.2517 -2.6963 1.9875 H 0 0 0 0 0 0 0.5942 -0.1086 4.5242 H 0 0 0 0 0 0 -0.3974 -1.3919 3.8424 H 0 0 0 0 0 0 1.3677 -1.3965 3.6087 H 0 0 0 0 0 0 0.1609 1.7212 1.2160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC03195119 > -34.6765 > 0.000129371 > 1 > ZINC03195119-559 $$$$ ZINC03213424 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.8124 -0.3316 0.4658 C 0 0 0 0 0 0 2.4286 0.2605 0.2990 C 0 0 0 0 0 0 1.2971 -0.5922 0.2579 C 0 0 0 0 0 0 -0.0020 -0.0627 0.0972 C 0 0 0 0 0 0 -0.1360 1.3338 -0.0186 C 0 0 0 0 0 0 0.9714 2.1763 0.0252 C 0 0 0 0 0 0 2.2709 1.6610 0.1794 C 0 0 0 0 0 0 0.5120 3.6006 -0.1223 C 0 0 0 0 0 0 -1.0226 3.4033 -0.2695 C 0 0 0 0 0 0 -1.8341 4.3239 -0.4001 O 0 0 0 0 0 0 -1.3112 2.0924 -0.1907 N 0 0 0 0 0 0 -2.6469 1.5226 -0.3610 C 0 0 0 0 0 0 -3.2224 1.0756 0.9783 C 0 0 0 0 0 0 -3.2974 -0.1211 1.2527 O 0 0 0 0 0 0 -3.6262 2.0391 1.8176 N 0 0 0 0 0 0 -4.1615 1.7092 3.0602 N 0 0 0 0 0 0 1.0581 4.1831 -1.2609 O 0 0 0 0 0 0 1.5662 5.4272 -0.8281 C 0 0 0 0 0 0 1.8823 5.1655 0.6407 C 0 0 0 0 0 0 0.8015 4.3430 1.0176 O 0 0 0 0 0 0 4.2272 -0.5975 -0.5067 H 0 0 0 0 0 0 4.4868 0.3787 0.9450 H 0 0 0 0 0 0 3.7784 -1.2302 1.0827 H 0 0 0 0 0 0 1.4219 -1.6617 0.3498 H 0 0 0 0 0 0 -0.8613 -0.7185 0.0716 H 0 0 0 0 0 0 3.1222 2.3246 0.2023 H 0 0 0 0 0 0 -3.3283 2.2350 -0.8290 H 0 0 0 0 0 0 -2.5929 0.6671 -1.0346 H 0 0 0 0 0 0 -3.5604 3.0159 1.5597 H 0 0 0 0 0 0 -4.5039 0.7490 3.0012 H 0 0 0 0 0 0 -3.4166 1.7150 3.7547 H 0 0 0 0 0 0 0.7888 6.1869 -0.9248 H 0 0 0 0 0 0 2.4360 5.7408 -1.4056 H 0 0 0 0 0 0 1.9317 6.0772 1.2364 H 0 0 0 0 0 0 2.8228 4.6243 0.7504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03213424 > 40.5463 > 0.000112865 > 1 > ZINC03213424-560 $$$$ ZINC03251617 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -7.0585 0.9406 -2.4642 C 0 0 0 0 0 0 -6.7780 2.0263 -1.5185 N 0 0 0 0 0 0 -5.9763 3.1316 -2.0569 C 0 0 0 0 0 0 -6.5964 1.6201 0.1536 S 0 0 0 0 0 0 -7.6421 0.6381 0.4763 O 0 0 0 0 0 0 -6.4897 2.8823 0.8988 O 0 0 0 0 0 0 -5.0045 0.7946 0.1932 C 0 0 0 0 0 0 -4.9464 -0.6123 0.1855 C 0 0 0 0 0 0 -3.6947 -1.2576 0.2138 C 0 0 0 0 0 0 -2.5087 -0.4950 0.2411 C 0 0 0 0 0 0 -2.5634 0.9209 0.2339 C 0 0 0 0 0 0 -3.8236 1.5597 0.2265 C 0 0 0 0 0 0 -1.3136 1.7525 0.2762 C 0 0 0 0 0 0 -1.3225 2.8910 0.7377 O 0 0 0 0 0 0 -0.2307 1.2026 -0.2775 N 0 0 0 0 0 0 1.0792 1.8228 -0.3794 C 0 0 0 0 0 0 2.1526 0.7304 -0.2933 C 0 0 0 0 0 0 1.8010 -0.3449 -1.1501 O 0 0 0 0 0 0 -7.8466 0.2949 -2.0742 H 0 0 0 0 0 0 -7.3965 1.3374 -3.4216 H 0 0 0 0 0 0 -6.1661 0.3357 -2.6261 H 0 0 0 0 0 0 -5.9859 3.9775 -1.3680 H 0 0 0 0 0 0 -4.9423 2.8195 -2.2047 H 0 0 0 0 0 0 -6.3808 3.4747 -3.0092 H 0 0 0 0 0 0 -5.8625 -1.1851 0.1672 H 0 0 0 0 0 0 -3.6452 -2.3372 0.2209 H 0 0 0 0 0 0 -1.5589 -1.0096 0.2780 H 0 0 0 0 0 0 -3.8936 2.6386 0.2466 H 0 0 0 0 0 0 -0.2871 0.2769 -0.6779 H 0 0 0 0 0 0 1.1404 2.3423 -1.3365 H 0 0 0 0 0 0 1.2348 2.5699 0.4017 H 0 0 0 0 0 0 3.1277 1.1322 -0.5736 H 0 0 0 0 0 0 2.2373 0.3601 0.7299 H 0 0 0 0 0 0 2.5093 -0.9736 -1.1556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03251617 > -23.2908 > 0.000121927 > 1 > ZINC03251617-561 $$$$ ZINC03263717 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.4744 1.3194 2.9320 C 0 0 0 0 0 0 -1.7009 0.9264 1.8218 C 0 0 0 0 0 0 -0.7682 1.8250 1.2685 C 0 0 0 0 0 0 -0.5854 3.1035 1.8303 C 0 0 0 0 0 0 -1.3598 3.4949 2.9405 C 0 0 0 0 0 0 -2.3076 2.6050 3.4905 C 0 0 0 0 0 0 -3.1337 3.0236 4.6921 C 0 0 0 0 0 0 -2.4387 2.6655 6.0180 C 0 0 0 0 0 0 -3.2421 3.0785 7.2522 C 0 0 0 0 0 0 -4.3559 3.5904 7.1422 O 0 0 0 0 0 0 -2.6711 2.8544 8.4426 N 0 0 0 0 0 0 -3.3283 3.2152 9.6163 N 0 0 0 0 0 0 0.2135 1.3275 -0.1463 S 0 0 0 0 0 0 0.2783 -0.1410 -0.1715 O 0 0 0 0 0 0 1.4437 2.1323 -0.1623 O 0 0 0 0 0 0 -0.7329 1.8182 -1.5085 N 0 0 0 0 0 0 -1.9368 1.0479 -1.8659 C 0 0 0 0 0 0 -3.2144 1.7645 -1.3901 C 0 0 0 0 0 0 -3.2346 3.1022 -1.8719 O 0 0 0 0 0 0 -2.1383 3.8636 -1.3818 C 0 0 0 0 0 0 -0.8090 3.2477 -1.8570 C 0 0 0 0 0 0 -3.1920 0.6302 3.3546 H 0 0 0 0 0 0 -1.8162 -0.0570 1.3896 H 0 0 0 0 0 0 0.1469 3.7742 1.4047 H 0 0 0 0 0 0 -1.2208 4.4773 3.3696 H 0 0 0 0 0 0 -3.3212 4.0978 4.6431 H 0 0 0 0 0 0 -4.1132 2.5451 4.6386 H 0 0 0 0 0 0 -2.2647 1.5901 6.0629 H 0 0 0 0 0 0 -1.4627 3.1497 6.0619 H 0 0 0 0 0 0 -1.7507 2.4438 8.5120 H 0 0 0 0 0 0 -3.9719 3.9739 9.3861 H 0 0 0 0 0 0 -3.9001 2.4329 9.9299 H 0 0 0 0 0 0 -1.9657 0.9380 -2.9503 H 0 0 0 0 0 0 -1.8829 0.0386 -1.4564 H 0 0 0 0 0 0 -3.2921 1.7604 -0.3030 H 0 0 0 0 0 0 -4.0945 1.2428 -1.7666 H 0 0 0 0 0 0 -2.1838 3.9224 -0.2944 H 0 0 0 0 0 0 -2.2272 4.8852 -1.7521 H 0 0 0 0 0 0 0.0405 3.7904 -1.4412 H 0 0 0 0 0 0 -0.7331 3.3421 -2.9406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03263717 > -8.49701 > 9.2702e-05 > 1 > ZINC03263717-562 $$$$ ZINC03309534 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.5925 2.7977 1.6775 C 0 0 0 0 0 0 -2.9679 3.0251 1.4702 C 0 0 0 0 0 0 -3.5032 2.9251 0.1726 C 0 0 0 0 0 0 -2.6765 2.6020 -0.9185 C 0 0 0 0 0 0 -1.3011 2.3769 -0.7108 C 0 0 0 0 0 0 -0.7503 2.4620 0.5875 C 0 0 0 0 0 0 0.6462 2.2377 0.7172 N 0 0 0 0 0 0 1.3680 1.9117 1.8049 C 0 0 0 0 0 0 0.8924 1.7368 2.9242 O 0 0 0 0 0 0 2.8761 1.7380 1.5988 C 0 0 0 0 0 0 3.2051 1.8566 0.2151 O 0 0 0 0 0 0 4.4828 1.7341 -0.1625 C 0 0 0 0 0 0 5.4261 1.5233 0.5988 O 0 0 0 0 0 0 4.6470 1.8859 -1.6510 C 0 0 0 0 0 0 5.7230 1.0634 -2.3324 C 0 0 0 0 0 0 5.9128 2.5475 -2.1598 C 0 0 0 0 0 0 -5.2500 3.1977 -0.1104 S 0 0 0 0 0 0 -5.8937 3.5258 1.1680 O 0 0 0 0 0 0 -5.4272 4.0430 -1.2977 O 0 0 0 0 0 0 -5.8019 1.6473 -0.5298 N 0 0 0 0 0 0 -1.2056 2.8951 2.6813 H 0 0 0 0 0 0 -3.6106 3.2803 2.3003 H 0 0 0 0 0 0 -3.1088 2.5334 -1.9065 H 0 0 0 0 0 0 -0.6778 2.1316 -1.5585 H 0 0 0 0 0 0 1.1949 2.2715 -0.1294 H 0 0 0 0 0 0 3.3993 2.4963 2.1843 H 0 0 0 0 0 0 3.1730 0.7591 1.9803 H 0 0 0 0 0 0 3.7380 2.0685 -2.2202 H 0 0 0 0 0 0 6.3372 0.4062 -1.7182 H 0 0 0 0 0 0 5.5134 0.6968 -3.3350 H 0 0 0 0 0 0 5.8296 3.1715 -3.0471 H 0 0 0 0 0 0 6.6528 2.8754 -1.4310 H 0 0 0 0 0 0 -5.8446 1.0802 0.3138 H 0 0 0 0 0 0 -6.7279 1.7443 -0.9404 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03309534 > -26.246 > 0.000134915 > 1 > ZINC03309534-563 $$$$ ZINC03313186 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.9104 7.7910 0.4359 C 0 0 0 0 0 0 -0.6754 6.3963 0.9786 C 0 0 0 0 0 0 -1.6343 5.7949 1.8220 C 0 0 0 0 0 0 -1.4109 4.5005 2.3326 C 0 0 0 0 0 0 -0.2305 3.8103 1.9934 C 0 0 0 0 0 0 0.7376 4.4114 1.1668 C 0 0 0 0 0 0 0.5122 5.7050 0.6554 C 0 0 0 0 0 0 0.0409 2.1553 2.6241 S 0 0 0 0 0 0 -0.8251 1.9620 3.7964 O 0 0 0 0 0 0 1.4897 1.9213 2.7115 O 0 0 0 0 0 0 -0.5749 1.1378 1.3599 N 0 0 2 0 0 0 0.2392 0.8739 0.1566 C 0 0 0 0 0 0 -0.2485 1.6957 -1.0513 C 0 0 0 0 0 0 -1.7549 1.5145 -1.2840 C 0 0 0 0 0 0 -2.5307 1.8794 -0.0054 C 0 0 2 0 0 0 -2.3345 2.9263 0.2229 H 0 0 0 0 0 0 -2.0360 1.0091 1.1712 C 0 0 0 0 0 0 -4.0431 1.7135 -0.2090 C 0 0 0 0 0 0 -4.5127 0.6217 -0.5274 O 0 0 0 0 0 0 -4.8088 2.7992 -0.0327 N 0 0 0 0 0 0 -6.1878 2.7253 -0.2153 N 0 0 0 0 0 0 -0.4748 8.5332 1.1056 H 0 0 0 0 0 0 -0.4550 7.9085 -0.5480 H 0 0 0 0 0 0 -1.9762 8.0004 0.3393 H 0 0 0 0 0 0 -2.5373 6.3260 2.0883 H 0 0 0 0 0 0 -2.1336 4.0317 2.9848 H 0 0 0 0 0 0 1.6438 3.8725 0.9304 H 0 0 0 0 0 0 1.2570 6.1648 0.0211 H 0 0 0 0 0 0 0.1750 -0.1906 -0.0728 H 0 0 0 0 0 0 1.2919 1.0751 0.3590 H 0 0 0 0 0 0 -0.0257 2.7514 -0.9010 H 0 0 0 0 0 0 0.3022 1.3958 -1.9437 H 0 0 0 0 0 0 -2.0818 2.1350 -2.1192 H 0 0 0 0 0 0 -1.9614 0.4802 -1.5654 H 0 0 0 0 0 0 -2.5567 1.2718 2.0931 H 0 0 0 0 0 0 -2.2695 -0.0408 0.9851 H 0 0 0 0 0 0 -4.4019 3.6909 0.2108 H 0 0 0 0 0 0 -6.3710 1.9584 -0.8644 H 0 0 0 0 0 0 -6.6263 2.4693 0.6678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03313186 > 15_R_18_17_14_16 > 6.76539 > 9.91217e-05 > 1 > 11_R_8_17_12 > 15_R_18_17_14_16 > 11_R_8_17_12 > 15_R_18_17_14_16 > ZINC03313186-564 $$$$ ZINC03313188 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -3.0125 11.3752 -1.6559 C 0 0 0 0 0 0 -2.7378 10.1420 -2.4916 C 0 0 0 0 0 0 -1.5172 9.4481 -2.3454 C 0 0 0 0 0 0 -1.2586 8.3032 -3.1252 C 0 0 0 0 0 0 -2.2236 7.8554 -4.0478 C 0 0 0 0 0 0 -3.4407 8.5464 -4.2037 C 0 0 0 0 0 0 -3.6976 9.6917 -3.4238 C 0 0 0 0 0 0 -1.9025 6.3881 -5.0257 S 0 0 0 0 0 0 -0.4478 6.2172 -5.1557 O 0 0 0 0 0 0 -2.7669 6.4146 -6.2148 O 0 0 0 0 0 0 -2.4773 5.1177 -3.9998 N 0 0 2 0 0 0 -3.9358 4.9537 -3.8457 C 0 0 0 0 0 0 -4.2885 3.5544 -3.3143 C 0 0 0 0 0 0 -3.5113 3.2268 -2.0336 C 0 0 0 0 0 0 -2.0015 3.3490 -2.3028 C 0 0 1 0 0 0 -1.7304 2.6360 -3.0831 H 0 0 0 0 0 0 -1.6701 4.7665 -2.8120 C 0 0 0 0 0 0 -1.1886 3.0242 -1.0419 C 0 0 0 0 0 0 -1.3294 3.6980 -0.0212 O 0 0 0 0 0 0 -0.3379 1.9910 -1.1070 N 0 0 0 0 0 0 0.4191 1.6311 0.0058 N 0 0 0 0 0 0 -2.6420 12.2651 -2.1653 H 0 0 0 0 0 0 -4.0818 11.4994 -1.4818 H 0 0 0 0 0 0 -2.5210 11.3056 -0.6850 H 0 0 0 0 0 0 -0.7750 9.7907 -1.6385 H 0 0 0 0 0 0 -0.3275 7.7648 -3.0236 H 0 0 0 0 0 0 -4.1667 8.1933 -4.9217 H 0 0 0 0 0 0 -4.6311 10.2224 -3.5466 H 0 0 0 0 0 0 -4.4266 5.1110 -4.8074 H 0 0 0 0 0 0 -4.3112 5.7247 -3.1713 H 0 0 0 0 0 0 -4.0658 2.8103 -4.0806 H 0 0 0 0 0 0 -5.3611 3.4895 -3.1277 H 0 0 0 0 0 0 -3.7577 2.2202 -1.6938 H 0 0 0 0 0 0 -3.8090 3.9084 -1.2348 H 0 0 0 0 0 0 -1.8440 5.5088 -2.0308 H 0 0 0 0 0 0 -0.6097 4.8229 -3.0628 H 0 0 0 0 0 0 -0.2425 1.4470 -1.9532 H 0 0 0 0 0 0 1.3186 2.1072 -0.0356 H 0 0 0 0 0 0 -0.0642 1.9847 0.8330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03313188 > 15_S_18_17_14_16 > 6.76267 > 8.73975e-05 > 1 > 11_R_8_17_12 > 15_S_18_17_14_16 > 11_R_8_17_12 > 15_S_18_17_14_16 > ZINC03313188-565 $$$$ ZINC03370497 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0447 1.2999 -0.9457 C 0 0 0 0 0 0 1.2428 2.0405 -0.8663 C 0 0 0 0 0 0 2.3545 1.4906 -0.2065 C 0 0 0 0 0 0 2.2680 0.2149 0.3667 C 0 0 0 0 0 0 1.0805 -0.5316 0.2936 C 0 0 0 0 0 0 -0.0559 0.0096 -0.3709 C 0 0 0 0 0 0 -1.3458 -0.6995 -0.4964 C 0 0 0 0 0 0 -1.5449 -1.8845 -0.0299 N 0 0 0 0 0 0 -2.7772 -2.4323 -0.1940 N 0 0 0 0 0 0 -2.7300 -3.8604 -0.5145 C 0 0 0 0 0 0 -2.9022 -4.7314 0.7435 C 0 0 0 0 0 0 -4.0442 -4.3009 1.4824 O 0 0 0 0 0 0 -3.8970 -2.9661 1.9640 C 0 0 0 0 0 0 -3.7844 -1.9875 0.7805 C 0 0 0 0 0 0 1.0877 -1.7679 0.8832 O 0 0 0 0 0 0 3.3413 -0.3235 1.0078 O 0 0 0 0 0 0 3.5327 2.1580 -0.0990 O 0 0 0 0 0 0 -0.8014 1.7363 -1.4568 H 0 0 0 0 0 0 1.3105 3.0242 -1.3081 H 0 0 0 0 0 0 -2.1574 -0.1831 -1.0129 H 0 0 0 0 0 0 -3.5382 -4.0727 -1.2150 H 0 0 0 0 0 0 -1.7989 -4.1048 -1.0283 H 0 0 0 0 0 0 -2.0114 -4.6805 1.3718 H 0 0 0 0 0 0 -3.0303 -5.7764 0.4611 H 0 0 0 0 0 0 -3.0166 -2.8969 2.6050 H 0 0 0 0 0 0 -4.7582 -2.7104 2.5814 H 0 0 0 0 0 0 -3.5628 -0.9822 1.1406 H 0 0 0 0 0 0 -4.7443 -1.9310 0.2663 H 0 0 0 0 0 0 0.2309 -2.1703 0.7602 H 0 0 0 0 0 0 3.0430 -1.1772 1.3048 H 0 0 0 0 0 0 4.1166 1.5819 0.3828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03370497 > 9.17571 > 0.0001608 > 1 > ZINC03370497-566 $$$$ ZINC03392911 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.1746 3.4660 1.2268 C 0 0 0 0 0 0 -0.8866 3.0980 0.7917 C 0 0 0 0 0 0 -0.7175 2.3401 -0.3860 C 0 0 0 0 0 0 -1.8632 1.9326 -1.1104 C 0 0 0 0 0 0 -3.1507 2.3013 -0.6735 C 0 0 0 0 0 0 -3.3159 3.0849 0.4911 C 0 0 0 0 0 0 -4.6805 3.4763 0.9769 C 0 0 0 0 0 0 -4.9295 3.6321 2.1660 O 0 0 0 0 0 0 -5.5873 3.7191 0.0397 N 0 0 0 0 0 0 0.6109 1.9949 -0.7529 N 0 0 0 0 0 0 1.0988 1.5653 -1.9308 C 0 0 0 0 0 0 0.4239 1.4007 -2.9446 O 0 0 0 0 0 0 2.6039 1.2837 -1.9845 C 0 0 0 0 0 0 3.2223 1.6456 -0.7503 O 0 0 0 0 0 0 4.5404 1.4692 -0.6064 C 0 0 0 0 0 0 5.2888 1.0080 -1.4673 O 0 0 0 0 0 0 5.0212 1.9040 0.7521 C 0 0 0 0 0 0 6.4062 2.5128 0.8520 C 0 0 0 0 0 0 6.1588 1.1253 1.3833 C 0 0 0 0 0 0 -2.2912 4.0462 2.1318 H 0 0 0 0 0 0 -0.0314 3.4091 1.3737 H 0 0 0 0 0 0 -1.7811 1.3238 -1.9985 H 0 0 0 0 0 0 -4.0083 1.9609 -1.2344 H 0 0 0 0 0 0 -5.3330 3.6484 -0.9308 H 0 0 0 0 0 0 -6.5030 4.0143 0.3353 H 0 0 0 0 0 0 1.3229 2.1299 -0.0508 H 0 0 0 0 0 0 2.7542 0.2227 -2.1925 H 0 0 0 0 0 0 3.0383 1.8498 -2.8106 H 0 0 0 0 0 0 4.2648 2.2975 1.4279 H 0 0 0 0 0 0 6.9979 2.6015 -0.0581 H 0 0 0 0 0 0 6.5510 3.3105 1.5774 H 0 0 0 0 0 0 6.1384 0.9967 2.4633 H 0 0 0 0 0 0 6.5862 0.2929 0.8259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03392911 > -29.319 > 0.000214521 > 1 > ZINC03392911-567 $$$$ ZINC03394742 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 1.6139 2.8974 -1.4638 C 0 0 0 0 0 0 1.2726 2.4739 -0.0260 C 0 0 1 0 0 0 2.1108 1.9032 0.3774 H 0 0 0 0 0 0 1.0276 3.6822 0.8870 C 0 0 0 0 0 0 -0.1123 4.3839 0.4118 O 0 0 0 0 0 0 -0.4343 5.5067 1.2139 C 0 0 0 0 0 0 0.0778 1.6289 -0.0074 N 0 0 2 0 0 0 0.2103 -0.0714 -0.1624 S 0 0 0 0 0 0 -1.1576 -0.5905 -0.2891 O 0 0 0 0 0 0 1.2251 -0.3430 -1.1905 O 0 0 0 0 0 0 0.8683 -0.5539 1.4319 C 0 0 0 0 0 0 2.0334 -1.3412 1.5058 C 0 0 0 0 0 0 2.5592 -1.6905 2.7658 C 0 0 0 0 0 0 1.9202 -1.2485 3.9429 C 0 0 0 0 0 0 0.7568 -0.4554 3.8631 C 0 0 0 0 0 0 0.2302 -0.1054 2.6039 C 0 0 0 0 0 0 2.4212 -1.5794 5.1384 N 0 0 0 0 0 0 2.5024 3.5287 -1.4824 H 0 0 0 0 0 0 1.8153 2.0356 -2.1002 H 0 0 0 0 0 0 0.8003 3.4636 -1.9185 H 0 0 0 0 0 0 0.8629 3.3477 1.9130 H 0 0 0 0 0 0 1.9014 4.3360 0.8940 H 0 0 0 0 0 0 -0.6649 5.2081 2.2374 H 0 0 0 0 0 0 0.3854 6.2261 1.2347 H 0 0 0 0 0 0 -1.3114 6.0090 0.8056 H 0 0 0 0 0 0 -0.6848 2.0019 -0.5700 H 0 0 0 0 0 0 2.5164 -1.6708 0.5976 H 0 0 0 0 0 0 3.4533 -2.2949 2.8161 H 0 0 0 0 0 0 0.2615 -0.1088 4.7585 H 0 0 0 0 0 0 -0.6582 0.5037 2.5239 H 0 0 0 0 0 0 1.9033 -1.3972 5.9862 H 0 0 0 0 0 0 3.1658 -2.2573 5.2186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC03394742 > 2_S_7_4_1_3 > -23.9093 > 0.000149225 > 1 > 2_S_7_4_1_3 > 7_R_8_2_26 > 2_S_7_4_1_3 > 7_R_8_2_26 > ZINC03394742-568 $$$$ ZINC03398938 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.0994 8.5104 0.4056 C 0 0 0 0 0 0 -4.7698 7.8768 0.1589 C 0 0 0 0 0 0 -4.2593 6.6439 0.4502 C 0 0 0 0 0 0 -2.9186 6.6277 -0.0237 C 0 0 0 0 0 0 -2.6125 7.7865 -0.5975 N 0 0 0 0 0 0 -3.7343 8.5339 -0.4759 N 0 0 0 0 0 0 -3.7708 9.4847 -0.8208 H 0 0 0 0 0 0 -1.8960 5.5319 0.0340 C 0 0 0 0 0 0 -5.1192 5.2753 1.2826 S 0 0 0 0 0 0 -6.5403 5.6389 1.3831 O 0 0 0 0 0 0 -4.3086 4.9052 2.4507 O 0 0 0 0 0 0 -5.0174 3.9418 0.1957 N 0 0 0 0 0 0 -5.2407 3.8890 -1.1293 C 0 0 0 0 0 0 -4.7376 2.7929 -1.8601 C 0 0 0 0 0 0 -4.9402 2.7110 -3.2515 C 0 0 0 0 0 0 -5.6427 3.7256 -3.9347 C 0 0 0 0 0 0 -6.1709 4.8101 -3.1981 C 0 0 0 0 0 0 -5.9699 4.8912 -1.8062 C 0 0 0 0 0 0 -5.8559 3.6156 -5.4158 C 0 0 0 0 0 0 -5.9568 2.5341 -5.9813 O 0 0 0 0 0 0 -5.8532 4.7563 -6.0929 N 0 0 0 0 0 0 -6.3625 8.4516 1.4622 H 0 0 0 0 0 0 -6.1034 9.5616 0.1177 H 0 0 0 0 0 0 -6.8805 8.0017 -0.1595 H 0 0 0 0 0 0 -2.1255 4.7491 -0.6885 H 0 0 0 0 0 0 -0.8964 5.9069 -0.1873 H 0 0 0 0 0 0 -1.8657 5.0775 1.0241 H 0 0 0 0 0 0 -4.6281 3.1189 0.6240 H 0 0 0 0 0 0 -4.1884 2.0046 -1.3658 H 0 0 0 0 0 0 -4.5525 1.8650 -3.8021 H 0 0 0 0 0 0 -6.7481 5.5791 -3.6893 H 0 0 0 0 0 0 -6.3940 5.7254 -1.2674 H 0 0 0 0 0 0 -5.9602 4.7089 -7.0927 H 0 0 0 0 0 0 -5.6928 5.6240 -5.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03398938 > -27.6391 > 8.64518e-05 > 1 > ZINC03398938-569 $$$$ ZINC03448736 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.1931 -0.6808 1.3110 C 0 0 0 0 0 0 0.1376 0.0033 -0.0263 C 0 0 0 0 0 0 0.0488 1.4744 0.0723 N 0 0 0 0 0 0 -1.2317 2.1261 -0.0540 C 0 0 0 0 0 0 -2.4393 1.4058 -0.2325 C 0 0 0 0 0 0 -3.6700 2.0807 -0.3552 C 0 0 0 0 0 0 -3.7252 3.4912 -0.2894 C 0 0 0 0 0 0 -2.5283 4.2158 -0.1224 C 0 0 0 0 0 0 -1.2998 3.5397 0.0011 C 0 0 0 0 0 0 -0.1206 4.2854 0.1866 N 0 0 0 0 0 0 -0.1773 5.2906 0.2130 H 0 0 0 0 0 0 1.0932 3.7459 0.3465 C 0 0 0 0 0 0 2.0868 4.4494 0.5233 O 0 0 0 0 0 0 1.1955 2.1792 0.3007 C 0 0 0 0 0 0 2.2965 1.6494 0.4772 O 0 0 0 0 0 0 -5.0235 4.2303 -0.4374 C 0 0 0 0 0 0 -5.0586 5.3458 -0.9519 O 0 0 0 0 0 0 -6.0951 3.6207 0.0854 N 0 0 0 0 0 0 -7.4218 4.1456 0.0924 C 0 0 0 0 0 0 -8.3022 3.8275 1.2827 C 0 0 0 0 0 0 -8.5699 3.1675 -0.0423 C 0 0 0 0 0 0 -0.1347 -1.7652 1.2156 H 0 0 0 0 0 0 0.5137 -0.3823 2.0865 H 0 0 0 0 0 0 -1.1949 -0.4317 1.6605 H 0 0 0 0 0 0 -0.5097 -0.3655 -0.8207 H 0 0 0 0 0 0 1.1313 -0.3165 -0.3468 H 0 0 0 0 0 0 -2.4564 0.3280 -0.2798 H 0 0 0 0 0 0 -4.5683 1.5013 -0.5137 H 0 0 0 0 0 0 -2.5656 5.2965 -0.0879 H 0 0 0 0 0 0 -5.9380 2.7332 0.5334 H 0 0 0 0 0 0 -7.5705 5.1241 -0.3650 H 0 0 0 0 0 0 -7.8896 3.2105 2.0787 H 0 0 0 0 0 0 -8.9987 4.5980 1.6091 H 0 0 0 0 0 0 -9.4450 3.4977 -0.5994 H 0 0 0 0 0 0 -8.3367 2.1083 -0.1334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03448736 > 46.0367 > 0.000119615 > 1 > ZINC03448736-570 $$$$ ZINC03524983 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.2696 -2.2203 -0.1489 C 0 0 0 0 0 0 0.0502 -3.5482 0.2692 C 0 0 0 0 0 0 0.9486 -4.5575 -0.1246 C 0 0 0 0 0 0 2.0660 -4.2499 -0.9226 C 0 0 0 0 0 0 2.2827 -2.9210 -1.3394 C 0 0 0 0 0 0 1.3838 -1.9007 -0.9612 C 0 0 0 0 0 0 1.6234 -0.6396 -1.3692 N 0 0 0 0 0 0 0.5436 0.2514 -1.5404 N 0 0 0 0 0 0 0.3232 1.3275 -0.6954 C 0 0 0 0 0 0 1.0949 1.6256 0.3697 C 0 0 0 0 0 0 0.8405 2.7949 1.3056 C 0 0 0 0 0 0 -0.1997 3.7830 0.7499 C 0 0 0 0 0 0 -1.3780 3.0436 0.1026 C 0 0 0 0 0 0 -0.9001 2.1550 -1.0587 C 0 0 0 0 0 0 0.6990 -6.2479 0.4107 S 0 0 0 0 0 0 -0.3918 -6.2777 1.3935 O 0 0 0 0 0 0 0.7025 -7.1362 -0.7580 O 0 0 0 0 0 0 2.1218 -6.5784 1.2780 N 0 0 0 0 0 0 -0.4179 -1.4486 0.1668 H 0 0 0 0 0 0 -0.7996 -3.7939 0.8892 H 0 0 0 0 0 0 2.7458 -5.0395 -1.2084 H 0 0 0 0 0 0 3.1428 -2.6961 -1.9528 H 0 0 0 0 0 0 2.4639 -0.4577 -1.9034 H 0 0 0 0 0 0 -0.0981 0.0847 -2.3072 H 0 0 0 0 0 0 1.9409 1.0013 0.6175 H 0 0 0 0 0 0 0.4998 2.3888 2.2584 H 0 0 0 0 0 0 1.7805 3.3121 1.4995 H 0 0 0 0 0 0 -0.5514 4.4416 1.5449 H 0 0 0 0 0 0 0.2715 4.4252 0.0043 H 0 0 0 0 0 0 -1.8741 2.4273 0.8538 H 0 0 0 0 0 0 -2.1226 3.7556 -0.2547 H 0 0 0 0 0 0 -0.6307 2.7886 -1.9048 H 0 0 0 0 0 0 -1.7124 1.5086 -1.3935 H 0 0 0 0 0 0 2.0700 -6.1041 2.1766 H 0 0 0 0 0 0 2.1819 -7.5856 1.4098 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03524983 > -17.6225 > 7.99495e-05 > 1 > ZINC03524983-571 $$$$ ZINC03528113 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.5161 1.3917 1.3327 C 0 0 0 0 0 0 0.1045 1.2613 -0.0687 C 0 0 0 0 0 0 -0.8058 1.7517 -1.2207 C 0 0 1 0 0 0 -0.3028 1.2619 -2.5762 C 0 0 0 0 0 0 0.7782 1.6037 -3.0600 O 0 0 0 0 0 0 -1.2242 0.4325 -3.1086 N 0 0 0 0 0 0 -2.2967 0.3372 -2.3026 C 0 0 0 0 0 0 -3.3145 -0.3187 -2.5111 O 0 0 0 0 0 0 -2.0867 1.0743 -1.2097 N 0 0 0 0 0 0 -1.2121 -0.1616 -4.3554 N 0 0 0 0 0 0 -0.1362 -0.6509 -4.8757 C 0 0 0 0 0 0 -0.0985 -1.2871 -6.2094 C 0 0 0 0 0 0 1.1747 -1.6168 -6.7270 C 0 0 0 0 0 0 1.3090 -2.2248 -7.9895 C 0 0 0 0 0 0 0.1673 -2.5148 -8.7551 C 0 0 0 0 0 0 -1.1093 -2.1961 -8.2538 C 0 0 0 0 0 0 -1.2516 -1.5874 -6.9901 C 0 0 0 0 0 0 -2.5225 -1.3169 -6.5632 O 0 0 0 0 0 0 0.3102 -3.1042 -9.9766 O 0 0 0 0 0 0 -0.9924 3.2823 -1.2185 C 0 0 0 0 0 0 -0.7668 2.4263 1.5665 H 0 0 0 0 0 0 -1.4221 0.7936 1.4311 H 0 0 0 0 0 0 0.1837 1.0472 2.0946 H 0 0 0 0 0 0 0.3796 0.2168 -0.2288 H 0 0 0 0 0 0 1.0449 1.8149 -0.0951 H 0 0 0 0 0 0 -2.7567 1.1476 -0.4615 H 0 0 0 0 0 0 0.8034 -0.6075 -4.3231 H 0 0 0 0 0 0 2.0680 -1.4005 -6.1589 H 0 0 0 0 0 0 2.2899 -2.4683 -8.3722 H 0 0 0 0 0 0 -1.9955 -2.4163 -8.8305 H 0 0 0 0 0 0 -2.5298 -0.9139 -5.7015 H 0 0 0 0 0 0 -0.5083 -3.2599 -10.4229 H 0 0 0 0 0 0 -0.0283 3.7929 -1.2100 H 0 0 0 0 0 0 -1.5302 3.6255 -2.1039 H 0 0 0 0 0 0 -1.5522 3.6203 -0.3468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03528113 > 3_S_9_4_2_20 > 34.9909 > 3.20408e-05 > 1 > 3_S_9_4_2_20 > 3_S_9_4_2_20 > ZINC03528113-572 $$$$ ZINC03528115 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -6.2831 -1.1315 -0.9962 C 0 0 0 0 0 0 -5.5263 0.2078 -1.0021 C 0 0 0 0 0 0 -4.6846 0.4742 0.2694 C 0 0 2 0 0 0 -3.6869 1.6087 0.0507 C 0 0 0 0 0 0 -4.0243 2.7645 -0.2129 O 0 0 0 0 0 0 -2.4365 1.1220 0.1921 N 0 0 0 0 0 0 -2.4687 -0.1994 0.4405 C 0 0 0 0 0 0 -1.5006 -0.9417 0.5875 O 0 0 0 0 0 0 -3.7407 -0.5977 0.5137 N 0 0 0 0 0 0 -1.2410 1.7816 -0.0150 N 0 0 0 0 0 0 -1.0529 3.0019 0.3637 C 0 0 0 0 0 0 0.2155 3.7299 0.1496 C 0 0 0 0 0 0 0.2217 5.1105 0.4527 C 0 0 0 0 0 0 1.3839 5.8857 0.2796 C 0 0 0 0 0 0 2.5621 5.2889 -0.1994 C 0 0 0 0 0 0 2.5749 3.9142 -0.5036 C 0 0 0 0 0 0 1.4149 3.1313 -0.3324 C 0 0 0 0 0 0 1.5046 1.8012 -0.6375 O 0 0 0 0 0 0 3.6816 6.0503 -0.3626 O 0 0 0 0 0 0 -5.5566 0.7355 1.5140 C 0 0 0 0 0 0 -5.6020 -1.9808 -0.9417 H 0 0 0 0 0 0 -6.9755 -1.1983 -0.1571 H 0 0 0 0 0 0 -6.8681 -1.2439 -1.9094 H 0 0 0 0 0 0 -6.2420 1.0212 -1.1349 H 0 0 0 0 0 0 -4.8866 0.2394 -1.8865 H 0 0 0 0 0 0 -4.0057 -1.5552 0.6783 H 0 0 0 0 0 0 -1.8529 3.5430 0.8710 H 0 0 0 0 0 0 -0.6729 5.5933 0.8189 H 0 0 0 0 0 0 1.3714 6.9407 0.5135 H 0 0 0 0 0 0 3.4746 3.4420 -0.8696 H 0 0 0 0 0 0 0.6828 1.3460 -0.4879 H 0 0 0 0 0 0 4.4256 5.5687 -0.6913 H 0 0 0 0 0 0 -6.2779 1.5319 1.3245 H 0 0 0 0 0 0 -6.1157 -0.1522 1.8089 H 0 0 0 0 0 0 -4.9563 1.0419 2.3722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03528115 > 3_R_9_4_2_20 > 34.9751 > 5.42162e-05 > 1 > 3_R_9_4_2_20 > 3_R_9_4_2_20 > ZINC03528115-573 $$$$ ZINC03528278 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.5049 -2.5002 1.8754 C 0 0 0 0 0 0 -6.7604 -1.2414 1.3987 C 0 0 0 0 0 0 -5.8526 -1.4628 0.1646 C 0 0 1 0 0 0 -4.8776 -0.3037 -0.0258 C 0 0 0 0 0 0 -5.2367 0.8460 -0.2875 O 0 0 0 0 0 0 -3.6190 -0.7628 0.1356 N 0 0 0 0 0 0 -3.6251 -2.0875 0.3679 C 0 0 0 0 0 0 -2.6423 -2.8061 0.5336 O 0 0 0 0 0 0 -4.8880 -2.5186 0.3982 N 0 0 0 0 0 0 -2.4333 -0.0745 -0.0328 N 0 0 0 0 0 0 -2.2855 1.1530 0.3398 C 0 0 0 0 0 0 -1.0236 1.8991 0.1640 C 0 0 0 0 0 0 -1.0441 3.2857 0.4432 C 0 0 0 0 0 0 0.1169 4.0725 0.3004 C 0 0 0 0 0 0 1.3206 3.4804 -0.1231 C 0 0 0 0 0 0 1.3515 2.1036 -0.3990 C 0 0 0 0 0 0 0.2002 1.3093 -0.2608 C 0 0 0 0 0 0 0.3423 -0.0240 -0.5456 O 0 0 0 0 0 0 2.4924 1.4880 -0.8058 O 0 0 0 0 0 0 -6.6575 -1.7277 -1.1237 C 0 0 0 0 0 0 -8.1379 -2.2688 2.7325 H 0 0 0 0 0 0 -8.1500 -2.9051 1.0957 H 0 0 0 0 0 0 -6.8150 -3.2853 2.1852 H 0 0 0 0 0 0 -6.1707 -0.8528 2.2315 H 0 0 0 0 0 0 -7.4890 -0.4609 1.1718 H 0 0 0 0 0 0 -5.1347 -3.4808 0.5643 H 0 0 0 0 0 0 -3.1132 1.6846 0.8113 H 0 0 0 0 0 0 -1.9589 3.7624 0.7666 H 0 0 0 0 0 0 0.0851 5.1311 0.5146 H 0 0 0 0 0 0 2.2158 4.0749 -0.2353 H 0 0 0 0 0 0 -0.4782 -0.4901 -0.4228 H 0 0 0 0 0 0 2.2533 0.5737 -0.9187 H 0 0 0 0 0 0 -6.0136 -1.7571 -2.0043 H 0 0 0 0 0 0 -7.1910 -2.6768 -1.0793 H 0 0 0 0 0 0 -7.3954 -0.9418 -1.2913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03528278 > 3_S_9_4_2_20 > 20.346 > 0.000123143 > 1 > 3_S_9_4_2_20 > 3_S_9_4_2_20 > ZINC03528278-574 $$$$ ZINC03528280 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.5639 -1.2662 -1.3510 C 0 0 0 0 0 0 2.0292 -1.1629 -1.3358 C 0 0 0 0 0 0 1.4419 -0.5299 -0.0510 C 0 0 2 0 0 0 -0.0152 -0.1188 -0.2470 C 0 0 0 0 0 0 -0.9148 -0.9203 -0.5067 O 0 0 0 0 0 0 -0.1148 1.2179 -0.0926 N 0 0 0 0 0 0 1.0939 1.7578 0.1444 C 0 0 0 0 0 0 1.3456 2.9508 0.2974 O 0 0 0 0 0 0 2.0038 0.7826 0.1971 N 0 0 0 0 0 0 -1.2281 2.0149 -0.2747 N 0 0 0 0 0 0 -2.4097 1.6490 0.0960 C 0 0 0 0 0 0 -3.6076 2.4909 -0.0938 C 0 0 0 0 0 0 -4.8646 1.9051 0.1850 C 0 0 0 0 0 0 -6.0583 2.6387 0.0293 C 0 0 0 0 0 0 -6.0111 3.9752 -0.4072 C 0 0 0 0 0 0 -4.7673 4.5665 -0.6830 C 0 0 0 0 0 0 -3.5707 3.8448 -0.5318 C 0 0 0 0 0 0 -2.4122 4.5194 -0.8177 O 0 0 0 0 0 0 -4.6730 5.8555 -1.1020 O 0 0 0 0 0 0 1.5995 -1.4397 1.1839 C 0 0 0 0 0 0 3.9347 -1.8686 -0.5218 H 0 0 0 0 0 0 3.9061 -1.7374 -2.2728 H 0 0 0 0 0 0 4.0361 -0.2853 -1.2946 H 0 0 0 0 0 0 1.6035 -2.1588 -1.4713 H 0 0 0 0 0 0 1.7125 -0.5924 -2.2113 H 0 0 0 0 0 0 2.9840 0.9559 0.3500 H 0 0 0 0 0 0 -2.5563 0.6805 0.5763 H 0 0 0 0 0 0 -4.9248 0.8786 0.5184 H 0 0 0 0 0 0 -7.0114 2.1769 0.2434 H 0 0 0 0 0 0 -6.9204 4.5459 -0.5295 H 0 0 0 0 0 0 -1.6508 3.9643 -0.6854 H 0 0 0 0 0 0 -3.7407 6.0122 -1.2120 H 0 0 0 0 0 0 1.1908 -2.4328 0.9913 H 0 0 0 0 0 0 2.6455 -1.5627 1.4639 H 0 0 0 0 0 0 1.0753 -1.0382 2.0526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03528280 > 3_R_9_4_2_20 > 20.3304 > 0.000113322 > 1 > 3_R_9_4_2_20 > 3_R_9_4_2_20 > ZINC03528280-575 $$$$ ZINC03569663 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.4551 0.6679 1.0840 C 0 0 0 0 0 0 2.2022 2.0204 0.7321 O 0 0 0 0 0 0 0.9148 2.3931 0.4034 C 0 0 0 0 0 0 -0.1759 1.4834 0.4074 C 0 0 0 0 0 0 -1.4656 1.9055 0.0310 C 0 0 0 0 0 0 -1.6756 3.2384 -0.3591 C 0 0 0 0 0 0 -0.6113 4.1550 -0.3631 C 0 0 0 0 0 0 0.6804 3.7465 0.0347 C 0 0 0 0 0 0 1.7907 4.7608 -0.0179 C 0 0 0 0 0 0 2.0130 5.3159 -1.0952 O 0 0 0 0 0 0 2.4836 5.0447 1.1164 N 0 0 0 0 0 0 2.0653 4.6738 2.4823 C 0 0 0 0 0 0 3.2147 4.0100 3.2624 C 0 0 0 0 0 0 4.4685 4.8924 3.2649 C 0 0 0 0 0 0 4.8530 5.2795 1.8320 C 0 0 0 0 0 0 3.6689 5.9196 1.0847 C 0 0 0 0 0 0 -3.3110 3.7687 -0.8589 S 0 0 0 0 0 0 -4.3209 2.8713 -0.2833 O 0 0 0 0 0 0 -3.4000 5.2253 -0.6962 O 0 0 0 0 0 0 -3.2946 3.4827 -2.5324 N 0 0 0 0 0 0 1.8986 0.3772 1.9760 H 0 0 0 0 0 0 2.2117 -0.0106 0.2653 H 0 0 0 0 0 0 3.5156 0.5484 1.3056 H 0 0 0 0 0 0 -0.0515 0.4484 0.6864 H 0 0 0 0 0 0 -2.2955 1.2134 0.0281 H 0 0 0 0 0 0 -0.7893 5.1758 -0.6711 H 0 0 0 0 0 0 1.7594 5.5865 2.9953 H 0 0 0 0 0 0 1.1913 4.0253 2.5120 H 0 0 0 0 0 0 3.4511 3.0438 2.8155 H 0 0 0 0 0 0 2.9012 3.8052 4.2867 H 0 0 0 0 0 0 5.2953 4.3731 3.7509 H 0 0 0 0 0 0 4.2811 5.7941 3.8496 H 0 0 0 0 0 0 5.1841 4.3920 1.2904 H 0 0 0 0 0 0 5.7008 5.9655 1.8449 H 0 0 0 0 0 0 3.9878 6.1529 0.0671 H 0 0 0 0 0 0 3.4072 6.8743 1.5423 H 0 0 0 0 0 0 -4.2525 3.5314 -2.8716 H 0 0 0 0 0 0 -2.7190 4.1924 -2.9801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03569663 > 10.1636 > 0.000135701 > 1 > ZINC03569663-576 $$$$ ZINC03569722 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.6866 0.4692 0.2220 C 0 0 0 0 0 0 2.3662 1.8436 0.0604 O 0 0 0 0 0 0 1.0388 2.2116 -0.0284 C 0 0 0 0 0 0 -0.0219 1.2670 -0.0443 C 0 0 0 0 0 0 -1.3635 1.6919 -0.0960 C 0 0 0 0 0 0 -1.6582 3.0653 -0.1171 C 0 0 0 0 0 0 -0.6230 4.0147 -0.1123 C 0 0 0 0 0 0 0.7259 3.5974 -0.0901 C 0 0 0 0 0 0 1.7936 4.6566 -0.0729 C 0 0 0 0 0 0 1.7964 5.4928 0.8307 O 0 0 0 0 0 0 2.6867 4.6816 -1.0884 N 0 0 0 0 0 0 2.6375 3.8875 -2.3184 C 0 0 0 0 0 0 3.5500 4.6098 -3.3108 C 0 0 0 0 0 0 4.5617 5.3231 -2.4235 C 0 0 0 0 0 0 3.7704 5.6606 -1.1581 C 0 0 0 0 0 0 -3.3619 3.6135 -0.1946 S 0 0 0 0 0 0 -4.1852 2.5003 -0.6843 O 0 0 0 0 0 0 -3.7053 4.3355 1.0360 O 0 0 0 0 0 0 -3.3382 4.7621 -1.4470 N 0 0 0 0 0 0 2.2339 0.0561 1.1245 H 0 0 0 0 0 0 2.3744 -0.1174 -0.6430 H 0 0 0 0 0 0 3.7670 0.3623 0.3182 H 0 0 0 0 0 0 0.1637 0.2044 -0.0093 H 0 0 0 0 0 0 -2.1693 0.9720 -0.1064 H 0 0 0 0 0 0 -0.8718 5.0668 -0.1258 H 0 0 0 0 0 0 3.0245 2.8882 -2.1194 H 0 0 0 0 0 0 1.6240 3.7881 -2.7102 H 0 0 0 0 0 0 2.9732 5.3455 -3.8736 H 0 0 0 0 0 0 4.0169 3.9330 -4.0274 H 0 0 0 0 0 0 4.9970 6.2037 -2.8976 H 0 0 0 0 0 0 5.3767 4.6415 -2.1750 H 0 0 0 0 0 0 3.3413 6.6618 -1.2261 H 0 0 0 0 0 0 4.3986 5.6265 -0.2663 H 0 0 0 0 0 0 -3.3350 4.2701 -2.3372 H 0 0 0 0 0 0 -4.1712 5.3400 -1.3579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03569722 > 14.6733 > 0.000112124 > 1 > ZINC03569722-577 $$$$ ZINC03569810 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6688 4.1232 5.5887 C 0 0 0 0 0 0 -2.9950 2.9321 4.8878 O 0 0 0 0 0 0 -2.3257 2.6436 3.7163 C 0 0 0 0 0 0 -1.1899 3.3789 3.2833 C 0 0 0 0 0 0 -0.5165 3.0331 2.0959 C 0 0 0 0 0 0 -0.9725 1.9461 1.3323 C 0 0 0 0 0 0 -2.0954 1.2084 1.7404 C 0 0 0 0 0 0 -2.7762 1.5456 2.9327 C 0 0 0 0 0 0 -3.9887 0.7479 3.3214 C 0 0 0 0 0 0 -5.0540 1.2884 3.6115 O 0 0 0 0 0 0 -3.8096 -0.5801 3.3134 N 0 0 0 0 0 0 -4.8069 -1.5491 3.6320 C 0 0 0 0 0 0 -4.3603 -2.8264 4.3116 C 0 0 0 0 0 0 -4.7899 -2.8577 2.8703 C 0 0 0 0 0 0 -0.1440 1.4954 -0.1885 S 0 0 0 0 0 0 0.2492 0.0824 -0.1221 O 0 0 0 0 0 0 0.8217 2.5466 -0.5325 O 0 0 0 0 0 0 -1.3901 1.6010 -1.3381 N 0 0 0 0 0 0 -2.7735 5.0036 4.9531 H 0 0 0 0 0 0 -3.3526 4.2418 6.4292 H 0 0 0 0 0 0 -1.6563 4.0835 5.9921 H 0 0 0 0 0 0 -0.8069 4.2133 3.8504 H 0 0 0 0 0 0 0.3480 3.5937 1.7705 H 0 0 0 0 0 0 -2.4319 0.3921 1.1170 H 0 0 0 0 0 0 -2.8865 -0.9131 3.0869 H 0 0 0 0 0 0 -5.7895 -1.1733 3.9185 H 0 0 0 0 0 0 -3.3003 -2.9530 4.5242 H 0 0 0 0 0 0 -5.0345 -3.2636 5.0460 H 0 0 0 0 0 0 -5.7507 -3.3162 2.6429 H 0 0 0 0 0 0 -4.0174 -3.0055 2.1178 H 0 0 0 0 0 0 -1.5883 2.5835 -1.5140 H 0 0 0 0 0 0 -1.0723 1.1454 -2.1907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03569810 > -1.58438 > 8.93566e-05 > 1 > ZINC03569810-578 $$$$ ZINC03581672 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2589 1.7744 1.1576 C 0 0 0 0 0 0 0.0862 1.0661 -0.1603 C 0 0 0 0 0 0 -0.7439 1.5754 -1.3319 C 0 0 0 0 0 0 -0.3729 2.6676 -2.0295 C 0 0 0 0 0 0 -1.1037 3.1280 -3.0990 N 0 0 0 0 0 0 -2.3109 2.4003 -3.4477 C 0 0 0 0 0 0 -2.6933 1.3386 -2.8223 N 0 0 0 0 0 0 -1.9568 0.8434 -1.7406 C 0 0 0 0 0 0 -2.3206 -0.1753 -1.1587 O 0 0 0 0 0 0 -3.0273 2.8982 -4.5100 N 0 0 0 0 0 0 -0.6419 4.3409 -3.8387 C 0 0 2 0 0 0 -1.4948 4.9279 -4.1813 H 0 0 0 0 0 0 0.2625 3.9850 -5.0291 C 0 0 0 0 0 0 1.5860 4.6562 -4.6994 C 0 0 2 0 0 0 2.2156 3.9727 -4.1268 H 0 0 0 0 0 0 1.1456 5.8221 -3.8104 C 0 0 1 0 0 0 0.6957 6.6103 -4.4183 H 0 0 0 0 0 0 0.1469 5.1964 -3.0162 O 0 0 0 0 0 0 2.2572 6.3819 -2.9087 C 0 0 0 0 0 0 1.8476 7.6133 -2.3436 O 0 0 0 0 0 0 2.2562 5.0740 -5.8747 O 0 0 0 0 0 0 -0.0977 2.8506 1.0880 H 0 0 0 0 0 0 -1.3031 1.6081 1.4267 H 0 0 0 0 0 0 0.3556 1.3965 1.9751 H 0 0 0 0 0 0 -0.0449 -0.0118 -0.0501 H 0 0 0 0 0 0 1.1420 1.2142 -0.3869 H 0 0 0 0 0 0 0.5212 3.1927 -1.7318 H 0 0 0 0 0 0 -3.8880 2.4438 -4.7786 H 0 0 0 0 0 0 -2.8890 3.7858 -4.9597 H 0 0 0 0 0 0 0.3758 2.9107 -5.1801 H 0 0 0 0 0 0 -0.1697 4.4031 -5.9395 H 0 0 0 0 0 0 2.5212 5.6705 -2.1254 H 0 0 0 0 0 0 3.1551 6.5637 -3.5013 H 0 0 0 0 0 0 2.5212 7.9236 -1.7577 H 0 0 0 0 0 0 2.5721 4.3154 -6.3439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03581672 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 12.7318 > 8.52228e-05 > 1 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > 11_S_18_5_13_12 > 14_R_21_16_13_15 > 16_S_18_14_19_17 > ZINC03581672-579 $$$$ ZINC03581841 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4778 5.0237 0.9347 C 0 0 0 0 0 0 -3.2031 6.3128 0.6955 N 0 0 0 0 0 0 -2.2441 6.6297 -0.1961 C 0 0 0 0 0 0 -1.5543 5.5888 -0.8538 C 0 0 0 0 0 0 -1.9550 4.2885 -0.4967 C 0 0 0 0 0 0 -2.9207 3.9340 0.3984 N 0 0 0 0 0 0 -1.1199 3.5166 -1.2802 N 0 0 0 0 0 0 -0.2932 4.2887 -2.0470 N 0 0 0 0 0 0 -0.5420 5.5425 -1.7997 N 0 0 0 0 0 0 -1.0373 2.0699 -1.3649 C 0 0 0 0 0 0 -0.2173 1.4597 -0.2058 C 0 0 2 0 0 0 -0.7438 1.7149 0.7164 H 0 0 0 0 0 0 1.1991 2.0318 -0.0581 C 0 0 0 0 0 0 1.9299 0.9935 0.7850 C 0 0 0 0 0 0 1.4036 -0.3376 0.2510 C 0 0 0 0 0 0 -0.0528 -0.0848 -0.1920 C 0 0 2 0 0 0 -0.7188 -0.4736 0.5809 H 0 0 0 0 0 0 -0.3919 -0.8187 -1.5062 C 0 0 0 0 0 0 -0.2562 -2.2125 -1.3181 O 0 0 0 0 0 0 -2.0075 7.9306 -0.4002 N 0 0 0 0 0 0 -4.2575 4.8411 1.6604 H 0 0 0 0 0 0 -0.6038 1.8077 -2.3306 H 0 0 0 0 0 0 -2.0551 1.6777 -1.3534 H 0 0 0 0 0 0 1.6772 2.1158 -1.0355 H 0 0 0 0 0 0 1.2098 3.0213 0.4012 H 0 0 0 0 0 0 1.6572 1.1072 1.8353 H 0 0 0 0 0 0 3.0148 1.0768 0.7104 H 0 0 0 0 0 0 1.4741 -1.1387 0.9878 H 0 0 0 0 0 0 2.0099 -0.6413 -0.6038 H 0 0 0 0 0 0 -1.4190 -0.6166 -1.8119 H 0 0 0 0 0 0 0.2636 -0.4938 -2.3158 H 0 0 0 0 0 0 -0.4403 -2.6555 -2.1332 H 0 0 0 0 0 0 -1.2908 8.2287 -1.0468 H 0 0 0 0 0 0 -2.5176 8.6373 0.1061 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03581841 > 11_R_10_16_13_12 > 16_S_18_11_15_17 > -0.219333 > 0.000190106 > 1 > 11_R_10_16_13_12 > 16_S_18_11_15_17 > 11_R_10_16_13_12 > 16_S_18_11_15_17 > ZINC03581841-580 $$$$ ZINC03581845 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4829 4.8670 0.9231 C 0 0 0 0 0 0 -3.2130 6.2338 0.6712 N 0 0 0 0 0 0 -3.7251 6.9438 1.1659 H 0 0 0 0 0 0 -2.2902 6.6740 -0.2115 C 0 0 0 0 0 0 -2.0823 7.8691 -0.4068 O 0 0 0 0 0 0 -1.5781 5.5640 -0.8969 C 0 0 0 0 0 0 -1.9313 4.2968 -0.5651 C 0 0 0 0 0 0 -2.8795 3.8636 0.3383 N 0 0 0 0 0 0 -1.1039 3.5180 -1.3480 N 0 0 0 0 0 0 -0.2943 4.2973 -2.1194 N 0 0 0 0 0 0 -0.5707 5.5415 -1.8555 N 0 0 0 0 0 0 -1.0141 2.0712 -1.4242 C 0 0 0 0 0 0 -0.2323 1.4712 -0.2343 C 0 0 2 0 0 0 -0.7858 1.7409 0.6676 H 0 0 0 0 0 0 1.1807 2.0416 -0.0504 C 0 0 0 0 0 0 1.8853 1.0085 0.8210 C 0 0 0 0 0 0 1.3712 -0.3255 0.2823 C 0 0 0 0 0 0 -0.0736 -0.0735 -0.1970 C 0 0 2 0 0 0 -0.7583 -0.4495 0.5657 H 0 0 0 0 0 0 -0.3864 -0.8230 -1.5088 C 0 0 0 0 0 0 -0.2622 -2.2150 -1.2998 O 0 0 0 0 0 0 -4.2634 4.7164 1.6708 H 0 0 0 0 0 0 -0.5450 1.8055 -2.3722 H 0 0 0 0 0 0 -2.0301 1.6762 -1.4484 H 0 0 0 0 0 0 1.6871 2.1178 -1.0139 H 0 0 0 0 0 0 1.1777 3.0348 0.4014 H 0 0 0 0 0 0 1.5830 1.1314 1.8621 H 0 0 0 0 0 0 2.9720 1.0894 0.7765 H 0 0 0 0 0 0 1.4231 -1.1223 1.0253 H 0 0 0 0 0 0 1.9975 -0.6343 -0.5559 H 0 0 0 0 0 0 -1.4052 -0.6199 -1.8406 H 0 0 0 0 0 0 0.2889 -0.5117 -2.3074 H 0 0 0 0 0 0 -0.4248 -2.6669 -2.1145 H 0 0 0 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03581845 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 31.0579 > 0.000102142 > 1 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > ZINC03581845-581 $$$$ ZINC03581845 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4137 5.0565 1.1013 C 0 0 0 0 0 0 -3.1840 6.3212 0.8538 N 0 0 0 0 0 0 -3.0103 3.0271 0.6694 H 0 0 0 0 0 0 -2.2590 6.6914 -0.1492 C 0 0 0 0 0 0 -2.0003 7.8609 -0.4282 O 0 0 0 0 0 0 -1.5822 5.5715 -0.8847 C 0 0 0 0 0 0 -1.8966 4.3066 -0.5479 C 0 0 0 0 0 0 -2.8079 3.9889 0.4398 N 0 0 0 0 0 0 -1.1361 3.5049 -1.3668 N 0 0 0 0 0 0 -0.3767 4.2879 -2.1864 N 0 0 0 0 0 0 -0.6353 5.5373 -1.9066 N 0 0 0 0 0 0 -1.0607 2.0582 -1.4448 C 0 0 0 0 0 0 -0.2445 1.4540 -0.2814 C 0 0 2 0 0 0 -0.7497 1.7427 0.6423 H 0 0 0 0 0 0 1.1877 1.9830 -0.1581 C 0 0 0 0 0 0 1.8469 0.9987 0.8018 C 0 0 0 0 0 0 1.2567 -0.3607 0.4175 C 0 0 0 0 0 0 -0.1175 -0.0901 -0.2368 C 0 0 2 0 0 0 -0.9038 -0.4718 0.4173 H 0 0 0 0 0 0 -0.2512 -0.8106 -1.5958 C 0 0 0 0 0 0 -0.1947 -2.2072 -1.3935 O 0 0 0 0 0 0 -4.1241 4.7574 1.8743 H 0 0 0 0 0 0 -0.6209 1.7916 -2.4069 H 0 0 0 0 0 0 -2.0783 1.6671 -1.4419 H 0 0 0 0 0 0 1.6901 1.9538 -1.1263 H 0 0 0 0 0 0 1.2310 3.0097 0.2092 H 0 0 0 0 0 0 1.5713 1.2443 1.8286 H 0 0 0 0 0 0 2.9358 1.0159 0.7398 H 0 0 0 0 0 0 1.1708 -1.0232 1.2797 H 0 0 0 0 0 0 1.9264 -0.8553 -0.2877 H 0 0 0 0 0 0 -1.2050 -0.5810 -2.0717 H 0 0 0 0 0 0 0.5410 -0.5031 -2.2806 H 0 0 0 0 0 0 -0.2132 -2.6455 -2.2319 H 0 0 0 0 0 0 1 22 1 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 2 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03581845 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 42.7915 > 8.6724e-05 > 1 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > ZINC03581845-582 $$$$ ZINC03581845 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.4878 5.0088 0.9536 C 0 0 0 0 0 0 -3.2145 6.2960 0.7136 N 0 0 0 0 0 0 -1.2699 7.9894 -1.0737 H 0 0 0 0 0 0 -2.2533 6.6176 -0.1779 C 0 0 0 0 0 0 -1.9635 7.9247 -0.4332 O 0 0 0 0 0 0 -1.5637 5.5785 -0.8321 C 0 0 0 0 0 0 -1.9608 4.2775 -0.4767 C 0 0 0 0 0 0 -2.9262 3.9213 0.4166 N 0 0 0 0 0 0 -1.1216 3.5113 -1.2614 N 0 0 0 0 0 0 -0.2974 4.2898 -2.0260 N 0 0 0 0 0 0 -0.5515 5.5420 -1.7761 N 0 0 0 0 0 0 -1.0326 2.0651 -1.3495 C 0 0 0 0 0 0 -0.2084 1.4560 -0.1928 C 0 0 2 0 0 0 -0.7351 1.7061 0.7307 H 0 0 0 0 0 0 1.2056 2.0351 -0.0460 C 0 0 0 0 0 0 1.9478 0.9936 0.7830 C 0 0 0 0 0 0 1.4268 -0.3350 0.2383 C 0 0 0 0 0 0 -0.0366 -0.0880 -0.1832 C 0 0 2 0 0 0 -0.6886 -0.4799 0.6000 H 0 0 0 0 0 0 -0.3932 -0.8240 -1.4915 C 0 0 0 0 0 0 -0.2481 -2.2169 -1.3045 O 0 0 0 0 0 0 -4.2681 4.8247 1.6784 H 0 0 0 0 0 0 -0.5992 1.8067 -2.3163 H 0 0 0 0 0 0 -2.0486 1.6685 -1.3374 H 0 0 0 0 0 0 1.6786 2.1311 -1.0248 H 0 0 0 0 0 0 1.2126 3.0201 0.4227 H 0 0 0 0 0 0 1.6802 1.0950 1.8360 H 0 0 0 0 0 0 3.0317 1.0844 0.7033 H 0 0 0 0 0 0 1.5130 -1.1451 0.9636 H 0 0 0 0 0 0 2.0248 -0.6221 -0.6279 H 0 0 0 0 0 0 -1.4260 -0.6267 -1.7809 H 0 0 0 0 0 0 0.2480 -0.4972 -2.3118 H 0 0 0 0 0 0 -0.4459 -2.6621 -2.1152 H 0 0 0 0 0 0 1 22 1 0 0 0 1 8 2 0 0 0 1 2 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03581845 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > -2.51644 > 0.000165063 > 1 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > 13_R_12_18_15_14 > 18_S_20_13_17_19 > ZINC03581845-583 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2190 1.0245 -2.7010 C 0 0 0 0 0 0 4.2373 0.7832 -1.5744 C 0 0 1 0 0 0 5.0580 1.4988 -1.6467 H 0 0 0 0 0 0 3.6630 0.8666 -0.1419 C 0 0 2 0 0 0 3.9604 1.7912 0.3542 H 0 0 0 0 0 0 4.2378 -0.2131 0.5199 O 0 0 0 0 0 0 5.1147 -0.8192 -0.3685 C 0 0 2 0 0 0 6.1051 -0.3964 -0.1848 H 0 0 0 0 0 0 4.7668 -0.5188 -1.6736 O 0 0 0 0 0 0 5.1353 -2.3416 -0.1575 C 0 0 0 0 0 0 3.8831 -2.9508 -0.4156 O 0 0 0 0 0 0 2.2098 0.7566 -0.0520 N 0 0 0 0 0 0 1.4668 -0.4159 -0.0158 C 0 0 0 0 0 0 0.1357 -0.0985 0.0676 C 0 0 0 0 0 0 0.0400 1.3197 0.0843 C 0 0 0 0 0 0 1.3152 1.8120 0.0111 C 0 0 0 0 0 0 1.6517 3.1593 -0.0074 N 0 0 0 0 0 0 0.6410 3.9756 0.0574 C 0 0 0 0 0 0 -0.6989 3.5777 0.1382 N 0 0 0 0 0 0 -1.4435 4.2481 0.1866 H 0 0 0 0 0 0 -1.0680 2.2872 0.1561 C 0 0 0 0 0 0 -2.2486 1.9512 0.2263 O 0 0 0 0 0 0 0.7997 5.3414 0.0513 N 0 0 0 0 0 0 2.7537 2.0059 -2.6091 H 0 0 0 0 0 0 3.7051 0.9750 -3.6747 H 0 0 0 0 0 0 2.4294 0.2726 -2.6942 H 0 0 0 0 0 0 5.8892 -2.7696 -0.8192 H 0 0 0 0 0 0 5.4391 -2.5462 0.8697 H 0 0 0 0 0 0 3.9710 -3.8850 -0.3170 H 0 0 0 0 0 0 1.9672 -1.3724 -0.0563 H 0 0 0 0 0 0 -0.6814 -0.8034 0.1105 H 0 0 0 0 0 0 1.7205 5.7508 -0.0000 H 0 0 0 0 0 0 0.0635 6.0261 0.1026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -17.0284 > 4.84591e-05 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-584 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2377 1.0065 -2.7030 C 0 0 0 0 0 0 4.2600 0.7679 -1.5792 C 0 0 1 0 0 0 5.0852 1.4776 -1.6592 H 0 0 0 0 0 0 3.6910 0.8598 -0.1453 C 0 0 2 0 0 0 3.9967 1.7806 0.3506 H 0 0 0 0 0 0 4.2688 -0.2131 0.5213 O 0 0 0 0 0 0 5.1352 -0.8356 -0.3686 C 0 0 2 0 0 0 6.1332 -0.4271 -0.1930 H 0 0 0 0 0 0 4.7818 -0.5356 -1.6724 O 0 0 0 0 0 0 5.1365 -2.3576 -0.1531 C 0 0 0 0 0 0 3.8734 -2.9458 -0.4017 O 0 0 0 0 0 0 2.2373 0.7506 -0.0487 N 0 0 0 0 0 0 1.4915 -0.4217 -0.0135 C 0 0 0 0 0 0 0.1572 -0.1055 0.0709 C 0 0 0 0 0 0 0.0495 1.3127 0.0918 C 0 0 0 0 0 0 1.3212 1.7857 0.0215 C 0 0 0 0 0 0 1.5451 3.1550 0.0174 N 0 0 0 0 0 0 0.4728 4.0273 0.0853 C 0 0 0 0 0 0 -0.7652 3.6576 0.1544 N 0 0 0 0 0 0 2.4939 3.4801 -0.0293 H 0 0 0 0 0 0 -1.0784 2.2874 0.1658 C 0 0 0 0 0 0 -2.2323 1.8704 0.2315 O 0 0 0 0 0 0 0.7891 5.3615 0.0747 N 0 0 0 0 0 0 2.7742 1.9897 -2.6243 H 0 0 0 0 0 0 3.7213 0.9455 -3.6777 H 0 0 0 0 0 0 2.4467 0.2556 -2.6919 H 0 0 0 0 0 0 5.8788 -2.7987 -0.8194 H 0 0 0 0 0 0 5.4445 -2.5653 0.8724 H 0 0 0 0 0 0 3.9500 -3.8834 -0.3208 H 0 0 0 0 0 0 1.9862 -1.3808 -0.0565 H 0 0 0 0 0 0 -0.6616 -0.8092 0.1119 H 0 0 0 0 0 0 1.7036 5.7770 0.0317 H 0 0 0 0 0 0 0.0457 6.0443 0.1236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -29.1424 > 4.91635e-05 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-585 $$$$ ZINC03584087 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2109 1.1098 -2.7025 C 0 0 0 0 0 0 4.2289 0.8041 -1.5914 C 0 0 1 0 0 0 5.0839 1.4787 -1.6653 H 0 0 0 0 0 0 3.6768 0.8916 -0.1516 C 0 0 2 0 0 0 3.9828 1.8174 0.3398 H 0 0 0 0 0 0 4.2507 -0.1981 0.4978 O 0 0 0 0 0 0 5.0877 -0.8231 -0.4172 C 0 0 2 0 0 0 6.0910 -0.4137 -0.2753 H 0 0 0 0 0 0 4.6879 -0.5223 -1.7071 O 0 0 0 0 0 0 5.0971 -2.3450 -0.1998 C 0 0 0 0 0 0 3.8242 -2.9392 -0.3851 O 0 0 0 0 0 0 2.2265 0.7850 -0.0533 N 0 0 0 0 0 0 1.4918 -0.3955 0.0106 C 0 0 0 0 0 0 0.1493 -0.1172 0.0850 C 0 0 0 0 0 0 0.0414 1.3129 0.0621 C 0 0 0 0 0 0 1.3492 1.8581 -0.0231 C 0 0 0 0 0 0 1.6750 3.1800 -0.0725 N 0 0 0 0 0 0 0.5884 3.9314 -0.0361 C 0 0 0 0 0 0 -0.6834 3.5792 0.0502 N 0 0 0 0 0 0 -2.3537 0.9390 0.1991 H 0 0 0 0 0 0 -0.9902 2.2705 0.1000 C 0 0 0 0 0 0 -2.2917 1.8792 0.1856 O 0 0 0 0 0 0 0.8145 5.2666 -0.0918 N 0 0 0 0 0 0 2.8045 2.1165 -2.6020 H 0 0 0 0 0 0 3.6856 1.0436 -3.6811 H 0 0 0 0 0 0 2.3823 0.4015 -2.6990 H 0 0 0 0 0 0 5.8077 -2.7850 -0.9006 H 0 0 0 0 0 0 5.4558 -2.5510 0.8093 H 0 0 0 0 0 0 3.9259 -3.8779 -0.3722 H 0 0 0 0 0 0 2.0042 -1.3481 -0.0055 H 0 0 0 0 0 0 -0.6562 -0.8339 0.1442 H 0 0 0 0 0 0 1.7512 5.5852 0.0879 H 0 0 0 0 0 0 0.0407 5.8647 0.1482 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03584087 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > -99.6411 > 0.000118412 > 1 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > 2_S_9_4_1_3 > 4_S_6_12_2_5 > 7_S_6_9_10_8 > ZINC03584087-586 $$$$ ZINC03589325 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.3224 0.2421 1.8165 C 0 0 0 0 0 0 2.3378 0.8117 2.6714 O 0 0 0 0 0 0 1.1032 1.0409 1.9973 C 0 0 0 0 0 0 0.0566 1.7415 2.8654 C 0 0 0 0 0 0 -0.9758 2.4339 2.3304 C 0 0 0 0 0 0 -1.9368 3.0616 3.1059 N 0 0 0 0 0 0 -1.8594 3.0194 4.5066 C 0 0 0 0 0 0 -2.6789 3.5793 5.2209 O 0 0 0 0 0 0 -0.8231 2.3319 5.0543 N 0 0 0 0 0 0 -0.8487 2.3555 6.0674 H 0 0 0 0 0 0 0.1208 1.7019 4.3227 C 0 0 0 0 0 0 1.1880 0.9579 5.9511 H 0 0 0 0 0 0 -3.1019 3.7863 2.4776 C 0 0 1 0 0 0 -3.9804 3.5841 3.0979 H 0 0 0 0 0 0 -2.7999 5.2818 2.3082 C 0 0 0 0 0 0 -2.9053 5.4721 0.8037 C 0 0 0 0 0 0 -3.7995 4.3096 0.3807 C 0 0 2 0 0 0 -4.8371 4.5255 0.6463 H 0 0 0 0 0 0 -3.2918 3.2667 1.2002 O 0 0 0 0 0 0 -3.6806 3.9363 -1.1039 C 0 0 0 0 0 0 -4.7277 3.0502 -1.4364 O 0 0 0 0 0 0 3.5543 0.9041 0.9806 H 0 0 0 0 0 0 2.9949 -0.7192 1.4173 H 0 0 0 0 0 0 4.2451 0.0753 2.3731 H 0 0 0 0 0 0 1.2797 1.6543 1.1114 H 0 0 0 0 0 0 0.6870 0.0925 1.6530 H 0 0 0 0 0 0 -1.0531 2.4866 1.2531 H 0 0 0 0 0 0 -3.5631 5.8526 2.8391 H 0 0 0 0 0 0 -1.8198 5.5531 2.7013 H 0 0 0 0 0 0 -1.9194 5.3745 0.3475 H 0 0 0 0 0 0 -3.3149 6.4437 0.5250 H 0 0 0 0 0 0 -3.7801 4.8287 -1.7238 H 0 0 0 0 0 0 -2.7116 3.4877 -1.3263 H 0 0 0 0 0 0 -4.6987 2.8628 -2.3634 H 0 0 0 0 0 0 1.1140 1.0489 4.9496 N 0 3 0 0 0 0 1.8677 0.7161 4.3454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 35 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03589325 > 13_R_19_6_15_14 > 17_S_19_20_16_18 > 2.41497 > 0.000116396 > 1 > 13_R_19_6_15_14 > 17_S_19_20_16_18 > 13_R_19_6_15_14 > 17_S_19_20_16_18 > ZINC03589325-587 $$$$ ZINC03590174 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.8530 -0.8493 3.0717 C 0 0 0 0 0 0 -3.2604 -0.0061 4.0190 N 0 0 0 0 0 0 -2.9116 1.2830 3.9466 C 0 0 0 0 0 0 -2.1209 1.7204 2.8722 C 0 0 0 0 0 0 -1.5130 2.9190 2.3697 C 0 0 0 0 0 0 -0.8455 2.6982 1.2596 N 0 0 0 0 0 0 -1.0091 1.3731 0.9872 N 0 0 0 0 0 0 -1.7697 0.7175 1.9456 C 0 0 0 0 0 0 -2.1061 -0.5957 2.0017 N 0 0 0 0 0 0 -0.3853 0.8176 -0.1985 C 0 0 0 0 0 0 -0.8439 1.5287 -1.3049 O 0 0 0 0 0 0 -0.1933 1.1640 -2.5115 C 0 0 0 0 0 0 -0.7542 2.0680 -3.6105 C 0 0 0 0 0 0 -0.2995 3.3765 -3.3509 O 0 0 0 0 0 0 -1.6616 4.1516 3.0626 C 0 0 0 0 0 0 -1.8132 5.1261 3.6675 N 0 0 0 0 0 0 -3.3579 2.0592 4.9365 N 0 0 0 0 0 0 -3.1682 -1.8754 3.1913 H 0 0 0 0 0 0 -0.6559 -0.2375 -0.2792 H 0 0 0 0 0 0 0.6961 0.9090 -0.0847 H 0 0 0 0 0 0 0.8900 1.2753 -2.4333 H 0 0 0 0 0 0 -0.4041 0.1188 -2.7434 H 0 0 0 0 0 0 -0.3995 1.7528 -4.5925 H 0 0 0 0 0 0 -1.8446 2.0391 -3.6255 H 0 0 0 0 0 0 -0.5031 3.5554 -2.4411 H 0 0 0 0 0 0 -3.1837 3.0526 4.9921 H 0 0 0 0 0 0 -3.9329 1.6537 5.6600 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 15 16 3 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03590174 > -96.9761 > 0.000130636 > 1 > ZINC03590174-588 $$$$ ZINC03590177 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.1860 -3.7562 -1.0687 C 0 0 0 0 0 0 -2.6799 -2.4200 -1.6077 C 0 0 0 0 0 0 -2.9980 -2.3302 -2.7901 O 0 0 0 0 0 0 -2.6814 -1.3985 -0.7346 N 0 0 0 0 0 0 -3.1925 -0.0890 -0.9249 C 0 0 0 0 0 0 -2.7935 1.0235 -0.1040 C 0 0 0 0 0 0 -1.9056 1.3521 0.9343 C 0 0 0 0 0 0 -1.9088 2.5870 1.4465 N 0 0 0 0 0 0 -2.7469 3.4949 0.9482 C 0 0 0 0 0 0 -3.6236 3.3609 -0.0411 N 0 0 0 0 0 0 -3.6115 2.0951 -0.5326 C 0 0 0 0 0 0 -4.3956 1.5597 -1.5457 N 0 0 0 0 0 0 -4.1286 0.2461 -1.7836 N 0 0 0 0 0 0 -5.4260 2.2195 -2.3327 C 0 0 0 0 0 0 -6.6072 1.4761 -2.2683 O 0 0 0 0 0 0 -7.2919 1.5364 -1.0223 C 0 0 0 0 0 0 -7.7693 0.1176 -0.7028 C 0 0 0 0 0 0 -6.6398 -0.6457 -0.3381 O 0 0 0 0 0 0 -1.0235 0.5057 1.4713 N 0 0 0 0 0 0 -1.1393 -3.6890 -0.7730 H 0 0 0 0 0 0 -2.7795 -4.0663 -0.2086 H 0 0 0 0 0 0 -2.2737 -4.5277 -1.8346 H 0 0 0 0 0 0 -2.3236 -1.5997 0.1852 H 0 0 0 0 0 0 -2.6988 4.4741 1.4015 H 0 0 0 0 0 0 -5.5721 3.2390 -1.9692 H 0 0 0 0 0 0 -5.0835 2.2603 -3.3669 H 0 0 0 0 0 0 -6.6825 1.9259 -0.2041 H 0 0 0 0 0 0 -8.1430 2.2095 -1.1305 H 0 0 0 0 0 0 -8.4745 0.1265 0.1289 H 0 0 0 0 0 0 -8.2732 -0.3309 -1.5602 H 0 0 0 0 0 0 -6.0057 -0.5453 -1.0445 H 0 0 0 0 0 0 -0.5761 -0.1459 0.8476 H 0 0 0 0 0 0 -0.3885 0.9478 2.1202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03590177 > -84.085 > 0.000104527 > 1 > ZINC03590177-589 $$$$ ZINC03594904 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.3862 7.4586 0.3437 C 0 0 0 0 0 0 -3.7626 7.1020 -1.0325 C 0 0 0 0 0 0 -4.8342 7.1823 -2.1552 C 0 0 1 0 0 0 -4.3070 7.2481 -3.1077 H 0 0 0 0 0 0 -5.5496 5.8232 -2.1317 C 0 0 0 0 0 0 -4.6387 4.8573 -1.3630 C 0 0 0 0 0 0 -3.3100 5.5981 -1.0989 C 0 0 1 0 0 0 -2.3630 5.3248 -2.3012 C 0 0 0 0 0 0 -2.6253 5.0996 0.2122 C 0 0 0 0 0 0 -2.1170 3.7372 0.1528 N 0 0 0 0 0 0 -0.8250 3.2953 -0.0564 C 0 0 0 0 0 0 -0.9411 1.9445 -0.0047 C 0 0 0 0 0 0 0.2938 1.1429 -0.2075 C 0 0 0 0 0 0 0.3466 -0.0845 -0.1874 O 0 0 0 0 0 0 1.3836 1.9111 -0.4223 N 0 0 0 0 0 0 2.2486 1.4197 -0.5677 H 0 0 0 0 0 0 1.3647 3.3262 -0.4503 C 0 0 0 0 0 0 0.2993 4.0653 -0.2733 N 0 0 0 0 0 0 -2.2629 1.5892 0.2393 N 0 0 0 0 0 0 -2.9613 2.6829 0.3369 N 0 0 0 0 0 0 -5.8002 8.3847 -2.1203 C 0 0 0 0 0 0 -6.5812 8.4000 -3.2987 O 0 0 0 0 0 0 -2.6066 8.0953 -1.2886 C 0 0 0 0 0 0 -3.6546 7.4003 1.1494 H 0 0 0 0 0 0 -4.7620 8.4811 0.3662 H 0 0 0 0 0 0 -5.2177 6.8024 0.6020 H 0 0 0 0 0 0 -5.7373 5.4759 -3.1484 H 0 0 0 0 0 0 -6.5189 5.8938 -1.6370 H 0 0 0 0 0 0 -4.4990 3.9180 -1.9003 H 0 0 0 0 0 0 -5.1229 4.5985 -0.4204 H 0 0 0 0 0 0 -2.1980 4.2575 -2.4501 H 0 0 0 0 0 0 -2.7535 5.7014 -3.2450 H 0 0 0 0 0 0 -1.3814 5.7732 -2.1474 H 0 0 0 0 0 0 -3.3101 5.1459 1.0588 H 0 0 0 0 0 0 -1.7898 5.7526 0.4644 H 0 0 0 0 0 0 2.3470 3.7630 -0.6376 H 0 0 0 0 0 0 -6.4636 8.3367 -1.2559 H 0 0 0 0 0 0 -5.2438 9.3204 -2.0553 H 0 0 0 0 0 0 -7.1810 9.1302 -3.2622 H 0 0 0 0 0 0 -2.1915 8.0000 -2.2920 H 0 0 0 0 0 0 -2.9408 9.1280 -1.1879 H 0 0 0 0 0 0 -1.7910 7.9488 -0.5804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03594904 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > 34.07 > 0.000129017 > 1 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > ZINC03594904-590 $$$$ ZINC03594904 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.3709 7.5017 0.3358 C 0 0 0 0 0 0 -3.7636 7.1205 -1.0410 C 0 0 0 0 0 0 -4.8509 7.1732 -2.1503 C 0 0 1 0 0 0 -4.3372 7.2253 -3.1111 H 0 0 0 0 0 0 -5.5569 5.8100 -2.0928 C 0 0 0 0 0 0 -4.6325 4.8652 -1.3144 C 0 0 0 0 0 0 -3.3041 5.6176 -1.0845 C 0 0 1 0 0 0 -2.3748 5.3249 -2.2964 C 0 0 0 0 0 0 -2.6006 5.1462 0.2258 C 0 0 0 0 0 0 -2.1125 3.7767 0.1912 N 0 0 0 0 0 0 -0.8524 3.2920 -0.0755 C 0 0 0 0 0 0 -0.9455 1.9538 0.0373 C 0 0 0 0 0 0 0.2871 1.1326 -0.2071 C 0 0 0 0 0 0 0.2438 -0.0927 -0.1118 O 0 0 0 0 0 0 1.4632 1.8415 -0.5436 N 0 0 0 0 0 0 0.3417 4.9493 -0.4939 H 0 0 0 0 0 0 1.4412 3.1475 -0.6279 C 0 0 0 0 0 0 0.3191 3.9445 -0.4054 N 0 0 0 0 0 0 -2.2561 1.6265 0.3778 N 0 0 0 0 0 0 -2.9453 2.7323 0.4701 N 0 0 0 0 0 0 -5.8252 8.3693 -2.1258 C 0 0 0 0 0 0 -6.6181 8.3550 -3.2958 O 0 0 0 0 0 0 -2.6173 8.1152 -1.3324 C 0 0 0 0 0 0 -3.6295 7.4656 1.1337 H 0 0 0 0 0 0 -4.7534 8.5221 0.3416 H 0 0 0 0 0 0 -5.1958 6.8470 0.6184 H 0 0 0 0 0 0 -5.7521 5.4417 -3.1008 H 0 0 0 0 0 0 -6.5222 5.8839 -1.5908 H 0 0 0 0 0 0 -4.4966 3.9143 -1.8322 H 0 0 0 0 0 0 -5.1047 4.6261 -0.3605 H 0 0 0 0 0 0 -2.2034 4.2560 -2.4271 H 0 0 0 0 0 0 -2.7892 5.6740 -3.2410 H 0 0 0 0 0 0 -1.3961 5.7888 -2.1782 H 0 0 0 0 0 0 -3.2714 5.2197 1.0819 H 0 0 0 0 0 0 -1.7543 5.7948 0.4499 H 0 0 0 0 0 0 2.3414 3.7071 -0.8894 H 0 0 0 0 0 0 -6.4790 8.3326 -1.2535 H 0 0 0 0 0 0 -5.2759 9.3106 -2.0852 H 0 0 0 0 0 0 -7.2257 9.0792 -3.2675 H 0 0 0 0 0 0 -2.2140 8.0022 -2.3388 H 0 0 0 0 0 0 -2.9593 9.1473 -1.2517 H 0 0 0 0 0 0 -1.7931 7.9934 -0.6297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03594904 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > 44.8863 > 9.70846e-05 > 1 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > ZINC03594904-591 $$$$ ZINC03594904 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.3595 7.4828 0.2840 C 0 0 0 0 0 0 -3.7701 7.0964 -1.0992 C 0 0 0 0 0 0 -4.8695 7.1520 -2.1963 C 0 0 1 0 0 0 -4.3666 7.1968 -3.1631 H 0 0 0 0 0 0 -5.5833 5.7937 -2.1246 C 0 0 0 0 0 0 -4.6519 4.8445 -1.3598 C 0 0 0 0 0 0 -3.3181 5.5916 -1.1440 C 0 0 1 0 0 0 -2.3988 5.2929 -2.3618 C 0 0 0 0 0 0 -2.6037 5.1220 0.1611 C 0 0 0 0 0 0 -2.0875 3.7630 0.1135 N 0 0 0 0 0 0 -0.7937 3.3397 -0.1220 C 0 0 0 0 0 0 -0.9372 1.9438 -0.0341 C 0 0 0 0 0 0 0.2422 1.2028 -0.2415 C 0 0 0 0 0 0 0.2368 -0.1589 -0.1834 O 0 0 0 0 0 0 1.3881 1.8676 -0.5000 N 0 0 0 0 0 0 -0.6355 -0.4760 0.0017 H 0 0 0 0 0 0 1.3773 3.2040 -0.5523 C 0 0 0 0 0 0 0.3485 4.0388 -0.3783 N 0 0 0 0 0 0 -2.2484 1.6013 0.2475 N 0 0 0 0 0 0 -2.9277 2.7078 0.3398 N 0 0 0 0 0 0 -5.8349 8.3549 -2.1645 C 0 0 0 0 0 0 -6.6476 8.3403 -3.3213 O 0 0 0 0 0 0 -2.6214 8.0840 -1.4057 C 0 0 0 0 0 0 -3.6083 7.4424 1.0726 H 0 0 0 0 0 0 -4.7353 8.5056 0.2933 H 0 0 0 0 0 0 -5.1840 6.8324 0.5770 H 0 0 0 0 0 0 -5.7985 5.4250 -3.1282 H 0 0 0 0 0 0 -6.5389 5.8755 -1.6054 H 0 0 0 0 0 0 -4.5252 3.8942 -1.8805 H 0 0 0 0 0 0 -5.1115 4.6042 -0.4001 H 0 0 0 0 0 0 -2.2472 4.2229 -2.5038 H 0 0 0 0 0 0 -2.8068 5.6612 -3.3016 H 0 0 0 0 0 0 -1.4108 5.7374 -2.2373 H 0 0 0 0 0 0 -3.2684 5.1820 1.0227 H 0 0 0 0 0 0 -1.7640 5.7829 0.3791 H 0 0 0 0 0 0 2.3292 3.6702 -0.7631 H 0 0 0 0 0 0 -6.4747 8.3286 -1.2816 H 0 0 0 0 0 0 -5.2774 9.2918 -2.1382 H 0 0 0 0 0 0 -7.2401 9.0768 -3.2918 H 0 0 0 0 0 0 -2.2304 7.9667 -2.4164 H 0 0 0 0 0 0 -2.9540 9.1186 -1.3203 H 0 0 0 0 0 0 -1.7884 7.9546 -0.7145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 21 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 17 36 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03594904 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > -1.62299 > 7.83605e-05 > 1 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > 3_R_21_2_5_4 > 7_S_9_2_6_8 > ZINC03594904-592 $$$$ ZINC03595409 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5738 1.9491 0.3789 C 0 0 0 0 0 0 3.3854 0.6331 0.5988 N 0 0 0 0 0 0 2.1385 0.4015 0.1963 C 0 0 0 0 0 0 1.3050 -0.7547 0.1499 C 0 0 0 0 0 0 0.0313 -0.6373 -0.3255 N 0 0 0 0 0 0 -0.4091 0.5768 -0.7484 C 0 0 0 0 0 0 0.3258 1.7007 -0.7310 N 0 0 0 0 0 0 1.5980 1.6282 -0.2633 C 0 0 0 0 0 0 2.5091 2.5858 -0.1426 N 0 0 0 0 0 0 -0.8687 -1.7910 -0.4108 C 0 0 0 0 0 0 -1.3888 -2.2473 0.9505 C 0 0 1 0 0 0 -1.6504 -1.2803 2.0823 C 0 0 0 0 0 0 -2.8091 -2.0376 1.4765 C 0 0 0 0 0 0 -3.8327 -1.2573 0.6528 C 0 0 0 0 0 0 -4.6889 -0.5298 1.5048 O 0 0 0 0 0 0 -3.4613 -3.1817 2.2559 C 0 0 0 0 0 0 -4.4090 -2.7095 3.2024 O 0 0 0 0 0 0 -0.7397 -3.4070 1.3408 F 0 0 0 0 0 0 1.7643 -1.9403 0.5809 N 0 0 0 0 0 0 4.5055 2.4552 0.6048 H 0 0 0 0 0 0 -1.4179 0.6702 -1.1263 H 0 0 0 0 0 0 -1.7009 -1.5703 -1.0781 H 0 0 0 0 0 0 -0.3438 -2.6176 -0.8934 H 0 0 0 0 0 0 -1.3266 -1.5707 3.0790 H 0 0 0 0 0 0 -1.6023 -0.2132 1.8767 H 0 0 0 0 0 0 -3.3445 -0.5456 -0.0111 H 0 0 0 0 0 0 -4.4135 -1.9446 0.0365 H 0 0 0 0 0 0 -4.8446 -1.0922 2.2647 H 0 0 0 0 0 0 -3.9426 -3.8693 1.5590 H 0 0 0 0 0 0 -2.6975 -3.7499 2.7887 H 0 0 0 0 0 0 -4.6909 -3.4363 3.7419 H 0 0 0 0 0 0 1.1169 -2.6798 0.8172 H 0 0 0 0 0 0 2.6574 -1.9536 1.0547 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03595409 > 11_R_18_10_13_12 > 36.6691 > 0.000167796 > 1 > 11_R_18_10_13_12 > 11_R_18_10_13_12 > ZINC03595409-593 $$$$ ZINC03595436 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.4105 0.4751 -5.0634 C 0 0 0 0 0 0 -1.9789 1.1163 -3.8104 C 0 0 0 0 0 0 -1.3874 1.0851 -2.5944 C 0 0 0 0 0 0 -1.9499 1.6842 -1.4735 N 0 0 0 0 0 0 -3.1757 2.3748 -1.6062 C 0 0 0 0 0 0 -3.6927 2.9464 -0.6506 O 0 0 0 0 0 0 -3.7648 2.3971 -2.8406 N 0 0 0 0 0 0 -3.2418 1.8202 -3.8968 C 0 0 0 0 0 0 -3.9221 1.9169 -5.0451 N 0 0 0 0 0 0 -1.2530 1.6293 -0.1703 C 0 0 2 0 0 0 -2.0053 1.6845 0.6193 H 0 0 0 0 0 0 -0.3070 2.8375 0.0271 C 0 0 0 0 0 0 1.0994 2.5797 -0.5377 C 0 0 2 0 0 0 1.0147 2.4220 -1.6135 H 0 0 0 0 0 0 1.7674 1.3429 0.1145 C 0 0 1 0 0 0 2.0451 1.5960 1.1392 H 0 0 0 0 0 0 0.7852 0.1827 0.2244 C 0 0 0 0 0 0 -0.5461 0.3032 0.0800 C 0 0 0 0 0 0 3.0476 0.9296 -0.6407 C 0 0 0 0 0 0 3.6713 -0.1853 -0.0265 O 0 0 0 0 0 0 1.9039 3.7244 -0.3361 O 0 0 0 0 0 0 -2.1012 -0.2737 -5.4520 H 0 0 0 0 0 0 -1.2412 1.2296 -5.8318 H 0 0 0 0 0 0 -0.4600 -0.0172 -4.8575 H 0 0 0 0 0 0 -0.4410 0.5730 -2.5135 H 0 0 0 0 0 0 -3.5791 1.4915 -5.8910 H 0 0 0 0 0 0 -4.7964 2.4209 -5.0315 H 0 0 0 0 0 0 -0.2186 3.0351 1.0968 H 0 0 0 0 0 0 -0.7491 3.7367 -0.4043 H 0 0 0 0 0 0 1.2113 -0.7868 0.4404 H 0 0 0 0 0 0 -1.1764 -0.5697 0.1779 H 0 0 0 0 0 0 2.8223 0.6888 -1.6803 H 0 0 0 0 0 0 3.7528 1.7625 -0.6520 H 0 0 0 0 0 0 4.5398 -0.2861 -0.3873 H 0 0 0 0 0 0 1.4370 4.4862 -0.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03595436 > 10_R_4_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > -11.5145 > 7.26529e-05 > 1 > 10_R_4_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > 10_R_4_18_12_11 > 13_R_21_15_12_14 > 15_S_13_19_17_16 > ZINC03595436-594 $$$$ ZINC03611854 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.5032 1.7778 -1.6385 C 0 0 0 0 0 0 0.8905 1.3481 -0.2156 C 0 0 0 0 0 0 -0.2641 1.4624 0.7712 C 0 0 0 0 0 0 -1.0192 0.4077 1.1565 C 0 0 0 0 0 0 -2.0553 0.5344 2.0655 N 0 0 0 0 0 0 -2.3484 1.7760 2.6464 C 0 0 0 0 0 0 -3.2483 1.9102 3.4641 O 0 0 0 0 0 0 -1.5895 2.8384 2.2682 N 0 0 0 0 0 0 -1.8757 3.6908 2.7361 H 0 0 0 0 0 0 -0.5804 2.7481 1.3761 C 0 0 0 0 0 0 -0.0622 4.7482 1.4689 H 0 0 0 0 0 0 -2.8894 -0.6525 2.4927 C 0 0 2 0 0 0 -3.9319 -0.3207 2.4868 H 0 0 0 0 0 0 -2.4524 -1.2360 3.8510 C 0 0 1 0 0 0 -3.1921 -0.9702 4.6081 H 0 0 0 0 0 0 -2.3633 -2.7328 3.5603 C 0 0 2 0 0 0 -1.3186 -3.0249 3.4390 H 0 0 0 0 0 0 -3.0938 -2.8780 2.2162 C 0 0 1 0 0 0 -4.1750 -2.8987 2.3734 H 0 0 0 0 0 0 -2.7278 -1.6693 1.5624 O 0 0 0 0 0 0 -2.6418 -4.0851 1.3809 C 0 0 0 0 0 0 -3.4956 -4.2247 0.2620 O 0 0 0 0 0 0 -2.9599 -3.4963 4.5928 O 0 0 0 0 0 0 -1.2553 -0.7720 4.2279 F 0 0 0 0 0 0 0.1925 2.8209 -1.6932 H 0 0 0 0 0 0 1.3434 1.6498 -2.3232 H 0 0 0 0 0 0 -0.3167 1.1682 -2.0230 H 0 0 0 0 0 0 1.2192 0.3073 -0.2418 H 0 0 0 0 0 0 1.7555 1.9101 0.1379 H 0 0 0 0 0 0 -0.8003 -0.5637 0.7344 H 0 0 0 0 0 0 -1.6047 -3.9830 1.0597 H 0 0 0 0 0 0 -2.7112 -4.9932 1.9822 H 0 0 0 0 0 0 -3.2984 -5.0372 -0.1812 H 0 0 0 0 0 0 -2.4163 -3.4556 5.3680 H 0 0 0 0 0 0 0.1240 3.8481 1.0516 N 0 3 0 0 0 0 0.8492 3.7714 0.3509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 35 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03611854 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 24.3516 > 7.41444e-05 > 1 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03611854-595 $$$$ ZINC03611855 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.7337 2.2514 0.8530 C 0 0 0 0 0 0 0.7864 1.3896 0.4367 C 0 0 0 0 0 0 -0.6291 1.6711 0.2111 C 0 0 0 0 0 0 -1.5491 0.6893 0.3646 C 0 0 0 0 0 0 -2.8886 0.8644 0.0642 N 0 0 0 0 0 0 -3.3556 2.0923 -0.4199 C 0 0 0 0 0 0 -4.5374 2.2801 -0.6747 O 0 0 0 0 0 0 -2.4399 3.0782 -0.6044 N 0 0 0 0 0 0 -2.8643 3.9177 -0.9815 H 0 0 0 0 0 0 -1.1246 2.9309 -0.3381 C 0 0 0 0 0 0 -0.6158 4.8430 -0.9481 H 0 0 0 0 0 0 -3.9032 -0.2374 0.2737 C 0 0 2 0 0 0 -4.5423 -0.2474 -0.6142 H 0 0 0 0 0 0 -4.6992 -0.0800 1.5844 C 0 0 1 0 0 0 -5.7155 0.2399 1.3482 H 0 0 0 0 0 0 -4.6087 -1.4740 2.2016 C 0 0 2 0 0 0 -3.8669 -1.4768 3.0023 H 0 0 0 0 0 0 -4.1090 -2.3456 1.0390 C 0 0 1 0 0 0 -4.9397 -2.6107 0.3803 H 0 0 0 0 0 0 -3.2329 -1.4488 0.3678 O 0 0 0 0 0 0 -3.3407 -3.6008 1.4785 C 0 0 0 0 0 0 -3.0855 -4.4122 0.3485 O 0 0 0 0 0 0 -5.8622 -1.8989 2.7048 O 0 0 0 0 0 0 -4.1374 0.8184 2.4013 F 0 0 0 0 0 0 2.7575 1.9121 0.9549 H 0 0 0 0 0 0 1.5424 3.2781 1.1254 H 0 0 0 0 0 0 1.1171 0.3792 0.2295 H 0 0 0 0 0 0 -1.2216 -0.2634 0.7584 H 0 0 0 0 0 0 -2.4083 -3.3429 1.9819 H 0 0 0 0 0 0 -3.9467 -4.1728 2.1833 H 0 0 0 0 0 0 -2.7326 -5.2424 0.6342 H 0 0 0 0 0 0 -6.0758 -1.3974 3.4800 H 0 0 0 0 0 0 -0.2908 3.9522 -0.6026 N 0 3 0 0 0 0 0.7027 3.7913 -0.4991 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 33 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03611855 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 36.0057 > 0.000118226 > 1 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > 12_S_20_5_14_13 > 14_R_24_12_16_15 > 16_S_23_14_18_17 > 18_S_20_16_21_19 > ZINC03611855-596 $$$$ ZINC03617402 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.2277 5.5738 -5.4594 C 0 0 0 0 0 0 -1.2556 5.6103 -4.4257 O 0 0 0 0 0 0 -1.2984 4.6532 -3.4272 C 0 0 0 0 0 0 -2.3105 3.6666 -3.3602 C 0 0 0 0 0 0 -2.3148 2.7243 -2.3220 C 0 0 0 0 0 0 -1.3078 2.7477 -1.3408 C 0 0 0 0 0 0 -0.2760 3.7195 -1.3941 C 0 0 0 0 0 0 -0.2747 4.6834 -2.4412 C 0 0 0 0 0 0 0.6839 5.6355 -2.5258 N 0 0 0 0 0 0 1.6653 5.6784 -1.6133 C 0 0 0 0 0 0 1.7520 4.7694 -0.5515 C 0 0 0 0 0 0 0.7684 3.7742 -0.4399 C 0 0 0 0 0 0 -1.4323 1.5417 -0.0163 S 0 0 0 0 0 0 -0.1276 0.8947 0.1730 O 0 0 0 0 0 0 -2.6480 0.7390 -0.2133 O 0 0 0 0 0 0 -1.7140 2.5291 1.3473 N 0 0 2 0 0 0 -2.9954 3.2161 1.4455 C 0 0 0 0 0 0 -2.7632 4.5244 2.2034 C 0 0 0 0 0 0 -1.6843 5.1970 1.5754 O 0 0 0 0 0 0 -2.0260 6.3771 -6.1680 H 0 0 0 0 0 0 -2.1907 4.6332 -6.0105 H 0 0 0 0 0 0 -3.2338 5.7275 -5.0672 H 0 0 0 0 0 0 -3.1012 3.6142 -4.0922 H 0 0 0 0 0 0 -3.0971 1.9786 -2.2729 H 0 0 0 0 0 0 2.4033 6.4581 -1.7356 H 0 0 0 0 0 0 2.5637 4.8340 0.1593 H 0 0 0 0 0 0 0.8503 3.0751 0.3763 H 0 0 0 0 0 0 -0.9791 3.2354 1.4134 H 0 0 0 0 0 0 -3.3830 3.4259 0.4472 H 0 0 0 0 0 0 -3.7215 2.5749 1.9469 H 0 0 0 0 0 0 -3.6604 5.1454 2.1814 H 0 0 0 0 0 0 -2.5212 4.3328 3.2504 H 0 0 0 0 0 0 -1.5940 6.0587 1.9585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03617402 > -52.9765 > 6.94794e-05 > 1 > 16_S_13_17_28 > 16_S_13_17_28 > ZINC03617402-597 $$$$ ZINC03617661 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6966 0.3742 0.7351 C 0 0 0 0 0 0 -0.7815 0.0946 -0.4572 C 0 0 0 0 0 0 -1.3237 0.7411 -1.5966 O 0 0 0 0 0 0 -0.5597 0.5428 -2.7459 C 0 0 0 0 0 0 -1.1807 1.2500 -3.8505 N 0 0 0 0 0 0 -2.4570 1.8055 -3.8561 C 0 0 0 0 0 0 -2.6883 2.3911 -5.0745 C 0 0 0 0 0 0 -1.5241 2.1799 -5.8837 C 0 0 0 0 0 0 -0.5931 1.4626 -5.0923 C 0 0 0 0 0 0 0.6462 1.0509 -5.4686 N 0 0 0 0 0 0 0.9106 1.4097 -6.7227 C 0 0 0 0 0 0 0.1403 2.0798 -7.5781 N 0 0 0 0 0 0 -1.0766 2.4808 -7.1862 C 0 0 0 0 0 0 -1.7920 3.1579 -8.0831 N 0 0 0 0 0 0 -3.8993 3.0799 -5.5593 C 0 0 0 0 0 0 -4.2885 3.0352 -6.7190 O 0 0 0 0 0 0 -4.5130 3.8119 -4.6449 N 0 0 0 0 0 0 -2.7028 -0.0029 0.5518 H 0 0 0 0 0 0 -1.3184 -0.1047 1.6384 H 0 0 0 0 0 0 -1.7693 1.4446 0.9285 H 0 0 0 0 0 0 -0.7097 -0.9808 -0.6284 H 0 0 0 0 0 0 0.2237 0.4662 -0.2514 H 0 0 0 0 0 0 0.4517 0.9351 -2.6177 H 0 0 0 0 0 0 -0.5038 -0.5150 -3.0095 H 0 0 0 0 0 0 -3.0961 1.7274 -2.9878 H 0 0 0 0 0 0 1.8800 1.1171 -7.0986 H 0 0 0 0 0 0 -2.7924 3.2159 -7.8993 H 0 0 0 0 0 0 -1.5189 3.0817 -9.0487 H 0 0 0 0 0 0 -4.1287 3.8887 -3.7193 H 0 0 0 0 0 0 -5.3286 4.3299 -4.9284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03617661 > -141.331 > 0.000116825 > 1 > ZINC03617661-598 $$$$ ZINC03621306 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 -1.3196 3.6638 -1.1282 C 0 0 0 0 0 0 -1.1685 2.1372 -1.2265 C 0 0 0 0 0 0 -0.7328 1.6949 -2.6311 C 0 0 0 0 0 0 0.0603 1.5245 -0.0010 S 0 0 0 0 0 0 0.1585 0.0681 -0.1700 O 0 0 0 0 0 0 1.2606 2.3632 -0.1343 O 0 0 0 0 0 0 -0.6753 1.8623 1.5979 C 0 0 0 0 0 0 -0.3418 3.0422 2.2906 C 0 0 0 0 0 0 -0.9529 3.3220 3.5301 C 0 0 0 0 0 0 -1.9124 2.4313 4.0721 C 0 0 0 0 0 0 -2.2307 1.2472 3.3676 C 0 0 0 0 0 0 -1.6195 0.9642 2.1291 C 0 0 0 0 0 0 -2.5626 2.7020 5.4006 C 0 0 0 0 0 0 -2.9708 1.7845 6.1091 O 0 0 0 0 0 0 -2.7195 3.9892 5.7174 N 0 0 0 0 0 0 -3.3368 4.4975 6.9303 C 0 0 0 0 0 0 -2.6499 5.8119 7.3218 C 0 0 0 0 0 0 -2.5355 6.6432 6.1774 O 0 0 0 0 0 0 -0.3692 4.1657 -1.3156 H 0 0 0 0 0 0 -2.0416 4.0369 -1.8546 H 0 0 0 0 0 0 -1.6633 3.9676 -0.1396 H 0 0 0 0 0 0 -2.1112 1.6521 -0.9765 H 0 0 0 0 0 0 -0.6481 0.6089 -2.6891 H 0 0 0 0 0 0 -1.4450 2.0136 -3.3920 H 0 0 0 0 0 0 0.2436 2.1097 -2.8854 H 0 0 0 0 0 0 0.3886 3.7189 1.8701 H 0 0 0 0 0 0 -0.6702 4.2196 4.0612 H 0 0 0 0 0 0 -2.9468 0.5510 3.7832 H 0 0 0 0 0 0 -1.8605 0.0602 1.5880 H 0 0 0 0 0 0 -2.3981 4.7043 5.0806 H 0 0 0 0 0 0 -4.3963 4.6653 6.7331 H 0 0 0 0 0 0 -3.2729 3.7776 7.7489 H 0 0 0 0 0 0 -3.2184 6.3209 8.1018 H 0 0 0 0 0 0 -1.6540 5.6158 7.7231 H 0 0 0 0 0 0 -2.1835 7.4811 6.4438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 M END > ZINC03621306 > -19.6708 > 5.78694e-05 > 1 > ZINC03621306-599 $$$$ ZINC03623542 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.7208 4.3346 -0.2904 C 0 0 0 0 0 0 0.7222 3.4715 0.2315 O 0 0 0 0 0 0 0.9239 2.1087 0.1588 C 0 0 0 0 0 0 2.0756 1.5175 -0.4200 C 0 0 0 0 0 0 2.2176 0.1188 -0.4616 C 0 0 0 0 0 0 1.2120 -0.7020 0.0801 C 0 0 0 0 0 0 0.0595 -0.1276 0.6476 C 0 0 0 0 0 0 -0.0901 1.2810 0.6971 C 0 0 0 0 0 0 -1.1884 1.9112 1.2452 O 0 0 0 0 0 0 -2.1828 1.1158 1.8725 C 0 0 0 0 0 0 1.3372 -2.1627 0.0155 C 0 0 0 0 0 0 2.2544 -2.8710 0.7142 C 0 0 0 0 0 0 2.3596 -4.3824 0.5375 C 0 0 0 0 0 0 1.4493 -4.9915 -0.5312 C 0 0 0 0 0 0 1.5155 -6.1847 -0.8058 O 0 0 0 0 0 0 0.5849 -4.1776 -1.1540 N 0 0 0 0 0 0 0.4979 -2.7978 -0.8901 N 0 0 0 0 0 0 3.2440 -2.2611 1.7002 C 0 0 0 0 0 0 3.2301 -2.9602 2.9292 O 0 0 0 0 0 0 2.6717 4.2038 0.2277 H 0 0 0 0 0 0 1.8647 4.1773 -1.3601 H 0 0 0 0 0 0 1.4091 5.3694 -0.1493 H 0 0 0 0 0 0 2.8656 2.1176 -0.8434 H 0 0 0 0 0 0 3.0949 -0.3220 -0.9129 H 0 0 0 0 0 0 -0.6931 -0.7896 1.0474 H 0 0 0 0 0 0 -2.9526 1.7661 2.2878 H 0 0 0 0 0 0 -2.6666 0.4471 1.1595 H 0 0 0 0 0 0 -1.7672 0.5312 2.6945 H 0 0 0 0 0 0 2.1309 -4.8669 1.4866 H 0 0 0 0 0 0 3.3903 -4.6367 0.2925 H 0 0 0 0 0 0 -0.0368 -4.5447 -1.8599 H 0 0 0 0 0 0 -0.1325 -2.2432 -1.4538 H 0 0 0 0 0 0 4.2454 -2.3108 1.2712 H 0 0 0 0 0 0 3.0280 -1.2107 1.8956 H 0 0 0 0 0 0 3.8299 -2.5425 3.5291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03623542 > 11.5853 > 8.18008e-05 > 1 > ZINC03623542-600 $$$$ ZINC03624117 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.3555 -0.0202 1.6134 C 0 0 0 0 0 0 -1.5771 0.2628 1.3914 S 0 0 0 0 0 0 -0.8350 -0.9425 1.7688 O 0 0 0 0 0 0 -1.2341 1.5615 1.9922 O 0 0 0 0 0 0 -1.4149 0.4565 -0.3118 N 0 0 1 0 0 0 -0.7058 1.6403 -0.8325 C 0 0 0 0 0 0 0.7988 1.6178 -0.4646 C 0 0 0 0 0 0 1.2206 2.9266 0.1474 C 0 0 0 0 0 0 0.8795 4.2614 1.6580 H 0 0 0 0 0 0 2.1579 3.6888 -0.4594 N 0 0 0 0 0 0 2.4465 4.8867 0.1943 O 0 0 0 0 0 0 -1.4649 -0.7316 -1.1838 C 0 0 0 0 0 0 -0.1003 -1.2712 -1.4703 C 0 0 0 0 0 0 0.7452 -2.1085 -0.7977 C 0 0 0 0 0 0 1.9126 -2.2318 -1.6009 C 0 0 0 0 0 0 1.6961 -1.4553 -2.7033 C 0 0 0 0 0 0 0.4810 -0.8451 -2.6280 O 0 0 0 0 0 0 -3.6436 -0.9509 1.1297 H 0 0 0 0 0 0 -3.5603 -0.0999 2.6804 H 0 0 0 0 0 0 -3.9165 0.8138 1.1973 H 0 0 0 0 0 0 -0.8304 1.7004 -1.9146 H 0 0 0 0 0 0 -1.1859 2.5333 -0.4320 H 0 0 0 0 0 0 1.0309 0.8201 0.2433 H 0 0 0 0 0 0 1.3957 1.4053 -1.3530 H 0 0 0 0 0 0 2.5823 3.6257 -1.3821 H 0 0 0 0 0 0 3.2853 4.7370 0.6156 H 0 0 0 0 0 0 -2.0701 -1.5056 -0.7098 H 0 0 0 0 0 0 -1.9715 -0.4785 -2.1160 H 0 0 0 0 0 0 0.5415 -2.5831 0.1530 H 0 0 0 0 0 0 2.7929 -2.8280 -1.4037 H 0 0 0 0 0 0 2.2716 -1.2426 -3.5941 H 0 0 0 0 0 0 0.6607 3.3392 1.3009 N 0 3 0 0 0 0 -0.0610 2.7676 1.7653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 10 1 0 0 0 8 32 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03624117 > -35.9403 > 9.09635e-05 > 1 > 5_S_2_12_6 > 5_S_2_12_6 > ZINC03624117-601 $$$$ ZINC03626782 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.4777 -0.5947 1.8157 C 0 0 0 0 0 0 2.4262 -0.1241 0.9858 O 0 0 0 0 0 0 2.0126 1.1613 1.3079 C 0 0 2 0 0 0 1.6802 1.2150 2.3477 H 0 0 0 0 0 0 0.8917 1.5689 0.3356 C 0 0 2 0 0 0 0.8901 0.8996 -0.5270 H 0 0 0 0 0 0 1.2974 2.9796 -0.1036 C 0 0 2 0 0 0 1.6568 2.9653 -1.1339 H 0 0 0 0 0 0 2.4226 3.3551 0.8617 C 0 0 1 0 0 0 2.0018 3.7433 1.7919 H 0 0 0 0 0 0 3.0203 2.0984 1.1298 O 0 0 0 0 0 0 3.4326 4.3544 0.2698 C 0 0 0 0 0 0 4.4043 4.8192 1.2630 N 0 0 0 0 0 0 4.0822 5.9320 2.0276 C 0 0 0 0 0 0 4.7885 6.3031 3.1077 C 0 0 0 0 0 0 5.9493 5.5061 3.4987 C 0 0 0 0 0 0 6.5961 5.7815 4.5062 O 0 0 0 0 0 0 6.2963 4.4301 2.6723 N 0 0 0 0 0 0 5.5767 4.1295 1.6285 C 0 0 0 0 0 0 6.0307 2.7824 0.4775 S 0 0 0 0 0 0 7.5281 2.1286 1.2631 C 0 0 0 0 0 0 0.1744 3.8239 0.0304 O 0 0 0 0 0 0 -0.3915 1.5739 0.9584 O 0 0 0 0 0 0 3.7383 -1.6142 1.5317 H 0 0 0 0 0 0 4.3747 0.0178 1.7109 H 0 0 0 0 0 0 3.1831 -0.6042 2.8658 H 0 0 0 0 0 0 3.9206 3.9354 -0.6093 H 0 0 0 0 0 0 2.8812 5.2171 -0.1062 H 0 0 0 0 0 0 3.2157 6.4845 1.6945 H 0 0 0 0 0 0 4.5088 7.1727 3.6837 H 0 0 0 0 0 0 7.9248 1.2956 0.6840 H 0 0 0 0 0 0 8.2930 2.9027 1.3277 H 0 0 0 0 0 0 7.3048 1.7767 2.2705 H 0 0 0 0 0 0 -0.4510 3.2542 0.4824 H 0 0 0 0 0 0 -0.5974 0.6764 1.1829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03626782 > 3_S_11_2_5_4 > 5_S_23_3_7_6 > 7_S_22_5_9_8 > 9_S_11_7_12_10 > 18.3607 > 5.61767e-05 > 1 > 3_S_11_2_5_4 > 5_S_23_3_7_6 > 7_S_22_5_9_8 > 9_S_11_7_12_10 > 3_S_11_2_5_4 > 5_S_23_3_7_6 > 7_S_22_5_9_8 > 9_S_11_7_12_10 > ZINC03626782-602 $$$$ ZINC03633245 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.1894 4.5858 7.5043 C 0 0 0 0 0 0 -3.7220 4.0620 6.1822 C 0 0 0 0 0 0 -4.5947 3.1921 6.1278 O 0 0 0 0 0 0 -3.1408 4.6424 5.1160 O 0 0 0 0 0 0 -3.6594 4.1370 3.8865 N 0 0 0 0 0 0 -2.7111 3.6218 3.0864 C 0 0 0 0 0 0 -2.9095 2.3540 2.4991 C 0 0 0 0 0 0 -1.9258 1.8053 1.6517 C 0 0 0 0 0 0 -0.7463 2.5286 1.3912 C 0 0 0 0 0 0 -0.5422 3.7972 1.9672 C 0 0 0 0 0 0 -1.5270 4.3433 2.8147 C 0 0 0 0 0 0 0.4853 1.8339 0.2896 S 0 0 0 0 0 0 0.7727 0.4613 0.7261 O 0 0 0 0 0 0 1.5627 2.8143 0.0911 O 0 0 0 0 0 0 -0.3592 1.7105 -1.1906 N 0 0 2 0 0 0 -0.7406 2.9366 -1.8795 C 0 0 0 0 0 0 -2.0021 2.6411 -2.6922 C 0 0 0 0 0 0 -2.9676 2.0906 -1.8107 O 0 0 0 0 0 0 -3.3559 5.6601 7.5767 H 0 0 0 0 0 0 -3.6950 4.0969 8.3366 H 0 0 0 0 0 0 -2.1202 4.3908 7.5818 H 0 0 0 0 0 0 -4.3896 3.4869 4.1694 H 0 0 0 0 0 0 -3.8120 1.7923 2.6928 H 0 0 0 0 0 0 -2.0667 0.8351 1.1987 H 0 0 0 0 0 0 0.3650 4.3441 1.7553 H 0 0 0 0 0 0 -1.3726 5.3184 3.2543 H 0 0 0 0 0 0 -1.1848 1.1212 -1.0736 H 0 0 0 0 0 0 -0.9354 3.7284 -1.1547 H 0 0 0 0 0 0 0.0823 3.2725 -2.5121 H 0 0 0 0 0 0 -2.3868 3.5548 -3.1483 H 0 0 0 0 0 0 -1.7901 1.9363 -3.4985 H 0 0 0 0 0 0 -3.7712 1.9521 -2.2926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03633245 > -34.3334 > 0.000118414 > 1 > 15_S_12_16_27 > 15_S_12_16_27 > ZINC03633245-603 $$$$ ZINC03646864 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9354 3.2430 -2.8761 C 0 0 0 0 0 0 -1.0609 2.4006 -3.4285 N 0 0 0 0 0 0 -0.4137 1.5816 -2.5990 C 0 0 0 0 0 0 -0.6503 1.6187 -1.2266 C 0 0 0 0 0 0 -1.5778 2.5359 -0.7526 C 0 0 0 0 0 0 -2.2352 3.3604 -1.5816 N 0 0 0 0 0 0 -1.6390 2.3837 0.6392 N 0 0 0 0 0 0 -0.7670 1.2854 1.1267 C 0 0 0 0 0 0 -0.0379 0.7770 -0.1337 C 0 0 0 0 0 0 -2.6293 3.1045 1.4766 C 0 0 2 0 0 0 -3.6072 2.7744 1.1203 H 0 0 0 0 0 0 -2.4069 4.6217 1.3831 C 0 0 2 0 0 0 -1.4597 4.8573 0.8941 H 0 0 0 0 0 0 -2.3591 5.0366 2.8468 C 0 0 0 0 0 0 -2.9237 3.8261 3.5900 C 0 0 1 0 0 0 -4.0150 3.8464 3.5456 H 0 0 0 0 0 0 -2.4214 2.7543 2.8065 O 0 0 0 0 0 0 -2.4294 3.7072 5.0389 C 0 0 0 0 0 0 -3.2610 2.8214 5.7612 O 0 0 0 0 0 0 -3.4668 5.2561 0.7061 O 0 0 0 0 0 0 0.4581 0.7374 -3.1477 N 0 0 0 0 0 0 -2.4586 3.9039 -3.5508 H 0 0 0 0 0 0 -1.3784 0.5041 1.5797 H 0 0 0 0 0 0 -0.0701 1.6561 1.8790 H 0 0 0 0 0 0 -0.2214 -0.2832 -0.3105 H 0 0 0 0 0 0 1.0371 0.9512 -0.0786 H 0 0 0 0 0 0 -2.9092 5.9541 3.0583 H 0 0 0 0 0 0 -1.3206 5.1965 3.1383 H 0 0 0 0 0 0 -1.3920 3.3712 5.0694 H 0 0 0 0 0 0 -2.4715 4.6806 5.5296 H 0 0 0 0 0 0 -2.8860 2.6766 6.6161 H 0 0 0 0 0 0 -3.4505 4.9278 -0.1866 H 0 0 0 0 0 0 0.9061 0.0157 -2.6088 H 0 0 0 0 0 0 0.5315 0.6932 -4.1518 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03646864 > 10_S_17_7_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > -92.1474 > 0.00012335 > 1 > 10_S_17_7_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > 10_S_17_7_12_11 > 12_S_20_10_14_13 > 15_R_17_18_14_16 > ZINC03646864-604 $$$$ ZINC03646944 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.7202 0.9620 -3.8324 C 0 0 0 0 0 0 -1.6498 0.7954 -2.8389 C 0 0 0 0 0 0 -0.7625 0.6451 -2.0134 C 0 0 0 0 0 0 0.2943 0.5129 -1.0593 C 0 0 0 0 0 0 1.2692 1.4473 -0.9315 C 0 0 0 0 0 0 2.3083 1.3454 -0.0109 N 0 0 0 0 0 0 2.3473 0.2186 0.8466 C 0 0 0 0 0 0 3.2088 0.0470 1.7052 O 0 0 0 0 0 0 1.3459 -0.7296 0.7011 N 0 0 0 0 0 0 1.3813 -1.5280 1.3133 H 0 0 0 0 0 0 0.2943 -0.6773 -0.2060 C 0 0 0 0 0 0 -0.5246 -1.5951 -0.2200 O 0 0 0 0 0 0 3.3559 2.3479 0.1574 C 0 0 2 0 0 0 4.2671 1.7809 0.3634 H 0 0 0 0 0 0 3.0892 3.2979 1.3419 C 0 0 0 0 0 0 2.1189 4.4246 0.9582 C 0 0 2 0 0 0 1.1246 4.0047 0.7983 H 0 0 0 0 0 0 2.5952 5.1398 -0.3326 C 0 0 1 0 0 0 3.5616 5.6164 -0.1540 H 0 0 0 0 0 0 2.7108 4.1601 -1.3608 O 0 0 0 0 0 0 3.6957 3.1626 -1.1115 C 0 0 0 0 0 0 1.5858 6.1792 -0.8595 C 0 0 0 0 0 0 2.2190 7.0676 -1.7617 O 0 0 0 0 0 0 2.0686 5.3137 2.0588 O 0 0 0 0 0 0 -2.3061 1.3559 -4.7606 H 0 0 0 0 0 0 -3.1901 -0.0013 -4.0317 H 0 0 0 0 0 0 -3.4725 1.6539 -3.4536 H 0 0 0 0 0 0 1.2159 2.3038 -1.5844 H 0 0 0 0 0 0 2.7256 2.7549 2.2149 H 0 0 0 0 0 0 4.0391 3.7422 1.6435 H 0 0 0 0 0 0 4.6681 3.6460 -1.0015 H 0 0 0 0 0 0 3.7775 2.5080 -1.9801 H 0 0 0 0 0 0 0.7393 5.6862 -1.3395 H 0 0 0 0 0 0 1.1867 6.7776 -0.0406 H 0 0 0 0 0 0 1.5618 7.5756 -2.2123 H 0 0 0 0 0 0 1.4686 6.0188 1.8716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC03646944 > 13_R_6_21_15_14 > 16_R_24_18_15_17 > 18_S_20_16_22_19 > -1.87419 > 8.55489e-05 > 1 > 13_R_6_21_15_14 > 16_R_24_18_15_17 > 18_S_20_16_22_19 > 13_R_6_21_15_14 > 16_R_24_18_15_17 > 18_S_20_16_22_19 > ZINC03646944-605 $$$$ ZINC03646945 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.1437 3.9184 -3.6704 C 0 0 0 0 0 0 -1.9640 3.6011 -3.6907 C 0 0 0 0 0 0 -0.5872 3.2110 -3.6610 C 0 0 0 0 0 0 -0.0490 2.5614 -2.5986 C 0 0 0 0 0 0 1.2849 2.1678 -2.5387 N 0 0 0 0 0 0 2.1245 2.4450 -3.6452 C 0 0 0 0 0 0 3.3082 2.1210 -3.6986 O 0 0 0 0 0 0 1.5618 3.1126 -4.7224 N 0 0 0 0 0 0 2.1650 3.3071 -5.5045 H 0 0 0 0 0 0 0.2410 3.5324 -4.8266 C 0 0 0 0 0 0 -0.1170 4.1148 -5.8494 O 0 0 0 0 0 0 1.8788 1.4509 -1.4143 C 0 0 2 0 0 0 2.8883 1.8571 -1.3145 H 0 0 0 0 0 0 1.9814 -0.0675 -1.6607 C 0 0 0 0 0 0 0.6522 -0.7797 -1.3715 C 0 0 2 0 0 0 -0.0818 -0.4927 -2.1261 H 0 0 0 0 0 0 0.1252 -0.4017 0.0370 C 0 0 1 0 0 0 0.8289 -0.7465 0.7979 H 0 0 0 0 0 0 -0.0051 1.0163 0.0920 O 0 0 0 0 0 0 1.2236 1.7234 -0.0411 C 0 0 0 0 0 0 -1.2814 -0.9606 0.3299 C 0 0 0 0 0 0 -1.5374 -0.9472 1.7222 O 0 0 0 0 0 0 0.9005 -2.1694 -1.4795 O 0 0 0 0 0 0 -4.1716 4.2055 -3.6663 H 0 0 0 0 0 0 -0.7065 2.3487 -1.7709 H 0 0 0 0 0 0 2.7463 -0.4704 -0.9950 H 0 0 0 0 0 0 2.3245 -0.2852 -2.6728 H 0 0 0 0 0 0 1.0449 2.7905 0.0964 H 0 0 0 0 0 0 1.8944 1.4204 0.7647 H 0 0 0 0 0 0 -2.0422 -0.3894 -0.2040 H 0 0 0 0 0 0 -1.3621 -1.9945 -0.0053 H 0 0 0 0 0 0 -2.4555 -1.1135 1.8721 H 0 0 0 0 0 0 0.1005 -2.6484 -1.3282 H 0 0 0 0 0 0 1 2 3 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC03646945 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 3.1712 > 5.43262e-05 > 1 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > ZINC03646945-606 $$$$ ZINC03646948 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4342 -4.7536 2.0864 C 0 0 0 0 0 0 2.2365 -3.4251 1.9878 C 0 0 0 0 0 0 1.1091 -2.6276 2.4851 C 0 0 0 0 0 0 1.0693 -1.2965 2.2098 C 0 0 0 0 0 0 0.0634 -0.4324 2.6301 N 0 0 0 0 0 0 -1.0045 -0.9593 3.3903 C 0 0 0 0 0 0 -1.9518 -0.2882 3.7923 O 0 0 0 0 0 0 -0.9650 -2.3105 3.6829 N 0 0 0 0 0 0 -1.7251 -2.6809 4.2289 H 0 0 0 0 0 0 0.0204 -3.2077 3.2929 C 0 0 0 0 0 0 -0.1028 -4.3766 3.6499 O 0 0 0 0 0 0 0.0160 0.9922 2.3124 C 0 0 2 0 0 0 -0.3715 1.4745 3.2133 H 0 0 0 0 0 0 -0.9300 1.3127 1.1378 C 0 0 0 0 0 0 -0.2527 1.0694 -0.2185 C 0 0 2 0 0 0 -0.0997 -0.0020 -0.3571 H 0 0 0 0 0 0 1.1116 1.8033 -0.2867 C 0 0 1 0 0 0 0.9538 2.8814 -0.2109 H 0 0 0 0 0 0 1.9117 1.3442 0.7995 O 0 0 0 0 0 0 1.3902 1.6629 2.0858 C 0 0 0 0 0 0 1.9134 1.4788 -1.5629 C 0 0 0 0 0 0 2.9258 2.4467 -1.7686 O 0 0 0 0 0 0 -1.1464 1.5366 -1.2123 O 0 0 0 0 0 0 3.3246 -5.2018 1.6700 H 0 0 0 0 0 0 1.7412 -5.4262 2.5684 H 0 0 0 0 0 0 3.0206 -2.8864 1.4758 H 0 0 0 0 0 0 1.8800 -0.9015 1.6210 H 0 0 0 0 0 0 -1.2120 2.3647 1.2041 H 0 0 0 0 0 0 -1.8619 0.7510 1.2107 H 0 0 0 0 0 0 2.1015 1.3546 2.8529 H 0 0 0 0 0 0 1.3005 2.7473 2.1718 H 0 0 0 0 0 0 2.3468 0.4795 -1.5030 H 0 0 0 0 0 0 1.2648 1.4959 -2.4387 H 0 0 0 0 0 0 3.5070 2.1503 -2.4523 H 0 0 0 0 0 0 -0.7831 1.3745 -2.0690 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03646948 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 8.63849 > 0.000116436 > 1 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > 12_R_5_20_14_13 > 15_R_23_17_14_16 > 17_S_19_15_21_18 > ZINC03646948-607 $$$$ ZINC03648517 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.6293 0.7726 0.0788 C 0 0 0 0 0 0 3.5498 1.6962 0.1372 O 0 0 0 0 0 0 2.2683 1.1925 0.0450 C 0 0 0 0 0 0 1.1401 2.0421 0.0843 C 0 0 0 0 0 0 -0.1148 1.3847 -0.0196 C 0 0 0 0 0 0 -0.3222 0.0432 -0.1476 N 0 0 0 0 0 0 0.8324 -0.6059 -0.1739 C 0 0 0 0 0 0 2.0724 -0.1447 -0.0848 N 0 0 0 0 0 0 0.7298 -1.9506 -0.3092 N 0 0 0 0 0 0 -1.0637 2.4013 0.0419 N 0 0 0 0 0 0 -0.3394 3.5337 0.1732 C 0 0 0 0 0 0 0.9860 3.4142 0.2071 N 0 0 0 0 0 0 -2.4521 2.1873 -0.0283 C 0 0 0 0 0 0 -3.3153 3.2133 0.0346 C 0 0 0 0 0 0 -3.5326 4.6710 0.1556 C 0 0 0 0 0 0 -4.7263 3.6461 0.0230 C 0 0 0 0 0 0 -5.4744 3.5151 -1.2958 C 0 0 0 0 0 0 -5.7242 2.1540 -1.5889 O 0 0 0 0 0 0 -5.6017 3.2896 1.2222 C 0 0 0 0 0 0 -4.9503 3.5092 2.4612 O 0 0 0 0 0 0 4.5843 0.0563 0.9004 H 0 0 0 0 0 0 4.6365 0.2291 -0.8671 H 0 0 0 0 0 0 5.5727 1.3120 0.1594 H 0 0 0 0 0 0 -0.1774 -2.3714 -0.1926 H 0 0 0 0 0 0 1.5550 -2.5050 -0.1487 H 0 0 0 0 0 0 -0.8036 4.5068 0.2489 H 0 0 0 0 0 0 -2.7408 1.1500 -0.1378 H 0 0 0 0 0 0 -3.4091 5.1647 1.1175 H 0 0 0 0 0 0 -3.3466 5.3200 -0.6973 H 0 0 0 0 0 0 -6.4126 4.0701 -1.2469 H 0 0 0 0 0 0 -4.8813 3.9508 -2.1013 H 0 0 0 0 0 0 -6.1537 2.0917 -2.4303 H 0 0 0 0 0 0 -6.5099 3.8929 1.1960 H 0 0 0 0 0 0 -5.9076 2.2444 1.1511 H 0 0 0 0 0 0 -4.2267 2.9041 2.5297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03648517 > -38.9289 > 5.89556e-05 > 1 > ZINC03648517-608 $$$$ ZINC03648524 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9153 -3.6408 0.2629 C 0 0 0 0 0 0 1.3564 -2.4107 0.2727 C 0 0 0 0 0 0 0.0429 -2.1855 -0.1155 N 0 0 0 0 0 0 -0.7469 -3.2745 -0.5647 C 0 0 0 0 0 0 -1.9048 -3.1422 -0.9549 O 0 0 0 0 0 0 -0.1612 -4.5124 -0.5645 N 0 0 0 0 0 0 1.0770 -4.7266 -0.1855 C 0 0 0 0 0 0 1.5267 -5.9849 -0.2329 N 0 0 0 0 0 0 -0.5362 -0.8879 -0.1489 C 0 0 0 0 0 0 0.1430 0.2710 -0.1151 C 0 0 0 0 0 0 1.4475 0.9713 -0.0998 C 0 0 0 0 0 0 0.0738 1.7453 -0.0815 C 0 0 0 0 0 0 -0.4154 2.4462 -1.3406 C 0 0 0 0 0 0 -1.8167 2.3124 -1.4707 O 0 0 0 0 0 0 -0.4271 2.4212 1.1927 C 0 0 0 0 0 0 0.0535 1.7940 2.3697 O 0 0 0 0 0 0 2.9389 -3.7665 0.5838 H 0 0 0 0 0 0 1.9691 -1.5932 0.6180 H 0 0 0 0 0 0 0.8839 -6.6933 -0.5568 H 0 0 0 0 0 0 2.4632 -6.2285 0.0463 H 0 0 0 0 0 0 -1.6166 -0.8874 -0.1169 H 0 0 0 0 0 0 2.0367 1.0358 -1.0116 H 0 0 0 0 0 0 2.0412 1.0049 0.8113 H 0 0 0 0 0 0 -0.1389 3.5010 -1.3090 H 0 0 0 0 0 0 0.0672 2.0087 -2.2160 H 0 0 0 0 0 0 -2.0845 2.6310 -2.3207 H 0 0 0 0 0 0 -0.1058 3.4633 1.1940 H 0 0 0 0 0 0 -1.5185 2.4206 1.2026 H 0 0 0 0 0 0 -0.3850 0.9601 2.4572 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 19 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03648524 > 19.1766 > 9.25269e-05 > 1 > ZINC03648524-609 $$$$ ZINC03648551 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.8682 -0.5048 -0.1860 C 0 0 0 0 0 0 -4.8972 0.3398 -0.0544 N 0 0 0 0 0 0 -4.6554 1.6555 0.1138 C 0 0 0 0 0 0 -3.3166 2.1118 0.1465 C 0 0 0 0 0 0 -2.3272 1.1028 -0.0065 C 0 0 0 0 0 0 -2.5604 -0.2316 -0.1764 N 0 0 0 0 0 0 -1.1157 1.7749 0.0567 N 0 0 0 0 0 0 -1.4502 3.1031 0.2410 C 0 0 0 0 0 0 -2.7300 3.3606 0.2995 N 0 0 0 0 0 0 0.1439 1.1534 -0.0516 C 0 0 0 0 0 0 1.2789 1.8678 0.0108 C 0 0 0 0 0 0 1.9359 3.1858 0.1587 C 0 0 0 0 0 0 2.7545 1.8485 -0.0173 C 0 0 0 0 0 0 3.4908 1.2112 1.1585 C 0 0 0 0 0 0 2.9313 1.5649 2.4116 O 0 0 0 0 0 0 3.4178 1.5374 -1.3512 C 0 0 0 0 0 0 3.2648 0.1692 -1.6731 O 0 0 0 0 0 0 -5.7028 2.4735 0.2434 N 0 0 0 0 0 0 -4.1299 -1.5461 -0.3174 H 0 0 0 0 0 0 -0.7167 3.8910 0.3341 H 0 0 0 0 0 0 0.1169 0.0813 -0.1808 H 0 0 0 0 0 0 1.9492 3.8822 -0.6767 H 0 0 0 0 0 0 1.9823 3.6673 1.1334 H 0 0 0 0 0 0 3.4823 0.1253 1.0492 H 0 0 0 0 0 0 4.5342 1.5281 1.1417 H 0 0 0 0 0 0 2.0893 1.1408 2.4926 H 0 0 0 0 0 0 2.9646 2.1417 -2.1386 H 0 0 0 0 0 0 4.4761 1.7994 -1.3090 H 0 0 0 0 0 0 3.6279 0.0081 -2.5322 H 0 0 0 0 0 0 -5.5277 3.4590 0.3725 H 0 0 0 0 0 0 -6.6352 2.0951 0.2150 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03648551 > 22.7852 > 6.00899e-05 > 1 > ZINC03648551-610 $$$$ ZINC03648719 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -0.9579 3.7161 2.4571 C 0 0 0 0 0 0 -0.8587 3.0870 1.1893 O 0 0 0 0 0 0 -0.7652 1.6669 1.2133 C 0 0 1 0 0 0 -0.1486 1.3933 2.0718 H 0 0 0 0 0 0 -2.1534 1.0125 1.4336 C 0 0 0 0 0 0 -3.0223 1.2085 0.3291 O 0 0 0 0 0 0 0.0170 1.1789 -0.0325 C 0 0 2 0 0 0 0.1303 0.0972 0.0481 H 0 0 0 0 0 0 1.4160 1.8151 -0.1572 C 0 0 0 0 0 0 2.2306 1.2937 -1.3574 C 0 0 0 0 0 0 3.6366 1.7168 -1.2846 N 0 0 0 0 0 0 4.5608 0.8493 -0.7251 C 0 0 0 0 0 0 5.8724 1.1579 -0.6217 C 0 0 0 0 0 0 6.2713 2.4512 -1.1260 C 0 0 0 0 0 0 5.3933 3.2732 -1.6523 N 0 0 0 0 0 0 4.0618 2.9741 -1.7640 C 0 0 0 0 0 0 3.2714 3.7716 -2.2589 O 0 0 0 0 0 0 7.5435 2.8603 -1.0758 N 0 0 0 0 0 0 -0.7397 1.4241 -1.1966 O 0 0 0 0 0 0 -0.9963 4.7966 2.3185 H 0 0 0 0 0 0 -1.8600 3.4212 2.9921 H 0 0 0 0 0 0 -0.0899 3.4934 3.0788 H 0 0 0 0 0 0 -2.0299 -0.0610 1.5828 H 0 0 0 0 0 0 -2.6273 1.3959 2.3367 H 0 0 0 0 0 0 -3.8988 0.9469 0.5727 H 0 0 0 0 0 0 1.3211 2.8997 -0.2356 H 0 0 0 0 0 0 1.9679 1.6269 0.7636 H 0 0 0 0 0 0 2.1652 0.2065 -1.4095 H 0 0 0 0 0 0 1.7778 1.6453 -2.2875 H 0 0 0 0 0 0 4.2321 -0.1101 -0.3545 H 0 0 0 0 0 0 6.5565 0.4490 -0.1794 H 0 0 0 0 0 0 8.2763 2.2834 -0.6962 H 0 0 0 0 0 0 7.7472 3.7759 -1.4499 H 0 0 0 0 0 0 -1.6434 1.5387 -0.8972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03648719 > 3_S_2_7_5_4 > 7_S_19_3_9_8 > 0.360817 > 0.00010319 > 1 > 3_S_2_7_5_4 > 7_S_19_3_9_8 > 3_S_2_7_5_4 > 7_S_19_3_9_8 > ZINC03648719-611 $$$$ ZINC03649594 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.2279 -0.4150 0.9878 C 0 0 0 0 0 0 -6.1925 -0.7713 0.0841 O 0 0 0 0 0 0 -5.0202 -0.0489 0.1218 C 0 0 0 0 0 0 -4.0003 -0.4421 -0.7670 C 0 0 0 0 0 0 -2.7674 0.2375 -0.8005 C 0 0 0 0 0 0 -2.5356 1.3266 0.0665 C 0 0 0 0 0 0 -3.5540 1.7312 0.9540 C 0 0 0 0 0 0 -4.7868 1.0501 0.9852 C 0 0 0 0 0 0 -1.2534 2.0589 0.0595 C 0 0 0 0 0 0 -0.0365 1.4501 0.0403 C 0 0 0 0 0 0 1.1859 2.2539 -0.0216 C 0 0 0 0 0 0 2.3324 1.8104 -0.0228 O 0 0 0 0 0 0 0.9850 3.5874 -0.0826 N 0 0 0 0 0 0 1.8164 4.1519 -0.1254 H 0 0 0 0 0 0 -0.2752 4.1800 -0.0890 C 0 0 0 0 0 0 -1.3462 3.4586 -0.0203 N 0 0 0 0 0 0 -0.2442 5.5573 -0.1667 N 0 0 0 0 0 0 -1.4126 6.3825 -0.3989 C 0 0 0 0 0 0 -1.0309 7.8507 -0.1901 C 0 0 0 0 0 0 0.2126 8.0788 -0.8371 O 0 0 0 0 0 0 0.1441 0.0345 0.1104 C 0 0 0 0 0 0 0.2412 -1.1210 0.1558 N 0 0 0 0 0 0 -7.5777 0.6030 0.8114 H 0 0 0 0 0 0 -8.0762 -1.0841 0.8444 H 0 0 0 0 0 0 -6.9031 -0.5122 2.0246 H 0 0 0 0 0 0 -4.1680 -1.2768 -1.4319 H 0 0 0 0 0 0 -2.0113 -0.0832 -1.5018 H 0 0 0 0 0 0 -3.3882 2.5696 1.6149 H 0 0 0 0 0 0 -5.5370 1.3926 1.6807 H 0 0 0 0 0 0 0.5779 6.1290 -0.3414 H 0 0 0 0 0 0 -1.7546 6.2208 -1.4224 H 0 0 0 0 0 0 -2.2302 6.0947 0.2645 H 0 0 0 0 0 0 -1.8024 8.5092 -0.5927 H 0 0 0 0 0 0 -0.9307 8.0750 0.8734 H 0 0 0 0 0 0 0.3866 9.0102 -0.8361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 3 0 0 0 M END > ZINC03649594 > -14.4803 > 7.86613e-05 > 1 > ZINC03649594-612 $$$$ ZINC03649594 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.1684 -0.5917 1.1454 C 0 0 0 0 0 0 -6.2518 -0.7007 0.0664 O 0 0 0 0 0 0 -5.0717 0.0053 0.1402 C 0 0 0 0 0 0 -4.1482 -0.1872 -0.9063 C 0 0 0 0 0 0 -2.9149 0.4917 -0.9171 C 0 0 0 0 0 0 -2.5911 1.3788 0.1297 C 0 0 0 0 0 0 -3.5089 1.5832 1.1804 C 0 0 0 0 0 0 -4.7409 0.9000 1.1884 C 0 0 0 0 0 0 -1.3156 2.1122 0.1320 C 0 0 0 0 0 0 -0.1052 1.5206 -0.0077 C 0 0 0 0 0 0 1.1054 2.3522 -0.0410 C 0 0 0 0 0 0 2.2290 1.8682 -0.1435 O 0 0 0 0 0 0 0.9358 3.7458 0.0475 N 0 0 0 0 0 0 -2.3228 3.9077 0.2780 H 0 0 0 0 0 0 -0.2497 4.2480 0.1450 C 0 0 0 0 0 0 -1.4075 3.4946 0.1918 N 0 0 0 0 0 0 -0.4334 5.6052 0.2246 N 0 0 0 0 0 0 -1.1983 6.3395 -0.7650 C 0 0 0 0 0 0 -1.0068 7.8389 -0.5247 C 0 0 0 0 0 0 0.3866 8.0700 -0.4279 O 0 0 0 0 0 0 0.0753 0.1050 -0.1019 C 0 0 0 0 0 0 0.1214 -1.0527 -0.1839 N 0 0 0 0 0 0 -7.5382 0.4288 1.2524 H 0 0 0 0 0 0 -8.0274 -1.2345 0.9534 H 0 0 0 0 0 0 -6.7188 -0.9149 2.0853 H 0 0 0 0 0 0 -4.3899 -0.8695 -1.7087 H 0 0 0 0 0 0 -2.2278 0.3243 -1.7345 H 0 0 0 0 0 0 -3.2676 2.2519 1.9942 H 0 0 0 0 0 0 -5.4151 1.0759 2.0126 H 0 0 0 0 0 0 0.4178 6.1519 0.3542 H 0 0 0 0 0 0 -0.8406 6.0719 -1.7614 H 0 0 0 0 0 0 -2.2547 6.0745 -0.7144 H 0 0 0 0 0 0 -1.4341 8.4205 -1.3434 H 0 0 0 0 0 0 -1.4967 8.1548 0.3981 H 0 0 0 0 0 0 0.5447 9.0021 -0.3685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 3 0 0 0 M END > ZINC03649594 > -14.6315 > 5.71281e-05 > 1 > ZINC03649594-613 $$$$ ZINC03649594 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.2228 -0.3119 1.1283 C 0 0 0 0 0 0 -6.2468 -0.6174 0.1432 O 0 0 0 0 0 0 -5.0522 0.0670 0.1782 C 0 0 0 0 0 0 -4.1001 -0.2595 -0.8062 C 0 0 0 0 0 0 -2.8514 0.3909 -0.8462 C 0 0 0 0 0 0 -2.5188 1.3810 0.1043 C 0 0 0 0 0 0 -3.4795 1.7132 1.0839 C 0 0 0 0 0 0 -4.7310 1.0671 1.1279 C 0 0 0 0 0 0 -1.2127 2.0750 0.0772 C 0 0 0 0 0 0 0.0472 1.4340 0.1149 C 0 0 0 0 0 0 1.1701 2.2821 0.0748 C 0 0 0 0 0 0 2.4458 1.7914 0.1066 O 0 0 0 0 0 0 1.0423 3.6161 0.0070 N 0 0 0 0 0 0 2.4901 0.8504 0.1633 H 0 0 0 0 0 0 -0.1810 4.1055 -0.0148 C 0 0 0 0 0 0 -1.3082 3.4176 0.0220 N 0 0 0 0 0 0 -0.2733 5.4648 -0.0762 N 0 0 0 0 0 0 -1.4460 6.2377 -0.4315 C 0 0 0 0 0 0 -1.1564 7.7263 -0.2321 C 0 0 0 0 0 0 -0.0099 8.0622 -0.9925 O 0 0 0 0 0 0 0.1828 -0.0122 0.2161 C 0 0 0 0 0 0 0.2999 -1.1595 0.2947 N 0 0 0 0 0 0 -7.5425 0.7290 1.0633 H 0 0 0 0 0 0 -8.1017 -0.9367 0.9694 H 0 0 0 0 0 0 -6.8517 -0.5150 2.1337 H 0 0 0 0 0 0 -4.3337 -1.0176 -1.5396 H 0 0 0 0 0 0 -2.1422 0.1261 -1.6165 H 0 0 0 0 0 0 -3.2476 2.4820 1.8070 H 0 0 0 0 0 0 -5.4272 1.3603 1.8984 H 0 0 0 0 0 0 0.6001 5.9448 -0.2449 H 0 0 0 0 0 0 -1.7065 6.0292 -1.4699 H 0 0 0 0 0 0 -2.2923 5.9260 0.1823 H 0 0 0 0 0 0 -2.0076 8.3266 -0.5571 H 0 0 0 0 0 0 -0.9811 7.9503 0.8216 H 0 0 0 0 0 0 0.1637 8.9866 -0.8926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 3 0 0 0 M END > ZINC03649594 > -117.294 > 5.65013e-05 > 1 > ZINC03649594-614 $$$$ ZINC03649640 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.3006 -0.8641 0.1206 C 0 0 0 0 0 0 -4.9894 -0.1074 0.0768 C 0 0 0 0 0 0 -3.8610 -0.6079 0.7577 C 0 0 0 0 0 0 -2.6407 0.0941 0.7187 C 0 0 0 0 0 0 -2.5385 1.3016 -0.0070 C 0 0 0 0 0 0 -3.6727 1.8052 -0.6787 C 0 0 0 0 0 0 -4.8933 1.1037 -0.6383 C 0 0 0 0 0 0 -1.2701 2.0548 -0.0735 C 0 0 0 0 0 0 -0.0612 1.4766 -0.3107 C 0 0 0 0 0 0 1.1559 2.2907 -0.3053 C 0 0 0 0 0 0 2.2930 1.8761 -0.5213 O 0 0 0 0 0 0 0.9624 3.5984 -0.0319 N 0 0 0 0 0 0 1.7907 4.1687 -0.0208 H 0 0 0 0 0 0 -0.2860 4.1567 0.2305 C 0 0 0 0 0 0 -1.3534 3.4272 0.2167 N 0 0 0 0 0 0 -0.2474 5.5092 0.5017 N 0 0 0 0 0 0 -1.4240 6.3455 0.6296 C 0 0 0 0 0 0 -1.0049 7.7072 1.1906 C 0 0 0 0 0 0 0.1610 8.1292 0.4984 O 0 0 0 0 0 0 0.1115 0.0890 -0.6048 C 0 0 0 0 0 0 0.2084 -1.0468 -0.8230 N 0 0 0 0 0 0 -6.8871 -0.5502 0.9843 H 0 0 0 0 0 0 -6.8875 -0.6802 -0.7797 H 0 0 0 0 0 0 -6.1268 -1.9380 0.1941 H 0 0 0 0 0 0 -3.9250 -1.5323 1.3136 H 0 0 0 0 0 0 -1.7909 -0.3016 1.2552 H 0 0 0 0 0 0 -3.6048 2.7332 -1.2279 H 0 0 0 0 0 0 -5.7529 1.5004 -1.1588 H 0 0 0 0 0 0 0.5600 6.1187 0.4047 H 0 0 0 0 0 0 -1.8758 6.4633 -0.3566 H 0 0 0 0 0 0 -2.1690 5.8729 1.2724 H 0 0 0 0 0 0 -1.8091 8.4353 1.0723 H 0 0 0 0 0 0 -0.7846 7.6326 2.2570 H 0 0 0 0 0 0 0.3475 9.0258 0.7413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 3 0 0 0 M END > ZINC03649640 > -15.6472 > 0.000151329 > 1 > ZINC03649640-615 $$$$ ZINC03649640 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.2742 -0.9116 0.2216 C 0 0 0 0 0 0 -4.9759 -0.1337 0.1580 C 0 0 0 0 0 0 -3.8150 -0.6476 0.7712 C 0 0 0 0 0 0 -2.6051 0.0702 0.7105 C 0 0 0 0 0 0 -2.5510 1.3069 0.0330 C 0 0 0 0 0 0 -3.7141 1.8239 -0.5760 C 0 0 0 0 0 0 -4.9232 1.1046 -0.5139 C 0 0 0 0 0 0 -1.3001 2.0792 -0.0325 C 0 0 0 0 0 0 -0.1129 1.5627 -0.4310 C 0 0 0 0 0 0 1.0887 2.4074 -0.3997 C 0 0 0 0 0 0 2.1863 1.9978 -0.7673 O 0 0 0 0 0 0 0.9434 3.7228 0.0767 N 0 0 0 0 0 0 -2.2380 3.6987 0.8306 H 0 0 0 0 0 0 -0.2143 4.1477 0.4597 C 0 0 0 0 0 0 -1.3644 3.3813 0.4400 N 0 0 0 0 0 0 -0.3688 5.4245 0.9380 N 0 0 0 0 0 0 -1.3061 6.3691 0.3612 C 0 0 0 0 0 0 -1.0677 7.7460 0.9858 C 0 0 0 0 0 0 0.3172 8.0182 0.8781 O 0 0 0 0 0 0 0.0466 0.2240 -0.9086 C 0 0 0 0 0 0 0.0838 -0.8795 -1.2698 N 0 0 0 0 0 0 -6.8223 -0.6574 1.1291 H 0 0 0 0 0 0 -6.9075 -0.6877 -0.6374 H 0 0 0 0 0 0 -6.0831 -1.9853 0.2249 H 0 0 0 0 0 0 -3.8455 -1.5965 1.2878 H 0 0 0 0 0 0 -1.7257 -0.3378 1.1886 H 0 0 0 0 0 0 -3.6820 2.7644 -1.1071 H 0 0 0 0 0 0 -5.8079 1.5030 -0.9899 H 0 0 0 0 0 0 0.4951 5.9483 1.0745 H 0 0 0 0 0 0 -1.1468 6.4144 -0.7180 H 0 0 0 0 0 0 -2.3341 6.0462 0.5275 H 0 0 0 0 0 0 -1.6480 8.5122 0.4689 H 0 0 0 0 0 0 -1.3642 7.7574 2.0363 H 0 0 0 0 0 0 0.4871 8.8974 1.1869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 3 0 0 0 M END > ZINC03649640 > -16.4571 > 0.000121437 > 1 > ZINC03649640-616 $$$$ ZINC03649640 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.3232 -0.7502 0.2463 C 0 0 0 0 0 0 -4.9936 -0.0268 0.1918 C 0 0 0 0 0 0 -3.9072 -0.4821 0.9645 C 0 0 0 0 0 0 -2.6725 0.1944 0.9138 C 0 0 0 0 0 0 -2.4981 1.3289 0.0890 C 0 0 0 0 0 0 -3.6001 1.7814 -0.6698 C 0 0 0 0 0 0 -4.8384 1.1115 -0.6234 C 0 0 0 0 0 0 -1.2065 2.0462 0.0234 C 0 0 0 0 0 0 0.0328 1.4536 -0.3124 C 0 0 0 0 0 0 1.1463 2.3149 -0.3130 C 0 0 0 0 0 0 2.4017 1.8695 -0.6209 O 0 0 0 0 0 0 1.0290 3.6176 -0.0137 N 0 0 0 0 0 0 2.4343 0.9541 -0.8480 H 0 0 0 0 0 0 -0.1765 4.0643 0.2755 C 0 0 0 0 0 0 -1.2936 3.3604 0.3079 N 0 0 0 0 0 0 -0.2595 5.3932 0.5713 N 0 0 0 0 0 0 -1.4637 6.1945 0.6541 C 0 0 0 0 0 0 -1.1219 7.5740 1.2195 C 0 0 0 0 0 0 -0.1229 8.1558 0.4015 O 0 0 0 0 0 0 0.1538 0.0452 -0.6622 C 0 0 0 0 0 0 0.2601 -1.0721 -0.9392 N 0 0 0 0 0 0 -6.9428 -0.3389 1.0434 H 0 0 0 0 0 0 -6.8621 -0.6474 -0.6961 H 0 0 0 0 0 0 -6.1800 -1.8144 0.4361 H 0 0 0 0 0 0 -4.0153 -1.3496 1.5999 H 0 0 0 0 0 0 -1.8491 -0.1617 1.5155 H 0 0 0 0 0 0 -3.4872 2.6590 -1.2902 H 0 0 0 0 0 0 -5.6661 1.4780 -1.2136 H 0 0 0 0 0 0 0.5834 5.9256 0.4065 H 0 0 0 0 0 0 -1.9015 6.2805 -0.3411 H 0 0 0 0 0 0 -2.1970 5.6927 1.2872 H 0 0 0 0 0 0 -2.0084 8.2100 1.2331 H 0 0 0 0 0 0 -0.7607 7.4942 2.2463 H 0 0 0 0 0 0 0.0832 9.0162 0.7359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 20 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 3 0 0 0 M END > ZINC03649640 > -118.773 > 0.00011039 > 1 > ZINC03649640-617 $$$$ ZINC03653278 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4104 3.5660 2.5482 C 0 0 0 0 0 0 1.0184 3.8238 1.1164 C 0 0 0 0 0 0 0.8077 2.9278 0.1003 C 0 0 0 0 0 0 0.4705 3.5805 -1.0445 O 0 0 0 0 0 0 0.4473 4.9546 -0.7900 N 0 0 0 0 0 0 0.7677 5.0709 0.4828 C 0 0 0 0 0 0 0.8470 6.2301 1.1439 N 0 0 0 0 0 0 0.6903 7.8389 0.5637 S 0 0 0 0 0 0 0.4612 8.6413 1.7745 O 0 0 0 0 0 0 1.8610 8.0785 -0.2931 O 0 0 0 0 0 0 -0.8085 7.8233 -0.4202 C 0 0 0 0 0 0 -0.7307 7.7866 -1.8257 C 0 0 0 0 0 0 -1.9147 7.7708 -2.5897 C 0 0 0 0 0 0 -3.1689 7.7952 -1.9453 C 0 0 0 0 0 0 -3.2416 7.8353 -0.5374 C 0 0 0 0 0 0 -2.0583 7.8489 0.2278 C 0 0 0 0 0 0 -4.2926 7.7814 -2.6713 N 0 0 0 0 0 0 0.8749 1.4365 0.0066 C 0 0 0 0 0 0 0.4880 0.7877 1.2039 O 0 0 0 0 0 0 2.0717 4.3398 2.9380 H 0 0 0 0 0 0 0.5375 3.5236 3.1999 H 0 0 0 0 0 0 1.9373 2.6184 2.6612 H 0 0 0 0 0 0 1.1123 6.1653 2.1086 H 0 0 0 0 0 0 0.2361 7.7590 -2.3067 H 0 0 0 0 0 0 -1.8465 7.7374 -3.6671 H 0 0 0 0 0 0 -4.1973 7.8572 -0.0346 H 0 0 0 0 0 0 -2.0991 7.8825 1.3063 H 0 0 0 0 0 0 -5.2043 7.7418 -2.2391 H 0 0 0 0 0 0 -4.2704 7.6929 -3.6772 H 0 0 0 0 0 0 1.8910 1.1342 -0.2479 H 0 0 0 0 0 0 0.2306 1.0895 -0.8022 H 0 0 0 0 0 0 0.5189 -0.1459 1.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03653278 > -40.3998 > 5.94592e-05 > 1 > ZINC03653278-618 $$$$ ZINC03653567 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.5015 0.7660 1.9969 C 0 0 0 0 0 0 0.4499 -0.6155 1.4978 C 0 0 0 0 0 0 0.4187 -1.7624 1.0792 C 0 0 0 0 0 0 0.3352 -3.1011 0.5850 C 0 0 0 0 0 0 -0.8513 -3.7409 0.4385 C 0 0 0 0 0 0 -0.9520 -5.0371 -0.0431 N 0 0 0 0 0 0 0.2177 -5.7394 -0.4078 C 0 0 0 0 0 0 0.2082 -6.8822 -0.8596 O 0 0 0 0 0 0 1.4246 -5.0744 -0.2485 N 0 0 0 0 0 0 2.2590 -5.5715 -0.5119 H 0 0 0 0 0 0 1.5871 -3.7782 0.2318 C 0 0 0 0 0 0 2.7244 -3.3173 0.3206 O 0 0 0 0 0 0 -2.2216 -5.7112 -0.1971 C 0 0 0 0 0 0 -2.9584 -5.6077 -1.5401 C 0 0 1 0 0 0 -3.1446 -4.2524 -2.1946 C 0 0 0 0 0 0 -2.2043 -5.2481 -2.8213 C 0 0 2 0 0 0 -1.1472 -5.0194 -2.7138 H 0 0 0 0 0 0 -2.5151 -5.8598 -4.1736 C 0 0 0 0 0 0 -1.9255 -5.0663 -5.1810 O 0 0 0 0 0 0 -4.1337 -6.5822 -1.5638 C 0 0 0 0 0 0 -5.0750 -6.2471 -0.5632 O 0 0 0 0 0 0 1.5385 1.0972 2.0559 H 0 0 0 0 0 0 -0.0452 1.4240 1.3214 H 0 0 0 0 0 0 0.0530 0.8183 2.9889 H 0 0 0 0 0 0 -1.7628 -3.2220 0.7024 H 0 0 0 0 0 0 -2.0749 -6.7569 0.0831 H 0 0 0 0 0 0 -2.8596 -5.3001 0.5869 H 0 0 0 0 0 0 -4.0900 -4.0630 -2.6987 H 0 0 0 0 0 0 -2.6989 -3.3828 -1.7187 H 0 0 0 0 0 0 -2.1099 -6.8719 -4.2135 H 0 0 0 0 0 0 -3.5896 -5.9128 -4.3466 H 0 0 0 0 0 0 -2.0760 -5.4698 -6.0230 H 0 0 0 0 0 0 -4.6421 -6.5564 -2.5262 H 0 0 0 0 0 0 -3.7716 -7.6008 -1.4152 H 0 0 0 0 0 0 -5.7936 -6.8615 -0.5965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 3 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03653567 > 14_R_20_13_16_15 > 16_S_18_14_15_17 > -5.37491 > 5.1906e-05 > 1 > 14_R_20_13_16_15 > 16_S_18_14_15_17 > 14_R_20_13_16_15 > 16_S_18_14_15_17 > ZINC03653567-619 $$$$ ZINC03653570 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.4378 -0.1668 3.4657 C 0 0 0 0 0 0 -5.2517 0.9447 2.9937 C 0 0 0 0 0 0 -4.9941 2.2243 2.4076 C 0 0 0 0 0 0 -4.0049 2.4095 1.4986 C 0 0 0 0 0 0 -3.7393 3.6387 0.9146 N 0 0 0 0 0 0 -4.5234 4.7605 1.2621 C 0 0 0 0 0 0 -4.3618 5.8769 0.7741 O 0 0 0 0 0 0 -5.5288 4.5589 2.1960 N 0 0 0 0 0 0 -6.0916 5.3559 2.4420 H 0 0 0 0 0 0 -5.8389 3.3522 2.8168 C 0 0 0 0 0 0 -6.7618 3.3258 3.6301 O 0 0 0 0 0 0 -2.6825 3.8257 -0.0539 C 0 0 0 0 0 0 -3.0070 3.6674 -1.5461 C 0 0 1 0 0 0 -3.7717 2.4485 -2.0251 C 0 0 0 0 0 0 -4.4445 3.7956 -2.0531 C 0 0 2 0 0 0 -5.2130 3.9459 -1.2994 H 0 0 0 0 0 0 -4.8102 4.4502 -3.3712 C 0 0 0 0 0 0 -6.1271 4.0787 -3.7172 O 0 0 0 0 0 0 -1.8278 4.1497 -2.3877 C 0 0 0 0 0 0 -0.6841 3.3561 -2.1394 O 0 0 0 0 0 0 -5.6128 -1.1324 3.8852 H 0 0 0 0 0 0 -3.3957 1.5641 1.2089 H 0 0 0 0 0 0 -2.2268 4.7994 0.1410 H 0 0 0 0 0 0 -1.9146 3.0997 0.2181 H 0 0 0 0 0 0 -3.4759 2.0110 -2.9764 H 0 0 0 0 0 0 -4.1233 1.7352 -1.2842 H 0 0 0 0 0 0 -4.7460 5.5341 -3.2655 H 0 0 0 0 0 0 -4.1335 4.1420 -4.1675 H 0 0 0 0 0 0 -6.3771 4.5241 -4.5132 H 0 0 0 0 0 0 -2.0561 4.0875 -3.4505 H 0 0 0 0 0 0 -1.6170 5.1963 -2.1620 H 0 0 0 0 0 0 0.0326 3.6723 -2.6697 H 0 0 0 0 0 0 1 2 3 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03653570 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > -0.296357 > 7.99183e-05 > 1 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > 13_R_19_12_15_14 > 15_S_17_13_14_16 > ZINC03653570-620 $$$$ ZINC03656674 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4927 1.2811 0.2337 C 0 0 0 0 0 0 -3.6378 2.0875 0.0998 C 0 0 0 0 0 0 -3.4909 3.4894 0.0494 C 0 0 0 0 0 0 -2.2742 4.0768 0.1315 N 0 0 0 0 0 0 -1.1818 3.3006 0.2635 C 0 0 0 0 0 0 -1.2278 1.8935 0.3006 C 0 0 0 0 0 0 0.0076 1.0606 0.4704 C 0 0 0 0 0 0 -0.0407 -0.0171 1.0588 O 0 0 0 0 0 0 1.1234 1.5200 -0.1052 N 0 0 0 0 0 0 2.4093 0.8434 -0.0811 C 0 0 0 0 0 0 3.5169 1.8984 -0.1611 C 0 0 1 0 0 0 3.5075 2.5255 0.7331 H 0 0 0 0 0 0 4.9199 1.3380 -0.3872 C 0 0 0 0 0 0 5.6268 2.4333 -1.1770 C 0 0 0 0 0 0 4.5223 3.4406 -1.5062 C 0 0 0 0 0 0 3.3142 2.7249 -1.2966 O 0 0 0 0 0 0 -4.6956 4.3495 -0.0938 C 0 0 0 0 0 0 -4.7014 5.6192 -0.1569 N 0 0 0 0 0 0 -6.0559 6.0613 -0.2927 O 0 0 0 0 0 0 -2.5870 0.2052 0.2804 H 0 0 0 0 0 0 -4.6151 1.6309 0.0409 H 0 0 0 0 0 0 -0.2423 3.8290 0.3371 H 0 0 0 0 0 0 1.1070 2.3819 -0.6308 H 0 0 0 0 0 0 2.5275 0.2433 0.8234 H 0 0 0 0 0 0 2.4583 0.1622 -0.9314 H 0 0 0 0 0 0 5.4231 1.0975 0.5498 H 0 0 0 0 0 0 4.8771 0.4278 -0.9868 H 0 0 0 0 0 0 6.4284 2.9026 -0.6056 H 0 0 0 0 0 0 6.0625 2.0222 -2.0884 H 0 0 0 0 0 0 4.5598 4.2905 -0.8226 H 0 0 0 0 0 0 4.5893 3.8216 -2.5257 H 0 0 0 0 0 0 -5.6427 3.8038 -0.1467 H 0 0 0 0 0 0 -5.9548 7.0031 -0.3251 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC03656674 > 11_R_16_10_13_12 > 2.77749 > 9.34575e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC03656674-621 $$$$ ZINC03656676 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5154 1.3260 4.8634 C 0 0 0 0 0 0 -1.1806 1.9612 5.9280 C 0 0 0 0 0 0 -2.3406 2.7181 5.6618 C 0 0 0 0 0 0 -2.8310 2.8437 4.4065 N 0 0 0 0 0 0 -2.1929 2.2305 3.3917 C 0 0 0 0 0 0 -1.0171 1.4731 3.5571 C 0 0 0 0 0 0 -0.3443 0.7855 2.4068 C 0 0 0 0 0 0 0.2623 -0.2694 2.5769 O 0 0 0 0 0 0 -0.3857 1.4129 1.2269 N 0 0 0 0 0 0 0.2325 0.9257 0.0053 C 0 0 0 0 0 0 -0.5755 1.4414 -1.1894 C 0 0 2 0 0 0 -1.5778 1.0074 -1.1839 H 0 0 0 0 0 0 0.0799 1.2168 -2.5508 C 0 0 0 0 0 0 -0.4079 2.3929 -3.3886 C 0 0 0 0 0 0 -1.1400 3.2947 -2.3917 C 0 0 0 0 0 0 -0.6927 2.8538 -1.1183 O 0 0 0 0 0 0 -3.0490 3.3944 6.7809 C 0 0 0 0 0 0 -4.0965 4.1073 6.6770 N 0 0 0 0 0 0 -4.4597 4.5740 7.9804 O 0 0 0 0 0 0 0.3714 0.7366 5.0497 H 0 0 0 0 0 0 -0.8032 1.8623 6.9355 H 0 0 0 0 0 0 -2.6406 2.3576 2.4166 H 0 0 0 0 0 0 -0.8445 2.3083 1.1427 H 0 0 0 0 0 0 0.2744 -0.1652 -0.0131 H 0 0 0 0 0 0 1.2595 1.2908 -0.0326 H 0 0 0 0 0 0 1.1666 1.2581 -2.4645 H 0 0 0 0 0 0 -0.1845 0.2502 -2.9806 H 0 0 0 0 0 0 0.4379 2.9153 -3.8372 H 0 0 0 0 0 0 -1.0720 2.0785 -4.1944 H 0 0 0 0 0 0 -0.9272 4.3531 -2.5454 H 0 0 0 0 0 0 -2.2194 3.1511 -2.4630 H 0 0 0 0 0 0 -2.5978 3.2415 7.7660 H 0 0 0 0 0 0 -5.2397 5.0810 7.7993 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC03656676 > 11_S_16_10_13_12 > 2.77749 > 0.000125226 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC03656676-622 $$$$ ZINC03662005 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -9.0275 6.2445 -1.5585 C 0 0 0 0 0 0 -7.8887 5.2696 -1.3370 C 0 0 0 0 0 0 -8.1609 3.9077 -1.1038 C 0 0 0 0 0 0 -7.1041 3.0005 -0.8970 C 0 0 0 0 0 0 -5.7611 3.4418 -0.9178 C 0 0 0 0 0 0 -5.4964 4.8140 -1.1523 C 0 0 0 0 0 0 -6.5546 5.7204 -1.3594 C 0 0 0 0 0 0 -4.6722 2.4523 -0.6932 C 0 0 0 0 0 0 -4.8636 1.2450 -0.5189 O 0 0 0 0 0 0 -3.4353 3.0133 -0.6873 O 0 0 0 0 0 0 -2.4874 2.0399 -0.4649 N 0 0 0 0 0 0 -1.1949 2.2852 -0.1244 C 0 0 0 0 0 0 -0.6534 3.5422 -0.0033 N 0 3 0 0 0 0 -1.3738 4.7995 -0.2991 C 0 0 0 0 0 0 0.7409 3.7386 0.4523 C 0 0 0 0 0 0 -0.3803 1.0766 0.1075 C 0 0 0 0 0 0 -0.9160 -0.1052 0.6986 C 0 0 0 0 0 0 -0.0291 -1.0573 0.7224 N 0 0 0 0 0 0 1.1181 -0.4798 0.1575 O 0 0 0 0 0 0 0.8656 0.8475 -0.2282 N 0 0 0 0 0 0 -2.2320 -0.3014 1.1312 N 0 0 0 0 0 0 -9.3692 6.6490 -0.6053 H 0 0 0 0 0 0 -8.7154 7.0755 -2.1918 H 0 0 0 0 0 0 -9.8718 5.7539 -2.0440 H 0 0 0 0 0 0 -9.1823 3.5530 -1.0835 H 0 0 0 0 0 0 -7.3382 1.9591 -0.7217 H 0 0 0 0 0 0 -4.4883 5.1978 -1.1824 H 0 0 0 0 0 0 -6.3416 6.7653 -1.5380 H 0 0 0 0 0 0 -2.9070 1.1115 -0.3477 H 0 0 0 0 0 0 -2.1985 4.9489 0.3989 H 0 0 0 0 0 0 -0.7260 5.6738 -0.2235 H 0 0 0 0 0 0 -1.7666 4.7894 -1.3165 H 0 0 0 0 0 0 0.9547 3.1323 1.3333 H 0 0 0 0 0 0 1.4451 3.4646 -0.3347 H 0 0 0 0 0 0 0.9459 4.7742 0.7261 H 0 0 0 0 0 0 -2.3419 -0.0595 2.1103 H 0 0 0 0 0 0 -2.4399 -1.2968 1.1111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M CHG 1 13 1 M END > ZINC03662005 > 17.4358 > 7.02872e-05 > 1 > ZINC03662005-623 $$$$ ZINC03766740 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -10.5938 6.5623 0.5193 C 0 0 0 0 0 0 -9.2391 5.8462 0.5228 C 0 0 0 0 0 0 -9.3664 4.3573 0.1715 C 0 0 0 0 0 0 -8.0604 3.7111 0.1846 N 0 0 0 0 0 0 -7.8642 2.4083 -0.0915 C 0 0 0 0 0 0 -8.8035 1.6601 -0.3685 O 0 0 0 0 0 0 -6.4365 1.8894 -0.0135 C 0 0 0 0 0 0 -6.1446 0.4802 0.0953 C 0 0 0 0 0 0 -4.7631 0.2264 0.1553 N 0 3 0 0 0 0 -4.0820 -0.9441 0.3026 C 0 0 0 0 0 0 -2.7528 -0.7055 0.3193 N 0 0 0 0 0 0 -2.0279 -1.3961 0.4707 H 0 0 0 0 0 0 -2.5527 0.6638 0.1800 C 0 0 0 0 0 0 -3.8139 1.2177 0.0946 C 0 0 0 0 0 0 -4.1568 2.5186 -0.0333 N 0 0 0 0 0 0 -5.4555 2.8365 -0.0815 N 0 0 0 0 0 0 -1.2248 1.3648 0.1840 C 0 0 0 0 0 0 -1.1275 2.5300 0.5506 O 0 0 0 0 0 0 -0.1743 0.6551 -0.2574 N 0 0 0 0 0 0 1.1778 1.2019 -0.3075 C 0 0 0 0 0 0 -7.0010 -0.5561 0.1542 N 0 0 0 0 0 0 -11.0695 6.5083 -0.4607 H 0 0 0 0 0 0 -11.2774 6.1233 1.2470 H 0 0 0 0 0 0 -10.4781 7.6171 0.7712 H 0 0 0 0 0 0 -8.7826 5.9599 1.5073 H 0 0 0 0 0 0 -8.5762 6.3421 -0.1881 H 0 0 0 0 0 0 -9.8201 4.2412 -0.8152 H 0 0 0 0 0 0 -10.0269 3.8578 0.8835 H 0 0 0 0 0 0 -7.2597 4.2851 0.4068 H 0 0 0 0 0 0 -4.5504 -1.9119 0.4164 H 0 0 0 0 0 0 -0.3008 -0.2638 -0.6474 H 0 0 0 0 0 0 1.8798 0.4599 -0.6889 H 0 0 0 0 0 0 1.2209 2.0755 -0.9608 H 0 0 0 0 0 0 1.5134 1.5073 0.6855 H 0 0 0 0 0 0 -6.7561 -1.4716 -0.1850 H 0 0 0 0 0 0 -7.9878 -0.3334 0.0209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M CHG 1 9 1 M END > ZINC03766740 > 134.314 > 6.30223e-05 > 1 > ZINC03766740-624 $$$$ ZINC03776714 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -9.3835 2.9670 0.1023 C 0 0 0 0 0 0 -7.8689 3.0222 0.3417 C 0 0 0 0 0 0 -7.3976 1.9978 1.3914 C 0 0 0 0 0 0 -5.8945 2.0682 1.6793 C 0 0 0 0 0 0 -5.1302 2.6109 0.8786 O 0 0 0 0 0 0 -5.4855 1.5110 2.8295 N 0 0 0 0 0 0 -4.1816 1.4168 3.3740 C 0 0 0 0 0 0 -2.9537 1.8941 2.8393 C 0 0 0 0 0 0 -1.9272 1.5619 3.7471 C 0 0 0 0 0 0 -0.5900 1.9135 3.4778 C 0 0 0 0 0 0 -0.3233 2.6047 2.2732 C 0 0 0 0 0 0 -1.3934 2.9133 1.3931 C 0 0 0 0 0 0 -1.1783 3.6544 0.0875 C 0 0 0 0 0 0 0.3948 1.6036 4.3344 N 0 0 0 0 0 0 -2.6309 0.9086 4.7570 N 0 0 0 0 0 0 -2.2278 0.5155 5.6000 H 0 0 0 0 0 0 -3.9835 0.8209 4.5343 N 0 0 0 0 0 0 -9.6944 1.9850 -0.2562 H 0 0 0 0 0 0 -9.9402 3.1825 1.0150 H 0 0 0 0 0 0 -9.6855 3.7001 -0.6469 H 0 0 0 0 0 0 -7.5935 4.0300 0.6568 H 0 0 0 0 0 0 -7.3546 2.8469 -0.6048 H 0 0 0 0 0 0 -7.6369 0.9887 1.0530 H 0 0 0 0 0 0 -7.9465 2.1571 2.3208 H 0 0 0 0 0 0 -6.2042 1.0935 3.4023 H 0 0 0 0 0 0 0.6861 2.8992 2.0191 H 0 0 0 0 0 0 -1.8405 3.2780 -0.6939 H 0 0 0 0 0 0 -0.1523 3.5405 -0.2652 H 0 0 0 0 0 0 -1.3750 4.7198 0.2161 H 0 0 0 0 0 0 1.3623 1.8457 4.1623 H 0 0 0 0 0 0 0.2299 1.1104 5.2012 H 0 0 0 0 0 0 -2.6554 2.5448 1.7190 N 0 3 0 0 0 0 -3.4608 2.7551 1.1008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 17 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 32 2 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03776714 > 1.00239 > 0.000126335 > 1 > ZINC03776714-625 $$$$ ZINC03790405 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.0728 -3.1633 1.1164 C 0 0 0 0 0 0 -2.7084 -3.2334 0.4163 C 0 0 0 0 0 0 -2.8593 -3.7006 -1.0407 C 0 0 0 0 0 0 -2.0378 -1.9450 0.4894 N 0 0 0 0 0 0 -0.7353 -1.6729 0.2952 C 0 0 0 0 0 0 0.3074 -2.6075 0.1175 C 0 0 0 0 0 0 1.6038 -2.1266 -0.1880 C 0 0 0 0 0 0 1.8214 -0.7381 -0.3406 C 0 0 0 0 0 0 0.7420 0.1511 -0.1593 C 0 0 0 0 0 0 0.8686 1.6480 -0.3810 C 0 0 0 0 0 0 1.9951 2.1408 -0.4369 O 0 0 0 0 0 0 -0.2327 2.4115 -0.5557 N 0 0 0 0 0 0 -1.5800 2.0023 -0.5669 C 0 0 0 0 0 0 -3.3097 1.0901 0.2166 N 0 0 0 0 0 0 -3.2350 0.8118 -1.0886 N 0 0 0 0 0 0 -2.1313 1.3675 -1.6090 N 0 0 0 0 0 0 -4.7356 -2.4432 0.6326 H 0 0 0 0 0 0 -4.5742 -4.1317 1.1023 H 0 0 0 0 0 0 -3.9696 -2.8657 2.1609 H 0 0 0 0 0 0 -2.0973 -3.9591 0.9539 H 0 0 0 0 0 0 -1.8947 -3.7982 -1.5392 H 0 0 0 0 0 0 -3.3528 -4.6718 -1.0937 H 0 0 0 0 0 0 -3.4581 -2.9969 -1.6223 H 0 0 0 0 0 0 -2.6447 -1.1265 0.3975 H 0 0 0 0 0 0 0.1241 -3.6688 0.1867 H 0 0 0 0 0 0 2.4198 -2.8182 -0.3361 H 0 0 0 0 0 0 2.7914 -0.3418 -0.6137 H 0 0 0 0 0 0 -0.0810 3.3934 -0.6983 H 0 0 0 0 0 0 -0.4335 -0.3823 0.2086 N 0 3 0 0 0 0 -1.2065 0.3114 0.2914 H 0 0 0 0 0 0 -2.2579 1.8351 0.5786 N 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 29 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 16 2 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 29 30 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03790405 > -84.9211 > 9.88402e-05 > 1 > ZINC03790405-626 $$$$ ZINC03807070 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.0481 2.4184 1.1233 C 0 0 0 0 0 0 3.2054 1.1629 1.2276 C 0 0 0 0 0 0 2.0051 0.9432 0.6552 C 0 0 0 0 0 0 1.2051 -0.3265 0.7646 C 0 0 1 0 0 0 0.8179 -0.4185 1.7802 H 0 0 0 0 0 0 0.0601 -0.0983 -0.2453 C 0 0 2 0 0 0 0.3765 -0.4052 -1.2452 H 0 0 0 0 0 0 -0.0933 1.3215 -0.2278 O 0 0 0 0 0 0 1.1775 1.8790 -0.1934 C 0 0 1 0 0 0 1.5926 1.9540 -1.2011 H 0 0 0 0 0 0 1.0274 3.2790 0.2969 N 0 0 0 0 0 0 1.4595 4.4176 -0.2856 C 0 0 0 0 0 0 1.1970 5.5651 0.3440 N 0 0 0 0 0 0 0.4876 5.1121 1.4409 C 0 0 0 0 0 0 0.3608 3.6933 1.4367 C 0 0 0 0 0 0 -0.3462 3.0355 2.4610 C 0 0 0 0 0 0 -0.9157 3.8116 3.4894 C 0 0 0 0 0 0 -0.1072 5.8355 2.5022 C 0 0 0 0 0 0 -0.0258 7.1700 2.5542 N 0 0 0 0 0 0 -1.2589 -0.7890 0.1393 C 0 0 0 0 0 0 -2.1933 -0.6699 -0.9164 O 0 0 0 0 0 0 1.9879 -1.4512 0.4209 O 0 0 0 0 0 0 5.0930 2.1417 0.9759 H 0 0 0 0 0 0 3.7634 3.0432 0.2796 H 0 0 0 0 0 0 3.9823 3.0031 2.0410 H 0 0 0 0 0 0 3.6344 0.3800 1.8372 H 0 0 0 0 0 0 2.0061 4.4001 -1.2184 H 0 0 0 0 0 0 -0.4609 1.9596 2.4373 H 0 0 0 0 0 0 -1.4821 3.3906 4.3138 H 0 0 0 0 0 0 0.4340 7.6451 1.7857 H 0 0 0 0 0 0 -0.5176 7.7492 3.2155 H 0 0 0 0 0 0 -1.0728 -1.8501 0.3131 H 0 0 0 0 0 0 -1.6722 -0.3743 1.0587 H 0 0 0 0 0 0 -2.9158 -1.2611 -0.7644 H 0 0 0 0 0 0 2.6490 -1.5997 1.0800 H 0 0 0 0 0 0 -0.7731 5.1615 3.4726 N 0 3 0 0 0 0 -1.2047 5.6797 4.2410 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 20 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 36 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03807070 > 4_S_22_6_3_5 > 6_R_8_4_20_7 > 9_R_8_11_3_10 > 58.7063 > 4.49212e-05 > 1 > 4_S_22_6_3_5 > 6_R_8_4_20_7 > 9_R_8_11_3_10 > 4_S_22_6_3_5 > 6_R_8_4_20_7 > 9_R_8_11_3_10 > ZINC03807070-627 $$$$ ZINC03812255 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.2579 6.0620 -2.8833 C 0 0 0 0 0 0 2.1049 6.5633 -3.7380 N 0 0 0 0 0 0 2.0342 5.7052 -4.8351 C 0 0 0 0 0 0 1.1243 4.6967 -4.5902 C 0 0 0 0 0 0 0.6262 4.9256 -3.3257 N 0 0 0 0 0 0 -0.3627 4.1031 -2.6502 C 0 0 0 0 0 0 0.2495 2.8096 -2.0788 C 0 0 1 0 0 0 0.5818 2.1942 -2.9175 H 0 0 0 0 0 0 1.4686 3.0207 -1.1703 C 0 0 0 0 0 0 1.5111 1.7578 -0.3147 C 0 0 0 0 0 0 0.0376 1.4809 -0.0159 C 0 0 1 0 0 0 -0.2736 2.0704 0.8486 H 0 0 0 0 0 0 -0.7344 1.9575 -1.2557 C 0 0 0 0 0 0 -0.1922 0.1143 0.2436 O 0 0 0 0 0 0 0.7855 3.6702 -5.4318 N 0 0 0 0 0 0 1.4261 3.6953 -6.5808 C 0 0 0 0 0 0 2.3583 4.6647 -6.9229 N 0 0 0 0 0 0 2.7278 5.7243 -6.0938 C 0 0 0 0 0 0 3.5669 6.5202 -6.5102 O 0 0 0 0 0 0 1.1563 2.7284 -7.4590 N 0 0 0 0 0 0 1.0792 6.5040 -1.9129 H 0 0 0 0 0 0 -1.1601 3.8660 -3.3566 H 0 0 0 0 0 0 -0.8180 4.6951 -1.8554 H 0 0 0 0 0 0 1.3208 3.8926 -0.5318 H 0 0 0 0 0 0 2.3887 3.1736 -1.7362 H 0 0 0 0 0 0 2.1129 1.8792 0.5865 H 0 0 0 0 0 0 1.9415 0.9425 -0.8992 H 0 0 0 0 0 0 -1.0874 1.1182 -1.8573 H 0 0 0 0 0 0 -1.6170 2.5225 -0.9536 H 0 0 0 0 0 0 0.2880 -0.1371 1.0184 H 0 0 0 0 0 0 2.8393 4.6697 -7.8058 H 0 0 0 0 0 0 1.5971 2.6655 -8.3626 H 0 0 0 0 0 0 0.4767 2.0332 -7.1839 H 0 0 0 0 0 0 1 21 1 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 33 1 0 0 0 20 32 1 0 0 0 M END > ZINC03812255 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > -10.0905 > 5.59997e-05 > 1 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > 7_S_6_13_9_8 > 11_S_14_13_10_12 > ZINC03812255-628 $$$$ ZINC03816983 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.6848 2.5741 -2.6250 C 0 0 0 0 0 0 1.8932 3.6830 -1.5742 C 0 0 1 0 0 0 0.8504 4.8030 -1.6699 C 0 0 1 0 0 0 -0.0975 4.3978 -2.0294 H 0 0 0 0 0 0 0.6928 5.2537 -0.2113 C 0 0 2 0 0 0 1.5318 5.8913 0.0766 H 0 0 0 0 0 0 0.7702 4.0211 0.4866 O 0 0 0 0 0 0 1.7637 3.2292 -0.0893 C 0 0 1 0 0 0 2.7019 3.2968 0.4664 H 0 0 0 0 0 0 1.3259 1.8119 0.0686 N 0 0 0 0 0 0 0.0608 1.3101 0.2679 C 0 0 0 0 0 0 -0.0127 0.0090 0.3512 N 0 0 0 0 0 0 1.3097 -0.4216 0.2337 C 0 0 0 0 0 0 2.1522 0.7126 0.0652 C 0 0 0 0 0 0 3.5039 0.7056 -0.0823 N 0 0 0 0 0 0 3.9888 -0.5351 -0.0571 C 0 0 0 0 0 0 3.3238 -1.6826 0.0891 N 0 0 0 0 0 0 1.9741 -1.6862 0.2419 C 0 0 0 0 0 0 1.3574 -2.8900 0.3904 N 0 0 0 0 0 0 2.0940 -4.1505 0.3217 C 0 0 0 0 0 0 -0.0714 -3.0182 0.6556 C 0 0 0 0 0 0 -0.6580 5.9199 0.1002 C 0 0 0 0 0 0 -0.5721 6.6327 1.3173 O 0 0 0 0 0 0 1.3079 5.8454 -2.5364 O 0 0 0 0 0 0 3.1374 4.2957 -1.8333 O 0 0 0 0 0 0 0.7164 2.0856 -2.5180 H 0 0 0 0 0 0 1.7332 2.9811 -3.6349 H 0 0 0 0 0 0 2.4573 1.8086 -2.5471 H 0 0 0 0 0 0 -0.8120 1.9437 0.3484 H 0 0 0 0 0 0 5.0608 -0.6232 -0.1714 H 0 0 0 0 0 0 2.7730 -4.2327 1.1710 H 0 0 0 0 0 0 1.4405 -5.0226 0.3239 H 0 0 0 0 0 0 2.6908 -4.1899 -0.5904 H 0 0 0 0 0 0 -0.6468 -2.6513 -0.1950 H 0 0 0 0 0 0 -0.3738 -4.0477 0.8461 H 0 0 0 0 0 0 -0.3472 -2.4291 1.5311 H 0 0 0 0 0 0 -0.9190 6.6317 -0.6837 H 0 0 0 0 0 0 -1.4575 5.1792 0.1461 H 0 0 0 0 0 0 -1.4372 6.9045 1.5859 H 0 0 0 0 0 0 0.6733 6.5477 -2.5423 H 0 0 0 0 0 0 2.8808 5.0899 -2.3018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03816983 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > 30.0791 > 5.94498e-05 > 1 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > 2_R_25_8_3_1 > 3_R_24_2_5_4 > 5_R_7_3_22_6 > 8_R_7_10_2_9 > ZINC03816983-629 $$$$ ZINC03816984 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.6459 2.6417 -2.6896 C 0 0 0 0 0 0 1.8842 3.6718 -1.5683 C 0 0 1 0 0 0 0.9523 4.8915 -1.6608 C 0 0 1 0 0 0 0.0298 4.6165 -2.1756 H 0 0 0 0 0 0 0.6380 5.2156 -0.1923 C 0 0 2 0 0 0 1.4630 5.7766 0.2530 H 0 0 0 0 0 0 0.5777 3.9200 0.3838 O 0 0 0 0 0 0 1.6271 3.1589 -0.1263 C 0 0 1 0 0 0 2.5083 3.2248 0.5170 H 0 0 0 0 0 0 1.2147 1.7288 -0.0623 N 0 0 0 0 0 0 -0.0261 1.2053 -0.0315 C 0 0 0 0 0 0 -0.1317 -0.1228 -0.0062 N 0 0 0 0 0 0 1.2042 -0.4987 0.0080 C 0 0 0 0 0 0 2.0581 0.6353 -0.0169 C 0 0 0 0 0 0 3.4173 0.6235 -0.0080 N 0 0 0 0 0 0 3.8921 -0.6209 0.0236 C 0 0 0 0 0 0 3.2163 -1.7708 0.0473 N 0 0 0 0 0 0 1.8613 -1.7481 0.0419 C 0 0 0 0 0 0 1.1525 -2.9312 0.0668 O 0 0 0 0 0 0 1.8915 -4.1455 0.1056 C 0 0 0 0 0 0 -0.7105 5.9253 0.0212 C 0 0 0 0 0 0 -0.7399 6.5371 1.2951 O 0 0 0 0 0 0 1.5963 5.9695 -2.3439 O 0 0 0 0 0 0 3.1912 4.1713 -1.7081 O 0 0 0 0 0 0 0.6338 2.2383 -2.6679 H 0 0 0 0 0 0 1.7887 3.0998 -3.6686 H 0 0 0 0 0 0 2.3474 1.8098 -2.6212 H 0 0 0 0 0 0 -0.9033 1.8373 -0.0393 H 0 0 0 0 0 0 4.9690 -0.7106 0.0303 H 0 0 0 0 0 0 1.2021 -4.9890 0.1241 H 0 0 0 0 0 0 2.5255 -4.2532 -0.7757 H 0 0 0 0 0 0 2.5130 -4.2041 1.0003 H 0 0 0 0 0 0 -0.8485 6.7080 -0.7255 H 0 0 0 0 0 0 -1.5400 5.2249 -0.0861 H 0 0 0 0 0 0 -1.6218 6.8179 1.4890 H 0 0 0 0 0 0 1.0489 6.7399 -2.2917 H 0 0 0 0 0 0 3.0386 5.0397 -2.0835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03816984 > 2_R_24_8_3_1 > 3_R_23_2_5_4 > 5_R_7_3_21_6 > 8_R_7_10_2_9 > -16.5255 > 3.18078e-05 > 1 > 2_R_24_8_3_1 > 3_R_23_2_5_4 > 5_R_7_3_21_6 > 8_R_7_10_2_9 > 2_R_24_8_3_1 > 3_R_23_2_5_4 > 5_R_7_3_21_6 > 8_R_7_10_2_9 > ZINC03816984-630 $$$$ ZINC03828794 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.5172 -5.9816 -0.4029 C 0 0 0 0 0 0 0.5880 -4.5644 -0.3007 O 0 0 0 0 0 0 -0.5225 -3.8913 0.1639 C 0 0 0 0 0 0 -1.7441 -4.5152 0.5280 C 0 0 0 0 0 0 -2.8280 -3.7423 0.9963 C 0 0 0 0 0 0 -2.6870 -2.3462 1.1212 C 0 0 0 0 0 0 -1.4832 -1.7125 0.7711 C 0 0 0 0 0 0 -0.4188 -2.4882 0.2747 C 0 0 0 0 0 0 0.8364 -1.8838 -0.0946 N 0 0 0 0 0 0 0.9466 -0.7894 -0.8758 C 0 0 0 0 0 0 -0.0411 1.0157 -2.2826 C 0 0 0 0 0 0 1.2200 1.8077 -1.9311 C 0 0 0 0 0 0 2.4388 0.8818 -1.9532 C 0 0 0 0 0 0 2.1798 -0.2983 -1.1109 N 0 0 0 0 0 0 -4.0387 -1.3080 1.6556 S 0 0 0 0 0 0 -4.0518 -1.3245 3.1215 O 0 0 0 0 0 0 -3.9774 -0.0495 0.9007 O 0 0 0 0 0 0 -5.4306 -2.1386 1.1487 N 0 0 0 0 0 0 1.4687 -6.3658 -0.7709 H 0 0 0 0 0 0 0.3304 -6.4444 0.5674 H 0 0 0 0 0 0 -0.2562 -6.2941 -1.1061 H 0 0 0 0 0 0 -1.8789 -5.5844 0.4541 H 0 0 0 0 0 0 -3.7605 -4.2185 1.2622 H 0 0 0 0 0 0 -1.4016 -0.6423 0.8977 H 0 0 0 0 0 0 1.6487 -2.4852 -0.0452 H 0 0 0 0 0 0 -0.0095 0.7017 -3.3270 H 0 0 0 0 0 0 -0.9340 1.6297 -2.1556 H 0 0 0 0 0 0 1.3587 2.6163 -2.6507 H 0 0 0 0 0 0 1.1150 2.2823 -0.9540 H 0 0 0 0 0 0 3.3296 1.4051 -1.6029 H 0 0 0 0 0 0 2.6388 0.5491 -2.9729 H 0 0 0 0 0 0 2.9935 -0.7239 -0.6849 H 0 0 0 0 0 0 -5.6744 -2.8315 1.8541 H 0 0 0 0 0 0 -6.1888 -1.4640 1.0566 H 0 0 0 0 0 0 -0.1248 -0.1809 -1.4303 N 0 3 0 0 0 0 -1.0505 -0.5683 -1.2960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 35 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03828794 > -8.94818 > 5.7362e-05 > 1 > ZINC03828794-631 $$$$ ZINC03848237 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.3832 6.1893 0.9818 C 0 0 0 0 0 0 -4.0563 5.4459 0.8218 C 0 0 0 0 0 0 -4.3399 4.0604 0.7089 O 0 0 0 0 0 0 -3.3120 3.1990 0.3888 C 0 0 0 0 0 0 -1.9461 3.5723 0.4248 C 0 0 0 0 0 0 -0.9366 2.6490 0.0917 C 0 0 0 0 0 0 -1.2680 1.3269 -0.2818 C 0 0 0 0 0 0 -2.6288 0.9539 -0.3128 C 0 0 0 0 0 0 -3.6460 1.8755 0.0161 C 0 0 0 0 0 0 -5.0982 1.4172 -0.0481 C 0 0 0 0 0 0 -5.5949 1.1645 -1.4666 C 0 0 0 0 0 0 -6.0173 2.1535 -2.2929 C 0 0 0 0 0 0 -6.4735 1.9432 -3.5939 N 0 0 0 0 0 0 -6.4975 0.7297 -4.0382 C 0 0 0 0 0 0 -6.0911 -0.3438 -3.2456 N 0 0 0 0 0 0 -5.6452 -0.2147 -1.9764 C 0 0 0 0 0 0 -5.3218 -1.2172 -1.3407 O 0 0 0 0 0 0 -6.9167 0.3755 -5.2997 N 0 0 0 0 0 0 -6.0538 3.4543 -1.9832 O 0 0 0 0 0 0 -0.2274 0.3239 -0.6498 C 0 0 0 0 0 0 -0.4832 -0.8128 -1.0433 O 0 0 0 0 0 0 1.2342 0.7409 -0.5278 C 0 0 0 0 0 0 -5.2232 7.2637 1.0685 H 0 0 0 0 0 0 -6.0311 6.0121 0.1229 H 0 0 0 0 0 0 -5.9121 5.8532 1.8737 H 0 0 0 0 0 0 -3.4213 5.6342 1.6885 H 0 0 0 0 0 0 -3.5398 5.8056 -0.0696 H 0 0 0 0 0 0 -1.6446 4.5677 0.7107 H 0 0 0 0 0 0 0.0904 2.9790 0.1297 H 0 0 0 0 0 0 -2.9001 -0.0553 -0.5936 H 0 0 0 0 0 0 -5.2060 0.5164 0.5569 H 0 0 0 0 0 0 -5.7572 2.1492 0.4174 H 0 0 0 0 0 0 -6.1172 -1.2850 -3.5966 H 0 0 0 0 0 0 -6.9371 -0.5590 -5.6764 H 0 0 0 0 0 0 -7.2312 1.0707 -5.9611 H 0 0 0 0 0 0 -6.3579 3.9069 -2.7538 H 0 0 0 0 0 0 1.8841 -0.0966 -0.7805 H 0 0 0 0 0 0 1.4518 1.5629 -1.2088 H 0 0 0 0 0 0 1.4558 1.0520 0.4925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03848237 > -15.4544 > 0.00018435 > 1 > ZINC03848237-632 $$$$ ZINC03848291 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.4225 0.5368 1.0822 C 0 0 0 0 0 0 -6.6030 0.4684 -0.0746 O 0 0 0 0 0 0 -5.2867 0.8710 0.0266 C 0 0 0 0 0 0 -4.7191 1.4075 1.2083 C 0 0 0 0 0 0 -3.3636 1.8024 1.2625 C 0 0 0 0 0 0 -2.5665 1.6757 0.0952 C 0 0 0 0 0 0 -3.1280 1.1327 -1.0796 C 0 0 0 0 0 0 -4.4824 0.7245 -1.1242 C 0 0 0 0 0 0 -5.0810 0.1894 -2.2467 O 0 0 0 0 0 0 -4.2632 -0.1197 -3.3649 C 0 0 0 0 0 0 -1.1552 2.1129 0.0416 C 0 0 0 0 0 0 -0.6651 3.2931 0.4508 C 0 0 0 0 0 0 0.6945 3.3243 0.3109 N 0 0 0 0 0 0 1.1366 4.1670 -0.0358 H 0 0 0 0 0 0 1.0598 2.1103 -0.2313 N 0 0 0 0 0 0 2.0295 1.8835 -0.3980 H 0 0 0 0 0 0 -0.0092 1.3203 -0.3955 C 0 0 0 0 0 0 0.0212 0.1776 -0.8411 O 0 0 0 0 0 0 -2.7816 2.3335 2.5711 C 0 0 0 0 0 0 -3.5464 2.0231 3.7210 O 0 0 0 0 0 0 -7.0228 -0.0761 1.8913 H 0 0 0 0 0 0 -7.5385 1.5646 1.4282 H 0 0 0 0 0 0 -8.4151 0.1568 0.8412 H 0 0 0 0 0 0 -5.3171 1.5170 2.0986 H 0 0 0 0 0 0 -2.4957 1.0415 -1.9490 H 0 0 0 0 0 0 -3.8389 0.7818 -3.8084 H 0 0 0 0 0 0 -3.4583 -0.8050 -3.0949 H 0 0 0 0 0 0 -4.8690 -0.6078 -4.1281 H 0 0 0 0 0 0 -1.1811 4.1631 0.8317 H 0 0 0 0 0 0 -1.7813 1.9234 2.7166 H 0 0 0 0 0 0 -2.6864 3.4173 2.5034 H 0 0 0 0 0 0 -3.0820 2.3290 4.4852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03848291 > 42.0149 > 6.154e-05 > 1 > ZINC03848291-633 $$$$ ZINC03848581 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.8587 2.7843 -4.8039 C 0 0 0 0 0 0 -2.1267 2.4413 -3.5255 C 0 0 0 0 0 0 -1.7430 3.3270 -2.6640 N 0 0 0 0 0 0 -1.0883 2.8596 -1.5260 C 0 0 0 0 0 0 -0.8240 1.5484 -1.2778 C 0 0 0 0 0 0 -1.2466 0.5651 -2.2931 C 0 0 0 0 0 0 -1.8931 1.0782 -3.3593 N 0 0 0 0 0 0 -1.0406 -0.6463 -2.2396 O 0 0 0 0 0 0 -0.1298 1.0392 -0.0118 C 0 0 0 0 0 0 -0.7013 1.6176 1.2819 C 0 0 0 0 0 0 0.0424 2.3310 2.1668 C 0 0 0 0 0 0 -0.4515 2.8658 3.3556 N 0 0 0 0 0 0 -1.7008 2.6554 3.6184 C 0 0 0 0 0 0 -2.5369 1.9269 2.7741 N 0 0 0 0 0 0 -2.1197 1.3849 1.6119 C 0 0 0 0 0 0 -2.9149 0.7526 0.9181 O 0 0 0 0 0 0 -2.3884 3.1696 4.8636 C 0 0 0 0 0 0 1.3410 2.6188 2.0256 O 0 0 0 0 0 0 -0.7625 3.8815 -0.7270 O 0 0 0 0 0 0 -2.2507 3.4538 -5.4126 H 0 0 0 0 0 0 -3.0880 1.8971 -5.3946 H 0 0 0 0 0 0 -3.7950 3.2919 -4.5710 H 0 0 0 0 0 0 -2.1996 0.4205 -4.0556 H 0 0 0 0 0 0 -0.2069 -0.0461 0.0600 H 0 0 0 0 0 0 0.9326 1.2624 -0.0996 H 0 0 0 0 0 0 -3.5022 1.7820 3.0160 H 0 0 0 0 0 0 -1.8955 2.7726 5.7513 H 0 0 0 0 0 0 -2.3280 4.2576 4.8989 H 0 0 0 0 0 0 -3.4398 2.8834 4.8985 H 0 0 0 0 0 0 1.5835 3.1472 2.7697 H 0 0 0 0 0 0 -1.0462 4.6685 -1.1653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03848581 > -43.4639 > 0.000121623 > 1 > ZINC03848581-634 $$$$ ZINC03848602 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.4611 3.8519 7.5263 C 0 0 0 0 0 0 -4.9561 4.0371 7.6415 C 0 0 0 0 0 0 -4.4278 4.2208 8.7374 O 0 0 0 0 0 0 -4.2454 3.9852 6.5136 N 0 0 0 0 0 0 -2.8632 4.0940 6.5480 N 0 0 0 0 0 0 -2.1336 3.5156 5.5822 C 0 0 0 0 0 0 -0.7798 3.2324 5.7941 C 0 0 0 0 0 0 -0.0448 2.6335 4.7592 C 0 0 0 0 0 0 -0.6999 2.3375 3.5359 C 0 0 0 0 0 0 -2.0650 2.6596 3.4045 C 0 0 0 0 0 0 -2.7574 3.2361 4.4195 N 0 0 0 0 0 0 -2.7106 2.3597 2.1692 N 0 0 0 0 0 0 -2.0865 1.7073 1.1479 C 0 0 0 0 0 0 -2.7028 1.3913 0.1248 O 0 0 0 0 0 0 -0.7598 1.4113 1.2763 N 0 0 0 0 0 0 -0.0089 1.6956 2.3696 C 0 0 0 0 0 0 1.1978 1.4417 2.4545 O 0 0 0 0 0 0 -0.1148 0.7365 0.1298 C 0 0 0 0 0 0 -4.1277 2.7423 2.0361 C 0 0 0 0 0 0 1.2763 2.3668 4.9937 O 0 0 0 0 0 0 -6.6939 2.8744 7.1043 H 0 0 0 0 0 0 -6.9278 3.9201 8.5092 H 0 0 0 0 0 0 -6.8925 4.6235 6.8889 H 0 0 0 0 0 0 -4.6168 3.7827 5.5940 H 0 0 0 0 0 0 -2.4738 4.2044 7.4776 H 0 0 0 0 0 0 -0.2958 3.4665 6.7316 H 0 0 0 0 0 0 -0.6071 -0.2157 -0.0753 H 0 0 0 0 0 0 0.9456 0.5164 0.2593 H 0 0 0 0 0 0 -0.1980 1.3517 -0.7677 H 0 0 0 0 0 0 -4.2740 3.7769 2.3482 H 0 0 0 0 0 0 -4.5243 2.6720 1.0224 H 0 0 0 0 0 0 -4.7426 2.1083 2.6753 H 0 0 0 0 0 0 1.7026 1.9749 4.2363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03848602 > -65.8793 > 7.53355e-05 > 1 > ZINC03848602-635 $$$$ ZINC03848980 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.5268 8.3638 2.1227 C 0 0 0 0 0 0 -0.8286 7.1403 2.9812 C 0 0 0 0 0 0 -0.9583 7.2910 4.1950 O 0 0 0 0 0 0 -0.9499 5.8228 2.2930 C 0 0 0 0 0 0 -0.7075 5.6738 0.9090 C 0 0 0 0 0 0 -0.8233 4.4122 0.2947 C 0 0 0 0 0 0 -1.1794 3.2662 1.0480 C 0 0 0 0 0 0 -1.4191 3.4129 2.4354 C 0 0 0 0 0 0 -1.3080 4.6824 3.0429 C 0 0 0 0 0 0 -1.7981 2.2174 3.3027 C 0 0 0 0 0 0 -0.7804 1.9044 4.3934 C 0 0 0 0 0 0 0.3806 1.2456 4.1552 C 0 0 0 0 0 0 1.3263 0.9488 5.1362 N 0 0 0 0 0 0 1.0788 1.3233 6.3484 C 0 0 0 0 0 0 -0.0990 1.9951 6.6766 N 0 0 0 0 0 0 -1.0601 2.3092 5.7801 C 0 0 0 0 0 0 -2.0762 2.8919 6.1566 O 0 0 0 0 0 0 1.9213 1.1039 7.4135 N 0 0 0 0 0 0 0.7792 0.7958 2.9602 O 0 0 0 0 0 0 -1.3114 2.0090 0.4959 O 0 0 0 0 0 0 -0.9438 1.8214 -0.8618 C 0 0 0 0 0 0 -1.2881 8.4838 1.3527 H 0 0 0 0 0 0 -0.5189 9.2612 2.7409 H 0 0 0 0 0 0 0.4493 8.2632 1.6497 H 0 0 0 0 0 0 -0.4294 6.5175 0.2958 H 0 0 0 0 0 0 -0.6332 4.3511 -0.7653 H 0 0 0 0 0 0 -1.5018 4.7809 4.1027 H 0 0 0 0 0 0 -2.7794 2.4053 3.7395 H 0 0 0 0 0 0 -1.9240 1.3200 2.6984 H 0 0 0 0 0 0 -0.2855 2.2797 7.6221 H 0 0 0 0 0 0 1.7608 1.3939 8.3652 H 0 0 0 0 0 0 2.8044 0.6292 7.2929 H 0 0 0 0 0 0 1.6308 0.4083 3.0872 H 0 0 0 0 0 0 -1.0448 0.7668 -1.1174 H 0 0 0 0 0 0 0.0949 2.1047 -1.0369 H 0 0 0 0 0 0 -1.5933 2.3862 -1.5316 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03848980 > -13.5482 > 0.00017208 > 1 > ZINC03848980-636 $$$$ ZINC03849620 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.5313 -3.1544 -0.4904 C 0 0 0 0 0 0 -3.5991 -1.9934 -0.1177 C 0 0 0 0 0 0 -4.1555 -1.1940 1.0701 C 0 0 0 0 0 0 -2.2572 -2.4860 0.1622 N 0 0 0 0 0 0 -1.0586 -1.8219 0.0364 C 0 0 0 0 0 0 -0.0031 -2.5422 0.3643 N 0 0 0 0 0 0 1.1150 -1.8605 0.2263 C 0 0 0 0 0 0 1.2726 -0.6114 -0.1671 N 0 0 0 0 0 0 0.1117 -0.0271 -0.4606 C 0 0 0 0 0 0 -1.0959 -0.5700 -0.3802 N 0 0 0 0 0 0 0.1025 1.2454 -0.9263 O 0 0 0 0 0 0 1.1948 2.0569 -0.7201 C 0 0 0 0 0 0 1.7303 2.3230 0.5614 C 0 0 0 0 0 0 2.7998 3.2336 0.6457 C 0 0 0 0 0 0 3.2417 3.8313 -0.5512 C 0 0 0 0 0 0 2.6656 3.5604 -1.7428 N 0 0 0 0 0 0 1.6471 2.6955 -1.8264 N 0 0 0 0 0 0 4.2734 4.7158 -0.5237 O 0 0 0 0 0 0 2.2506 -2.5549 0.5553 N 0 0 0 0 0 0 3.6221 -2.0891 0.4255 C 0 0 0 0 0 0 -4.6420 -3.8638 0.3304 H 0 0 0 0 0 0 -5.5265 -2.7877 -0.7449 H 0 0 0 0 0 0 -4.1567 -3.6989 -1.3581 H 0 0 0 0 0 0 -3.5349 -1.3251 -0.9787 H 0 0 0 0 0 0 -4.2314 -1.8073 1.9684 H 0 0 0 0 0 0 -3.5191 -0.3390 1.3014 H 0 0 0 0 0 0 -5.1497 -0.8049 0.8482 H 0 0 0 0 0 0 -2.1601 -3.4396 0.4703 H 0 0 0 0 0 0 1.3400 1.8374 1.4423 H 0 0 0 0 0 0 3.2544 3.4599 1.5973 H 0 0 0 0 0 0 4.6298 4.8415 0.3382 H 0 0 0 0 0 0 2.0882 -3.5113 0.8282 H 0 0 0 0 0 0 3.7862 -1.2143 1.0556 H 0 0 0 0 0 0 4.3245 -2.8683 0.7210 H 0 0 0 0 0 0 3.8296 -1.8073 -0.6077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03849620 > -187.509 > 8.38095e-05 > 1 > ZINC03849620-637 $$$$ ZINC03850709 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.6849 -6.5433 1.0145 C 0 0 0 0 0 0 -1.6767 -5.1551 1.4780 N 0 0 0 0 0 0 -1.4001 -4.1109 0.5549 C 0 0 0 0 0 0 -1.3985 -2.8315 1.0015 C 0 0 0 0 0 0 -1.6538 -2.4924 2.4002 C 0 0 0 0 0 0 -1.6217 -1.3422 2.8299 O 0 0 0 0 0 0 -1.9116 -3.5631 3.1741 N 0 0 0 0 0 0 -2.1002 -3.3833 4.1454 H 0 0 0 0 0 0 -1.9386 -4.8667 2.7911 C 0 0 0 0 0 0 -2.1900 -5.7363 3.6231 O 0 0 0 0 0 0 -1.1145 -2.0078 -0.0856 N 0 0 0 0 0 0 -0.9404 -2.8749 -1.1105 C 0 0 0 0 0 0 -1.1019 -4.1610 -0.8016 N 0 0 0 0 0 0 -0.6113 -2.4199 -2.3759 N 0 0 0 0 0 0 -0.4289 -3.1263 -3.6277 C 0 0 0 0 0 0 -1.7171 -3.2124 -4.4131 C 0 0 0 0 0 0 -1.8854 -2.7154 -5.6473 C 0 0 0 0 0 0 -1.0110 -0.5548 -0.1190 C 0 0 0 0 0 0 0.4111 -0.0854 0.2122 C 0 0 0 0 0 0 0.5228 1.2928 -0.0746 O 0 0 0 0 0 0 -2.6649 -6.9931 1.1778 H 0 0 0 0 0 0 -1.4550 -6.6288 -0.0477 H 0 0 0 0 0 0 -0.9466 -7.1317 1.5607 H 0 0 0 0 0 0 -0.5730 -1.4160 -2.4696 H 0 0 0 0 0 0 0.3417 -2.6284 -4.2173 H 0 0 0 0 0 0 -0.0730 -4.1371 -3.4212 H 0 0 0 0 0 0 -2.5384 -3.7186 -3.9240 H 0 0 0 0 0 0 -2.8319 -2.8113 -6.1592 H 0 0 0 0 0 0 -1.0844 -2.2073 -6.1640 H 0 0 0 0 0 0 -1.7324 -0.1206 0.5733 H 0 0 0 0 0 0 -1.3077 -0.2036 -1.1075 H 0 0 0 0 0 0 1.1487 -0.6309 -0.3790 H 0 0 0 0 0 0 0.6359 -0.2662 1.2647 H 0 0 0 0 0 0 1.3566 1.6082 0.2440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03850709 > -48.4335 > 0.000176527 > 1 > ZINC03850709-638 $$$$ ZINC03850709 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.5042 -6.6501 1.1972 C 0 0 0 0 0 0 -1.4738 -5.2541 1.6464 N 0 0 0 0 0 0 -1.4241 -4.1875 0.7098 C 0 0 0 0 0 0 -1.4005 -2.9010 1.1188 C 0 0 0 0 0 0 -1.4098 -2.5903 2.5793 C 0 0 0 0 0 0 -1.3556 -1.4441 3.0077 O 0 0 0 0 0 0 -1.4684 -3.6779 3.3687 N 0 0 0 0 0 0 -1.4837 -3.5079 4.3627 H 0 0 0 0 0 0 -1.5025 -4.9775 2.9863 C 0 0 0 0 0 0 -1.5540 -5.8618 3.8305 O 0 0 0 0 0 0 -1.3664 -2.0937 0.0096 N 0 0 0 0 0 0 -1.3490 -2.9024 -1.0692 C 0 0 0 0 0 0 -1.2957 -2.4959 -2.3369 N 0 0 0 0 0 0 -1.1938 -3.3397 -3.5147 C 0 0 0 0 0 0 -1.4851 -2.5580 -4.7736 C 0 0 0 0 0 0 -0.5928 -2.3512 -5.7526 C 0 0 0 0 0 0 -1.3579 -0.6227 -0.0696 C 0 0 0 0 0 0 0.0637 -0.0473 -0.1348 C 0 0 0 0 0 0 -0.0404 1.3053 -0.5064 O 0 0 0 0 0 0 -0.6587 -7.2042 1.6105 H 0 0 0 0 0 0 -2.4165 -7.1424 1.5406 H 0 0 0 0 0 0 -1.4640 -6.7538 0.1136 H 0 0 0 0 0 0 -1.2339 -1.5030 -2.5432 H 0 0 0 0 0 0 -0.1916 -3.7688 -3.5738 H 0 0 0 0 0 0 -1.9038 -4.1662 -3.4576 H 0 0 0 0 0 0 -2.4824 -2.1511 -4.8794 H 0 0 0 0 0 0 -0.8583 -1.7856 -6.6351 H 0 0 0 0 0 0 0.4144 -2.7385 -5.6958 H 0 0 0 0 0 0 -1.8990 -0.2140 0.7848 H 0 0 0 0 0 0 -1.9324 -0.3254 -0.9490 H 0 0 0 0 0 0 0.6737 -0.5679 -0.8747 H 0 0 0 0 0 0 0.5637 -0.1323 0.8317 H 0 0 0 0 0 0 0.8067 1.7255 -0.4378 H 0 0 0 0 0 0 -1.3892 -4.1836 -0.6596 N 0 3 0 0 0 0 -1.3944 -4.9837 -1.2774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03850709 > -26.8459 > 0.000181847 > 1 > ZINC03850709-639 $$$$ ZINC03854471 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.9485 5.7044 -0.8042 C 0 0 0 0 0 0 -3.4968 5.3060 0.4685 C 0 0 0 0 0 0 -2.3789 4.4530 0.6057 C 0 0 0 0 0 0 -1.7247 4.0039 -0.5626 C 0 0 0 0 0 0 -2.1723 4.4024 -1.8363 C 0 0 0 0 0 0 -3.2797 5.2635 -1.9696 C 0 0 0 0 0 0 -3.6816 5.6032 -3.2889 N 0 0 0 0 0 0 -4.4042 6.6488 -3.7227 C 0 0 0 0 0 0 -4.8624 7.5071 -2.9740 O 0 0 0 0 0 0 -4.6540 6.6824 -5.1626 C 0 0 0 0 0 0 -3.8664 6.2885 -6.1955 C 0 0 0 0 0 0 -2.5469 5.6916 -6.1133 C 0 0 0 0 0 0 -2.2126 4.7590 -5.3935 O 0 0 0 0 0 0 -1.6959 6.2348 -6.9698 N 0 0 0 0 0 0 -1.9426 4.0643 1.8268 N 0 0 0 0 0 0 -2.0779 4.8611 3.0473 C 0 0 0 0 0 0 -2.9662 4.1395 4.0779 C 0 0 0 0 0 0 -2.4204 2.8536 4.3598 O 0 0 0 0 0 0 -2.3548 2.0416 3.1902 C 0 0 0 0 0 0 -1.4658 2.7124 2.1230 C 0 0 0 0 0 0 -4.8177 6.3417 -0.8618 H 0 0 0 0 0 0 -4.0403 5.6500 1.3346 H 0 0 0 0 0 0 -0.8591 3.3630 -0.4947 H 0 0 0 0 0 0 -1.6497 4.0474 -2.7132 H 0 0 0 0 0 0 -3.2602 5.0453 -4.0287 H 0 0 0 0 0 0 -5.6089 7.1057 -5.4353 H 0 0 0 0 0 0 -4.2759 6.4316 -7.1846 H 0 0 0 0 0 0 -1.9716 7.0094 -7.5510 H 0 0 0 0 0 0 -0.7560 5.8712 -6.9941 H 0 0 0 0 0 0 -1.0844 5.0129 3.4713 H 0 0 0 0 0 0 -2.4658 5.8583 2.8398 H 0 0 0 0 0 0 -3.9893 4.0440 3.7104 H 0 0 0 0 0 0 -3.0120 4.7149 5.0027 H 0 0 0 0 0 0 -3.3593 1.8688 2.8003 H 0 0 0 0 0 0 -1.9475 1.0667 3.4585 H 0 0 0 0 0 0 -1.4570 2.0869 1.2304 H 0 0 0 0 0 0 -0.4360 2.7686 2.4782 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03854471 > -21.8535 > 0.000126721 > 1 > ZINC03854471-640 $$$$ ZINC03854581 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.3913 -0.6528 0.0911 C 0 0 0 0 0 0 -0.9681 -1.0908 -0.2371 C 0 0 0 0 0 0 -0.0356 -0.2358 -0.7591 C 0 0 0 0 0 0 -0.1756 1.1685 -1.1418 C 0 0 0 0 0 0 -1.2891 1.8764 -1.4049 C 0 0 0 0 0 0 1.0796 1.6644 -1.3537 N 0 0 0 0 0 0 1.2194 2.3760 -2.0584 H 0 0 0 0 0 0 1.9737 0.6202 -1.2854 N 0 0 0 0 0 0 2.9537 0.7719 -1.4714 H 0 0 0 0 0 0 1.3871 -0.5420 -0.9761 C 0 0 0 0 0 0 2.0096 -1.5969 -0.9011 O 0 0 0 0 0 0 -0.7437 -2.5833 0.0615 C 0 0 0 0 0 0 -0.8409 -2.9127 1.5524 C 0 0 0 0 0 0 -1.8192 -3.6757 2.1286 C 0 0 0 0 0 0 -3.0289 -4.2763 1.5641 C 0 0 0 0 0 0 -3.7035 -3.9783 0.4387 C 0 0 0 0 0 0 -3.5063 -5.1694 2.4823 N 0 0 0 0 0 0 -4.5038 -5.3150 2.5606 H 0 0 0 0 0 0 -2.7657 -5.0463 3.6360 N 0 0 0 0 0 0 -2.9941 -5.5928 4.4527 H 0 0 0 0 0 0 -1.7691 -4.1622 3.5151 C 0 0 0 0 0 0 -1.0005 -3.8933 4.4347 O 0 0 0 0 0 0 0.3816 -2.3966 2.3096 C 0 0 0 0 0 0 -3.0300 -0.7219 -0.7893 H 0 0 0 0 0 0 -2.8325 -1.2644 0.8759 H 0 0 0 0 0 0 -2.4135 0.3616 0.4853 H 0 0 0 0 0 0 -2.2826 1.4657 -1.3373 H 0 0 0 0 0 0 -1.2242 2.9045 -1.7298 H 0 0 0 0 0 0 -1.4135 -3.1787 -0.5460 H 0 0 0 0 0 0 0.2231 -2.9483 -0.2667 H 0 0 0 0 0 0 -3.4099 -3.2105 -0.2548 H 0 0 0 0 0 0 -4.6182 -4.4990 0.1966 H 0 0 0 0 0 0 0.1246 -2.0235 3.3000 H 0 0 0 0 0 0 1.1228 -3.1893 2.4139 H 0 0 0 0 0 0 0.8580 -1.5662 1.7904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854581 > 81.8156 > 9.66697e-05 > 1 > ZINC03854581-641 $$$$ ZINC03854582 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3483 0.9434 0.1552 C 0 0 0 0 0 0 -0.5980 1.9370 1.2950 C 0 0 0 0 0 0 -1.7448 2.6698 1.4286 C 0 0 0 0 0 0 -2.1074 3.6654 2.4365 C 0 0 0 0 0 0 -1.3221 4.3426 3.2939 C 0 0 0 0 0 0 -3.4388 3.9340 2.2870 N 0 0 0 0 0 0 -3.7836 4.8652 2.4784 H 0 0 0 0 0 0 -3.8904 3.2797 1.1629 N 0 0 0 0 0 0 -4.8488 3.3783 0.8634 H 0 0 0 0 0 0 -2.9432 2.5299 0.5874 C 0 0 0 0 0 0 -3.1445 1.8689 -0.4274 O 0 0 0 0 0 0 0.5212 1.9700 2.3470 C 0 0 0 0 0 0 1.3895 0.7123 2.4193 C 0 0 0 0 0 0 2.6541 0.6181 1.9110 C 0 0 0 0 0 0 3.4211 1.5646 1.1042 C 0 0 0 0 0 0 2.9945 2.6172 0.3830 C 0 0 0 0 0 0 4.7108 1.1139 1.0628 N 0 0 0 0 0 0 5.2560 1.2614 0.2239 H 0 0 0 0 0 0 4.7573 -0.1240 1.6672 N 0 0 0 0 0 0 5.6214 -0.6435 1.7048 H 0 0 0 0 0 0 3.5750 -0.4957 2.1724 C 0 0 0 0 0 0 3.3997 -1.5634 2.7534 O 0 0 0 0 0 0 0.7114 -0.3790 3.2449 C 0 0 0 0 0 0 -0.6099 -0.0676 0.4681 H 0 0 0 0 0 0 0.6972 0.9433 -0.1475 H 0 0 0 0 0 0 -0.8972 1.1709 -0.7548 H 0 0 0 0 0 0 -0.2562 4.2041 3.3609 H 0 0 0 0 0 0 -1.7422 5.0889 3.9520 H 0 0 0 0 0 0 1.1316 2.8610 2.2307 H 0 0 0 0 0 0 0.0713 2.0676 3.3344 H 0 0 0 0 0 0 1.9614 2.9185 0.3272 H 0 0 0 0 0 0 3.6872 3.1959 -0.2100 H 0 0 0 0 0 0 0.9709 -1.3817 2.9093 H 0 0 0 0 0 0 0.9785 -0.2812 4.2972 H 0 0 0 0 0 0 -0.3737 -0.3082 3.1634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854582 > 81.3994 > 0.000149321 > 1 > ZINC03854582-642 $$$$ ZINC03854583 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.8437 3.8892 0.1844 C 0 0 0 0 0 0 1.3344 4.0931 0.1411 C 0 0 0 0 0 0 0.4538 3.0787 -0.1165 C 0 0 0 0 0 0 0.7167 1.6667 -0.3954 C 0 0 0 0 0 0 1.8700 1.0525 -0.7166 C 0 0 0 0 0 0 -0.4847 1.0156 -0.3886 N 0 0 0 0 0 0 -0.6297 0.2429 -1.0246 H 0 0 0 0 0 0 -1.4847 1.9505 -0.2503 N 0 0 0 0 0 0 -2.4537 1.6703 -0.2680 H 0 0 0 0 0 0 -1.0125 3.1943 -0.1097 C 0 0 0 0 0 0 -1.7476 4.1710 0.0013 O 0 0 0 0 0 0 0.9666 5.5637 0.3811 C 0 0 0 0 0 0 1.2015 5.9768 1.8418 C 0 0 0 0 0 0 2.1643 6.8418 2.2839 C 0 0 0 0 0 0 2.4800 7.2596 3.6483 C 0 0 0 0 0 0 2.1537 6.6775 4.8165 C 0 0 0 0 0 0 3.3352 8.3220 3.5649 N 0 0 0 0 0 0 4.0416 8.4445 4.2779 H 0 0 0 0 0 0 3.6951 8.4839 2.2455 N 0 0 0 0 0 0 4.3836 9.1732 1.9837 H 0 0 0 0 0 0 3.0799 7.6163 1.4331 C 0 0 0 0 0 0 3.3143 7.5541 0.2298 O 0 0 0 0 0 0 0.1981 5.3071 2.7726 C 0 0 0 0 0 0 3.2424 3.7837 -0.8245 H 0 0 0 0 0 0 3.3560 4.7340 0.6425 H 0 0 0 0 0 0 3.1040 3.0164 0.7819 H 0 0 0 0 0 0 1.8864 -0.0061 -0.9302 H 0 0 0 0 0 0 2.8154 1.5603 -0.7973 H 0 0 0 0 0 0 1.5285 6.1510 -0.3372 H 0 0 0 0 0 0 -0.0602 5.8057 0.1258 H 0 0 0 0 0 0 1.5592 5.7817 4.8851 H 0 0 0 0 0 0 2.5081 7.0828 5.7528 H 0 0 0 0 0 0 -0.7166 5.0468 2.2423 H 0 0 0 0 0 0 0.6128 4.3911 3.1930 H 0 0 0 0 0 0 -0.1169 5.9752 3.5722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854583 > 79.813 > 0.000102599 > 1 > ZINC03854583-643 $$$$ ZINC03854584 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 0.3822 -2.3973 2.3089 C 0 0 0 0 0 0 -0.8404 -2.9132 1.5519 C 0 0 0 0 0 0 -1.8187 -3.6764 2.1280 C 0 0 0 0 0 0 -3.0286 -4.2767 1.5635 C 0 0 0 0 0 0 -3.7035 -3.9781 0.4385 C 0 0 0 0 0 0 -3.5058 -5.1701 2.4815 N 0 0 0 0 0 0 -4.5033 -5.3158 2.5600 H 0 0 0 0 0 0 -2.7648 -5.0476 3.6350 N 0 0 0 0 0 0 -2.9930 -5.5944 4.4515 H 0 0 0 0 0 0 -1.7682 -4.1635 3.5143 C 0 0 0 0 0 0 -0.9994 -3.8950 4.4338 O 0 0 0 0 0 0 -0.7439 -2.5831 0.0611 C 0 0 0 0 0 0 -0.9683 -1.0905 -0.2367 C 0 0 0 0 0 0 -0.0360 -0.2353 -0.7587 C 0 0 0 0 0 0 -0.1762 1.1692 -1.1408 C 0 0 0 0 0 0 -1.2898 1.8772 -1.4033 C 0 0 0 0 0 0 1.0790 1.6652 -1.3530 N 0 0 0 0 0 0 1.2185 2.3771 -2.0575 H 0 0 0 0 0 0 1.9731 0.6210 -1.2854 N 0 0 0 0 0 0 2.9530 0.7728 -1.4717 H 0 0 0 0 0 0 1.3866 -0.5414 -0.9763 C 0 0 0 0 0 0 2.0091 -1.5963 -0.9019 O 0 0 0 0 0 0 -2.3915 -0.6527 0.0921 C 0 0 0 0 0 0 0.1257 -2.0249 3.2997 H 0 0 0 0 0 0 1.1237 -3.1897 2.4122 H 0 0 0 0 0 0 0.8581 -1.5663 1.7901 H 0 0 0 0 0 0 -3.4102 -3.2100 -0.2548 H 0 0 0 0 0 0 -4.6183 -4.4987 0.1964 H 0 0 0 0 0 0 -1.4138 -3.1783 -0.5464 H 0 0 0 0 0 0 0.2228 -2.9479 -0.2676 H 0 0 0 0 0 0 -2.2833 1.4665 -1.3354 H 0 0 0 0 0 0 -1.2251 2.9054 -1.7278 H 0 0 0 0 0 0 -3.0304 -0.7213 -0.7881 H 0 0 0 0 0 0 -2.8324 -1.2645 0.8768 H 0 0 0 0 0 0 -2.4135 0.3616 0.4868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 12 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC03854584 > 81.8164 > 0.000108781 > 1 > ZINC03854584-644 $$$$ ZINC03855445 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.3137 -3.7872 1.3709 C 0 0 0 0 0 0 -2.1768 -3.8596 0.3424 C 0 0 0 0 0 0 -2.6042 -4.6496 -0.9036 C 0 0 0 0 0 0 -1.7243 -2.5218 -0.0130 N 0 0 0 0 0 0 -0.4875 -2.1324 -0.4731 C 0 0 0 0 0 0 0.4475 -3.0633 -0.5935 N 0 0 0 0 0 0 1.5741 -2.5689 -1.0580 C 0 0 0 0 0 0 1.8625 -1.3256 -1.3720 N 0 0 0 0 0 0 0.8285 -0.5163 -1.1517 C 0 0 0 0 0 0 -0.3934 -0.8453 -0.7386 N 0 0 0 0 0 0 0.9944 0.7679 -1.5338 O 0 0 0 0 0 0 1.4528 1.6691 -0.5859 C 0 0 0 0 0 0 1.6408 3.0550 -0.9906 C 0 0 0 0 0 0 2.0870 3.9570 -0.0835 C 0 0 0 0 0 0 2.3844 3.5709 1.2941 C 0 0 0 0 0 0 2.1681 2.2599 1.5377 N 0 0 0 0 0 0 1.7145 1.3151 0.6373 N 0 0 0 0 0 0 2.7893 4.3285 2.1663 O 0 0 0 0 0 0 2.5809 -3.4646 -1.2376 N 0 0 0 0 0 0 -4.1895 -3.2758 0.9701 H 0 0 0 0 0 0 -3.6272 -4.7865 1.6754 H 0 0 0 0 0 0 -2.9986 -3.2593 2.2718 H 0 0 0 0 0 0 -1.3376 -4.3817 0.8058 H 0 0 0 0 0 0 -3.4353 -4.1687 -1.4204 H 0 0 0 0 0 0 -1.7799 -4.7434 -1.6119 H 0 0 0 0 0 0 -2.9178 -5.6597 -0.6383 H 0 0 0 0 0 0 -2.3876 -1.7669 0.0525 H 0 0 0 0 0 0 1.4233 3.3475 -2.0066 H 0 0 0 0 0 0 2.2302 4.9874 -0.3724 H 0 0 0 0 0 0 2.3519 1.9202 2.4692 H 0 0 0 0 0 0 3.5074 -3.1013 -1.3861 H 0 0 0 0 0 0 2.4689 -4.3742 -0.8213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03855445 > -176.478 > 6.58554e-05 > 1 > ZINC03855445-645 $$$$ ZINC03855445 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.4780 -4.7155 0.6564 C 0 0 0 0 0 0 -2.3122 -4.1229 -0.1470 C 0 0 0 0 0 0 -2.6148 -4.1305 -1.6529 C 0 0 0 0 0 0 -2.0017 -2.7790 0.3201 N 0 0 0 0 0 0 -0.8031 -2.1067 0.2555 C 0 0 0 0 0 0 0.2289 -2.7357 -0.2863 N 0 0 0 0 0 0 1.3091 -1.9880 -0.2876 C 0 0 0 0 0 0 1.4650 -0.7627 0.1609 N 0 0 0 0 0 0 0.3331 -0.2719 0.6719 C 0 0 0 0 0 0 -0.8416 -0.8886 0.7546 N 0 0 0 0 0 0 0.3317 0.9672 1.2192 O 0 0 0 0 0 0 1.3011 1.8742 0.8561 C 0 0 0 0 0 0 1.5606 2.2353 -0.4864 C 0 0 0 0 0 0 2.5246 3.2337 -0.7188 C 0 0 0 0 0 0 3.1427 3.8164 0.4053 C 0 0 0 0 0 0 2.8268 3.4501 1.6668 N 0 0 0 0 0 0 1.9092 2.5016 1.8917 N 0 0 0 0 0 0 4.0827 4.7830 0.2343 O 0 0 0 0 0 0 2.4169 -2.5520 -0.8375 N 0 0 0 0 0 0 -4.3938 -4.1380 0.5258 H 0 0 0 0 0 0 -3.6869 -5.7389 0.3421 H 0 0 0 0 0 0 -3.2484 -4.7457 1.7223 H 0 0 0 0 0 0 -1.4330 -4.7461 0.0275 H 0 0 0 0 0 0 -3.4797 -3.5114 -1.8931 H 0 0 0 0 0 0 -1.7660 -3.7561 -2.2266 H 0 0 0 0 0 0 -2.8216 -5.1414 -2.0055 H 0 0 0 0 0 0 -2.7380 -2.2489 0.7577 H 0 0 0 0 0 0 1.0457 1.7565 -1.3048 H 0 0 0 0 0 0 2.7709 3.5355 -1.7247 H 0 0 0 0 0 0 4.2625 4.9686 -0.6708 H 0 0 0 0 0 0 3.2986 -2.1240 -0.6086 H 0 0 0 0 0 0 2.3901 -3.5507 -0.9614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03855445 > -189.126 > 0.000121724 > 1 > ZINC03855445-646 $$$$ ZINC03855445 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.4780 -4.7155 0.6564 C 0 0 0 0 0 0 -2.3122 -4.1229 -0.1470 C 0 0 0 0 0 0 -2.6148 -4.1305 -1.6529 C 0 0 0 0 0 0 -2.0017 -2.7790 0.3201 N 0 0 0 0 0 0 -0.8031 -2.1067 0.2555 C 0 0 0 0 0 0 0.2289 -2.7357 -0.2863 N 0 0 0 0 0 0 1.3091 -1.9880 -0.2876 C 0 0 0 0 0 0 1.4650 -0.7627 0.1609 N 0 0 0 0 0 0 0.3331 -0.2719 0.6719 C 0 0 0 0 0 0 -0.8416 -0.8886 0.7546 N 0 0 0 0 0 0 0.3317 0.9672 1.2192 O 0 0 0 0 0 0 1.3011 1.8742 0.8561 C 0 0 0 0 0 0 1.5606 2.2353 -0.4864 C 0 0 0 0 0 0 2.5246 3.2337 -0.7188 C 0 0 0 0 0 0 3.1427 3.8164 0.4053 C 0 0 0 0 0 0 2.8268 3.4501 1.6668 N 0 0 0 0 0 0 1.9092 2.5016 1.8917 N 0 0 0 0 0 0 4.0827 4.7830 0.2343 O 0 0 0 0 0 0 2.4169 -2.5520 -0.8375 N 0 0 0 0 0 0 -4.3938 -4.1380 0.5258 H 0 0 0 0 0 0 -3.6869 -5.7389 0.3421 H 0 0 0 0 0 0 -3.2484 -4.7457 1.7223 H 0 0 0 0 0 0 -1.4330 -4.7461 0.0275 H 0 0 0 0 0 0 -3.4797 -3.5114 -1.8931 H 0 0 0 0 0 0 -1.7660 -3.7561 -2.2266 H 0 0 0 0 0 0 -2.8216 -5.1414 -2.0055 H 0 0 0 0 0 0 -2.7380 -2.2489 0.7577 H 0 0 0 0 0 0 1.0457 1.7565 -1.3048 H 0 0 0 0 0 0 2.7709 3.5355 -1.7247 H 0 0 0 0 0 0 4.2625 4.9686 -0.6708 H 0 0 0 0 0 0 3.2986 -2.1240 -0.6086 H 0 0 0 0 0 0 2.3901 -3.5507 -0.9614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03855445 > -189.126 > 0.000121724 > 1 > ZINC03855445-647 $$$$ ZINC03857863 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.3129 2.1739 -0.0591 C 0 0 0 0 0 0 -0.0857 1.3788 -0.0146 N 0 0 0 0 0 0 1.1730 2.0376 -0.0024 C 0 0 0 0 0 0 2.2865 1.2712 0.0389 C 0 0 0 0 0 0 2.2670 -0.1786 0.0715 C 0 0 0 0 0 0 3.2956 -0.8492 0.1088 O 0 0 0 0 0 0 1.0206 -0.6876 0.0562 N 0 0 0 0 0 0 0.9400 -1.6896 0.0773 H 0 0 0 0 0 0 -0.1497 0.0081 0.0151 C 0 0 0 0 0 0 -1.2161 -0.6039 0.0058 O 0 0 0 0 0 0 3.3660 2.1270 0.0427 N 0 0 0 0 0 0 4.3372 1.8569 0.0701 H 0 0 0 0 0 0 2.8412 3.3624 0.0034 C 0 0 0 0 0 0 1.5088 3.3941 -0.0261 N 0 0 0 0 0 0 3.6504 4.4786 -0.0045 N 0 0 0 0 0 0 5.0891 4.6655 0.0235 C 0 0 0 0 0 0 5.4701 6.1503 -0.0312 C 0 0 0 0 0 0 6.9911 6.3629 -0.0033 C 0 0 0 0 0 0 7.3341 7.7702 -0.0516 N 0 0 0 0 0 0 7.2519 8.6138 -1.1529 C 0 0 0 0 0 0 7.6826 9.8524 -0.7347 C 0 0 0 0 0 0 8.0349 9.7908 0.6107 N 0 0 0 0 0 0 7.8047 8.5294 0.9484 C 0 0 0 0 0 0 -1.8930 1.9293 -0.9497 H 0 0 0 0 0 0 -1.9314 1.9688 0.8156 H 0 0 0 0 0 0 -1.1116 3.2451 -0.0786 H 0 0 0 0 0 0 3.1081 5.3318 -0.0322 H 0 0 0 0 0 0 5.4845 4.2089 0.9320 H 0 0 0 0 0 0 5.5288 4.1337 -0.8215 H 0 0 0 0 0 0 5.0591 6.6009 -0.9361 H 0 0 0 0 0 0 5.0188 6.6778 0.8110 H 0 0 0 0 0 0 7.4209 5.9275 0.9002 H 0 0 0 0 0 0 7.4643 5.8660 -0.8511 H 0 0 0 0 0 0 6.9037 8.2800 -2.1192 H 0 0 0 0 0 0 7.7668 10.7744 -1.2926 H 0 0 0 0 0 0 7.9813 8.1522 1.9456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 23 36 1 0 0 0 M END > ZINC03857863 > -52.1272 > 7.17583e-05 > 1 > ZINC03857863-648 $$$$ ZINC03857863 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3899 1.9073 -0.1074 C 0 0 0 0 0 0 -0.0801 1.2533 -0.0308 N 0 0 0 0 0 0 1.1172 2.0107 -0.0114 C 0 0 0 0 0 0 2.3133 1.4000 0.0590 C 0 0 0 0 0 0 2.4042 -0.0834 0.1180 C 0 0 0 0 0 0 3.4935 -0.6419 0.1827 O 0 0 0 0 0 0 1.2079 -0.6964 0.0932 N 0 0 0 0 0 0 1.2162 -1.7044 0.1310 H 0 0 0 0 0 0 -0.0177 -0.1153 0.0227 C 0 0 0 0 0 0 -1.0265 -0.8080 0.0084 O 0 0 0 0 0 0 3.2919 2.3479 0.0623 N 0 0 0 0 0 0 4.2804 2.1191 0.1090 H 0 0 0 0 0 0 2.6966 3.5524 -0.0063 C 0 0 0 0 0 0 3.3469 4.7271 -0.0243 N 0 0 0 0 0 0 4.8024 4.8479 0.0294 C 0 0 0 0 0 0 5.3091 6.3063 -0.0234 C 0 0 0 0 0 0 6.8517 6.3869 0.0316 C 0 0 0 0 0 0 7.3713 7.7647 -0.0336 N 0 0 0 0 0 0 7.3558 8.6080 -1.1192 C 0 0 0 0 0 0 7.9814 9.7669 -0.7306 C 0 0 0 0 0 0 7.9949 8.3638 0.9954 C 0 0 0 0 0 0 -1.9292 1.5768 -0.9978 H 0 0 0 0 0 0 -1.9995 1.6419 0.7591 H 0 0 0 0 0 0 -1.3267 2.9934 -0.1452 H 0 0 0 0 0 0 2.8386 5.6004 -0.0750 H 0 0 0 0 0 0 5.1550 4.3680 0.9446 H 0 0 0 0 0 0 5.2267 4.2813 -0.8020 H 0 0 0 0 0 0 4.9547 6.7844 -0.9383 H 0 0 0 0 0 0 4.8901 6.8742 0.8093 H 0 0 0 0 0 0 7.2258 5.9180 0.9440 H 0 0 0 0 0 0 7.2923 5.8359 -0.8017 H 0 0 0 0 0 0 6.9258 8.3363 -2.0767 H 0 0 0 0 0 0 8.1880 10.6808 -1.2779 H 0 0 0 0 0 0 8.1809 7.9460 1.9732 H 0 0 0 0 0 0 1.3554 3.3626 -0.0523 N 0 3 0 0 0 0 0.6359 4.0725 -0.1076 H 0 0 0 0 0 0 8.3610 9.5824 0.5739 N 0 3 0 0 0 0 8.8658 10.2664 1.1328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 37 1 0 0 0 21 34 1 0 0 0 21 37 2 0 0 0 35 36 1 0 0 0 37 38 1 0 0 0 M CHG 2 35 1 37 1 M END > ZINC03857863 > 73.617 > 0.000121616 > 1 > ZINC03857863-649 $$$$ ZINC03857863 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.3040 2.1959 -0.0067 C 0 0 0 0 0 0 -0.0830 1.3908 0.0258 N 0 0 0 0 0 0 1.1812 2.0380 0.0037 C 0 0 0 0 0 0 2.2881 1.2621 0.0349 C 0 0 0 0 0 0 2.2565 -0.1869 0.0892 C 0 0 0 0 0 0 3.2830 -0.8608 0.1171 O 0 0 0 0 0 0 1.0059 -0.6851 0.1055 N 0 0 0 0 0 0 0.9149 -1.6863 0.1427 H 0 0 0 0 0 0 -0.1590 0.0208 0.0770 C 0 0 0 0 0 0 -1.2307 -0.5800 0.0981 O 0 0 0 0 0 0 3.3766 2.1059 0.0047 N 0 0 0 0 0 0 4.3424 1.8161 0.0144 H 0 0 0 0 0 0 2.8619 3.3453 -0.0429 C 0 0 0 0 0 0 1.5309 3.3911 -0.0464 N 0 0 0 0 0 0 3.6722 4.4608 -0.0836 N 0 0 0 0 0 0 5.1093 4.6523 -0.0907 C 0 0 0 0 0 0 5.4787 6.1422 -0.0728 C 0 0 0 0 0 0 6.9980 6.3705 -0.0670 C 0 0 0 0 0 0 7.3349 7.7988 -0.0608 N 0 0 0 0 0 0 7.4513 8.6273 -1.1493 C 0 0 0 0 0 0 7.7726 9.8707 -0.6649 C 0 0 0 0 0 0 7.5693 8.4879 1.0661 C 0 0 0 0 0 0 -1.9040 1.9421 -0.8815 H 0 0 0 0 0 0 -1.9073 2.0086 0.8826 H 0 0 0 0 0 0 -1.0952 3.2650 -0.0466 H 0 0 0 0 0 0 3.1095 5.2996 -0.1303 H 0 0 0 0 0 0 5.5323 4.1441 0.7774 H 0 0 0 0 0 0 5.5208 4.1676 -0.9778 H 0 0 0 0 0 0 5.0398 6.6329 -0.9434 H 0 0 0 0 0 0 5.0351 6.6132 0.8061 H 0 0 0 0 0 0 7.4578 5.8989 0.8035 H 0 0 0 0 0 0 7.4567 5.9205 -0.9493 H 0 0 0 0 0 0 7.3001 8.2828 -2.1665 H 0 0 0 0 0 0 7.9534 10.8068 -1.1814 H 0 0 0 0 0 0 7.5440 8.0996 2.0726 H 0 0 0 0 0 0 7.8369 9.7493 0.7003 N 0 3 0 0 0 0 8.0544 10.5068 1.3416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 21 36 1 0 0 0 22 35 1 0 0 0 22 36 2 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03857863 > -16.9561 > 9.30939e-05 > 1 > ZINC03857863-650 $$$$ ZINC03857863 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.3605 2.0412 -0.0106 C 0 0 0 0 0 0 -0.0793 1.3298 0.0145 N 0 0 0 0 0 0 1.1494 2.0358 0.0062 C 0 0 0 0 0 0 2.3211 1.3749 0.0297 C 0 0 0 0 0 0 2.3504 -0.1118 0.0649 C 0 0 0 0 0 0 3.4128 -0.7229 0.0864 O 0 0 0 0 0 0 1.1284 -0.6731 0.0698 N 0 0 0 0 0 0 1.0974 -1.6806 0.0933 H 0 0 0 0 0 0 -0.0729 -0.0402 0.0467 C 0 0 0 0 0 0 -1.1103 -0.6908 0.0548 O 0 0 0 0 0 0 3.3368 2.2829 0.0153 N 0 0 0 0 0 0 4.3197 2.0254 0.0281 H 0 0 0 0 0 0 2.7882 3.5108 -0.0173 C 0 0 0 0 0 0 3.4764 4.6598 -0.0395 N 0 0 0 0 0 0 4.9306 4.7475 -0.0229 C 0 0 0 0 0 0 5.4185 6.2035 -0.0555 C 0 0 0 0 0 0 6.9516 6.3178 -0.0248 C 0 0 0 0 0 0 7.3684 7.7047 -0.0477 N 0 0 0 0 0 0 7.4670 8.5308 -1.1614 C 0 0 0 0 0 0 7.8833 9.7610 -0.7047 C 0 0 0 0 0 0 8.0402 9.7108 0.6770 N 0 0 0 0 0 0 7.7335 8.4630 0.9967 C 0 0 0 0 0 0 -1.9413 1.7489 -0.8880 H 0 0 0 0 0 0 -1.9530 1.7898 0.8716 H 0 0 0 0 0 0 -1.2498 3.1240 -0.0350 H 0 0 0 0 0 0 3.0080 5.5565 -0.0638 H 0 0 0 0 0 0 5.3066 4.2504 0.8733 H 0 0 0 0 0 0 5.3309 4.2031 -0.8802 H 0 0 0 0 0 0 5.0466 6.7007 -0.9534 H 0 0 0 0 0 0 5.0097 6.7522 0.7952 H 0 0 0 0 0 0 7.3598 5.8467 0.8712 H 0 0 0 0 0 0 7.3992 5.8111 -0.8812 H 0 0 0 0 0 0 7.2486 8.1982 -2.1654 H 0 0 0 0 0 0 8.0802 10.6696 -1.2568 H 0 0 0 0 0 0 7.7631 8.1002 2.0143 H 0 0 0 0 0 0 1.4410 3.3768 -0.0234 N 0 3 0 0 0 0 0.7562 4.1216 -0.0452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 22 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03857863 > -2.54603 > 8.98725e-05 > 1 > ZINC03857863-651 $$$$ ZINC03857917 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.1275 -1.1681 4.2903 C 0 0 0 0 0 0 2.0327 -0.3998 4.8843 N 0 0 0 0 0 0 1.1423 0.3171 4.0403 C 0 0 0 0 0 0 0.1351 1.0240 4.6084 C 0 0 0 0 0 0 -0.0747 1.0602 6.0545 C 0 0 0 0 0 0 -1.0021 1.6654 6.5857 O 0 0 0 0 0 0 0.8365 0.3519 6.7472 N 0 0 0 0 0 0 0.7400 0.3497 7.7482 H 0 0 0 0 0 0 1.8724 -0.3695 6.2442 C 0 0 0 0 0 0 2.6218 -0.9689 7.0130 O 0 0 0 0 0 0 -0.5805 1.6351 3.5810 N 0 0 0 0 0 0 0.0526 1.2213 2.4585 C 0 0 0 0 0 0 1.1025 0.4246 2.6550 N 0 0 0 0 0 0 -0.3942 1.6084 1.2108 N 0 0 0 0 0 0 0.1017 1.3812 -0.1278 C 0 0 0 0 0 0 -1.0622 1.4851 -1.1174 C 0 0 0 0 0 0 -1.7557 2.6967 -0.8652 O 0 0 0 0 0 0 -1.7465 2.5042 3.6800 C 0 0 0 0 0 0 -3.0485 1.6940 3.7076 C 0 0 0 0 0 0 -4.1509 2.5746 3.6425 O 0 0 0 0 0 0 4.0892 -0.8006 4.6504 H 0 0 0 0 0 0 3.0442 -2.2214 4.5605 H 0 0 0 0 0 0 3.1370 -1.1058 3.2020 H 0 0 0 0 0 0 -1.1818 2.2464 1.1658 H 0 0 0 0 0 0 0.5806 0.4027 -0.1877 H 0 0 0 0 0 0 0.8639 2.1290 -0.3505 H 0 0 0 0 0 0 -0.6929 1.4666 -2.1440 H 0 0 0 0 0 0 -1.7450 0.6418 -0.9999 H 0 0 0 0 0 0 -2.4253 2.8087 -1.5250 H 0 0 0 0 0 0 -1.6601 3.1274 4.5701 H 0 0 0 0 0 0 -1.7469 3.1950 2.8363 H 0 0 0 0 0 0 -3.0923 1.0044 2.8631 H 0 0 0 0 0 0 -3.1065 1.0993 4.6207 H 0 0 0 0 0 0 -4.9485 2.0811 3.7674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03857917 > -51.015 > 6.32835e-05 > 1 > ZINC03857917-652 $$$$ ZINC03857917 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.1475 -1.1472 4.2560 C 0 0 0 0 0 0 2.0724 -0.3517 4.8579 N 0 0 0 0 0 0 1.0946 0.2847 4.0478 C 0 0 0 0 0 0 0.1054 1.0213 4.5976 C 0 0 0 0 0 0 0.0252 1.1588 6.0824 C 0 0 0 0 0 0 -0.8676 1.7857 6.6389 O 0 0 0 0 0 0 1.0092 0.5228 6.7434 N 0 0 0 0 0 0 0.9922 0.5992 7.7489 H 0 0 0 0 0 0 2.0175 -0.2145 6.2183 C 0 0 0 0 0 0 2.8419 -0.7365 6.9568 O 0 0 0 0 0 0 -0.6773 1.5191 3.5866 N 0 0 0 0 0 0 -0.1631 1.0635 2.4265 C 0 0 0 0 0 0 -0.6560 1.3093 1.2176 N 0 0 0 0 0 0 -0.0024 1.1457 -0.0686 C 0 0 0 0 0 0 -0.9378 1.6859 -1.1594 C 0 0 0 0 0 0 -1.4300 2.9373 -0.7104 O 0 0 0 0 0 0 -1.8594 2.3952 3.6710 C 0 0 0 0 0 0 -3.1727 1.6028 3.7183 C 0 0 0 0 0 0 -4.2347 2.5231 3.6493 O 0 0 0 0 0 0 4.1227 -0.7272 4.5115 H 0 0 0 0 0 0 3.1239 -2.1716 4.6341 H 0 0 0 0 0 0 3.0874 -1.1986 3.1697 H 0 0 0 0 0 0 -1.3974 2.0028 1.0942 H 0 0 0 0 0 0 0.2395 0.0991 -0.2593 H 0 0 0 0 0 0 0.9313 1.7111 -0.0732 H 0 0 0 0 0 0 -0.4087 1.7989 -2.1077 H 0 0 0 0 0 0 -1.7758 1.0073 -1.3307 H 0 0 0 0 0 0 -1.9354 3.3389 -1.4062 H 0 0 0 0 0 0 -1.7654 3.0344 4.5497 H 0 0 0 0 0 0 -1.8514 3.0704 2.8130 H 0 0 0 0 0 0 -3.2483 0.9086 2.8798 H 0 0 0 0 0 0 -3.2467 1.0248 4.6409 H 0 0 0 0 0 0 -5.0610 2.0709 3.7524 H 0 0 0 0 0 0 0.9200 0.3106 2.6893 N 0 3 0 0 0 0 1.4854 -0.1458 1.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03857917 > -31.1927 > 0.000112099 > 1 > ZINC03857917-653 $$$$ ZINC03858246 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.6352 -1.8135 0.3795 C 0 0 0 0 0 0 0.9923 -0.5439 0.1769 N 0 0 0 0 0 0 1.9339 -0.1830 0.1228 H 0 0 0 0 0 0 -0.1681 0.2171 0.1475 C 0 0 0 0 0 0 -1.2021 -0.6806 0.3295 C 0 0 0 0 0 0 -0.6774 -1.9768 0.4811 N 0 0 0 0 0 0 -2.6636 -0.3765 0.3431 C 0 0 0 0 0 0 -3.1677 0.6336 -0.1443 O 0 0 0 0 0 0 -3.3775 -1.3348 0.9356 N 0 0 0 0 0 0 -4.8256 -1.3482 1.0761 C 0 0 0 0 0 0 -5.4832 -1.8760 -0.2049 C 0 0 0 0 0 0 -5.2420 -3.2661 -0.2982 O 0 0 0 0 0 0 -0.0721 1.6773 -0.0026 C 0 0 0 0 0 0 -0.7465 2.4401 0.6816 O 0 0 0 0 0 0 0.8086 2.1012 -0.9136 N 0 0 0 0 0 0 1.1819 3.4926 -1.1180 C 0 0 0 0 0 0 2.2682 3.8938 -0.1121 C 0 0 0 0 0 0 3.4052 3.0696 -0.3067 O 0 0 0 0 0 0 1.3422 -2.6267 0.4653 H 0 0 0 0 0 0 -2.8495 -2.1553 1.2000 H 0 0 0 0 0 0 -5.1042 -1.9586 1.9357 H 0 0 0 0 0 0 -5.1793 -0.3367 1.2858 H 0 0 0 0 0 0 -6.5604 -1.7071 -0.1702 H 0 0 0 0 0 0 -5.1057 -1.3595 -1.0893 H 0 0 0 0 0 0 -5.5336 -3.5694 -1.1450 H 0 0 0 0 0 0 1.3175 1.4144 -1.4437 H 0 0 0 0 0 0 1.5431 3.6173 -2.1392 H 0 0 0 0 0 0 0.3087 4.1402 -1.0141 H 0 0 0 0 0 0 2.5467 4.9386 -0.2571 H 0 0 0 0 0 0 1.9054 3.7971 0.9131 H 0 0 0 0 0 0 4.0775 3.3410 0.3016 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03858246 > -33.6524 > 8.52011e-05 > 1 > ZINC03858246-654 $$$$ ZINC03858246 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.6109 -1.9534 -0.0277 C 0 0 0 0 0 0 0.9751 -0.6749 0.1935 N 0 0 0 0 0 0 1.9109 -0.3426 0.4077 H 0 0 0 0 0 0 -0.1350 0.1250 0.1326 C 0 0 0 0 0 0 -1.2035 -0.6855 -0.1361 C 0 0 0 0 0 0 -2.6279 -0.2905 -0.3877 C 0 0 0 0 0 0 -2.9043 0.7299 -1.0064 O 0 0 0 0 0 0 -3.5414 -1.1354 0.0927 N 0 0 0 0 0 0 -4.9818 -0.9863 -0.0218 C 0 0 0 0 0 0 -5.6354 -2.3720 0.1311 C 0 0 0 0 0 0 -4.8238 -3.2201 0.9403 O 0 0 0 0 0 0 -0.1426 1.5974 0.4031 C 0 0 0 0 0 0 -1.0584 2.1197 1.0253 O 0 0 0 0 0 0 0.9123 2.2651 -0.0654 N 0 0 0 0 0 0 1.1421 3.6928 0.0717 C 0 0 0 0 0 0 2.6512 3.9653 -0.0644 C 0 0 0 0 0 0 3.2627 2.9824 -0.8964 O 0 0 0 0 0 0 1.2671 -2.8110 -0.0412 H 0 0 0 0 0 0 -3.2947 -1.9509 0.6387 H 0 0 0 0 0 0 -5.3147 -0.3249 0.7800 H 0 0 0 0 0 0 -5.2749 -0.5169 -0.9635 H 0 0 0 0 0 0 -6.6344 -2.2750 0.5607 H 0 0 0 0 0 0 -5.7570 -2.8408 -0.8472 H 0 0 0 0 0 0 -5.3493 -3.9669 1.2017 H 0 0 0 0 0 0 1.6372 1.8245 -0.6166 H 0 0 0 0 0 0 0.5968 4.1978 -0.7275 H 0 0 0 0 0 0 0.7575 4.0842 1.0161 H 0 0 0 0 0 0 2.8212 4.9660 -0.4665 H 0 0 0 0 0 0 3.1292 3.9340 0.9164 H 0 0 0 0 0 0 4.1218 3.3018 -1.1453 H 0 0 0 0 0 0 -0.7218 -1.9644 -0.2300 N 0 3 0 0 0 0 -1.2918 -2.7742 -0.4538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 31 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03858246 > -10.2274 > 0.000117808 > 1 > ZINC03858246-655 $$$$ ZINC03858253 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -1.0334 1.8064 -5.2048 C 0 0 0 0 0 0 -1.5975 2.0558 -3.8020 C 0 0 0 0 0 0 -0.5684 1.7710 -2.6981 C 0 0 0 0 0 0 -1.1282 2.0187 -1.2930 C 0 0 0 0 0 0 0.1383 1.6550 -0.0238 S 0 0 0 0 0 0 0.4339 0.2164 -0.0940 O 0 0 0 0 0 0 1.2281 2.6276 -0.1993 O 0 0 0 0 0 0 -0.6932 2.0012 1.5358 C 0 0 0 0 0 0 -0.1005 2.8792 2.4624 C 0 0 0 0 0 0 -0.7765 3.1286 3.6702 C 0 0 0 0 0 0 -2.0096 2.4899 3.8872 C 0 0 0 0 0 0 -2.5268 1.6397 2.8918 C 0 0 0 0 0 0 -1.8881 1.3981 1.7274 N 0 0 0 0 0 0 -2.9144 2.7716 5.4007 S 0 0 0 0 0 0 -3.3105 4.1828 5.4694 O 0 0 0 0 0 0 -3.8932 1.6911 5.5666 O 0 0 0 0 0 0 -1.7431 2.5334 6.6080 N 0 0 0 0 0 0 -1.7826 2.0149 -5.9691 H 0 0 0 0 0 0 -0.1710 2.4439 -5.4033 H 0 0 0 0 0 0 -0.7174 0.7695 -5.3249 H 0 0 0 0 0 0 -2.4784 1.4295 -3.6544 H 0 0 0 0 0 0 -1.9371 3.0900 -3.7318 H 0 0 0 0 0 0 0.3162 2.3928 -2.8468 H 0 0 0 0 0 0 -0.2260 0.7371 -2.7695 H 0 0 0 0 0 0 -1.9780 1.3731 -1.0747 H 0 0 0 0 0 0 -1.4369 3.0519 -1.1509 H 0 0 0 0 0 0 0.8536 3.3352 2.2371 H 0 0 0 0 0 0 -0.3625 3.7931 4.4149 H 0 0 0 0 0 0 -3.4768 1.1435 3.0246 H 0 0 0 0 0 0 -2.0747 2.9818 7.4603 H 0 0 0 0 0 0 -1.6291 1.5334 6.7609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03858253 > -49.6417 > 5.65917e-05 > 1 > ZINC03858253-656 $$$$ ZINC03859093 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.0121 3.8050 -2.8963 C 0 0 0 0 0 0 -0.8688 3.0584 -2.2370 C 0 0 0 0 0 0 -1.0262 1.5825 -1.9708 C 0 0 0 0 0 0 -2.1282 0.9075 -2.3449 C 0 0 0 0 0 0 0.0204 0.9282 -1.3364 N 0 0 0 0 0 0 0.0889 -0.0774 -1.2748 H 0 0 0 0 0 0 1.1276 1.6951 -0.9445 N 0 0 0 0 0 0 2.3290 1.2352 -0.4929 C 0 0 0 0 0 0 2.7395 0.0133 -0.0879 C 0 0 0 0 0 0 1.9204 -1.1915 0.1286 C 0 0 0 0 0 0 0.6816 -1.1235 0.8015 C 0 0 0 0 0 0 -0.0910 -2.2840 0.9936 C 0 0 0 0 0 0 0.3699 -3.5275 0.5207 C 0 0 0 0 0 0 1.6153 -3.6176 -0.1472 C 0 0 0 0 0 0 2.3765 -2.4460 -0.3336 C 0 0 0 0 0 0 3.5681 -2.5617 -0.9840 O 0 0 0 0 0 0 2.1537 -4.7873 -0.6434 O 0 0 0 0 0 0 1.4266 -5.9916 -0.4479 C 0 0 0 0 0 0 3.2013 2.3922 -0.5808 C 0 0 0 0 0 0 4.3857 2.4344 -0.2494 O 0 0 0 0 0 0 2.4621 3.4487 -1.1036 N 0 0 0 0 0 0 1.2701 3.0076 -1.3354 C 0 0 0 0 0 0 0.2029 3.7011 -1.9301 N 0 0 0 0 0 0 -2.2025 3.4051 -3.8920 H 0 0 0 0 0 0 -2.9176 3.7215 -2.2957 H 0 0 0 0 0 0 -1.7717 4.8639 -2.9984 H 0 0 0 0 0 0 -2.2230 -0.1509 -2.1525 H 0 0 0 0 0 0 -2.9594 1.3797 -2.8476 H 0 0 0 0 0 0 3.7782 -0.1033 0.1902 H 0 0 0 0 0 0 0.3251 -0.1775 1.1854 H 0 0 0 0 0 0 -1.0364 -2.2211 1.5135 H 0 0 0 0 0 0 -0.2467 -4.3972 0.6883 H 0 0 0 0 0 0 3.7001 -3.4735 -1.2067 H 0 0 0 0 0 0 1.2870 -6.2058 0.6127 H 0 0 0 0 0 0 0.4541 -5.9549 -0.9407 H 0 0 0 0 0 0 1.9833 -6.8229 -0.8806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 23 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC03859093 > 22.4153 > 3.73372e-05 > 1 > ZINC03859093-657 $$$$ ZINC03859250 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.4080 2.1086 -0.0116 C 0 0 0 0 0 0 -0.0146 1.5376 -0.0197 C 0 0 0 0 0 0 -0.0307 0.0027 -0.0024 C 0 0 0 0 0 0 -1.4559 -0.5704 -0.0135 C 0 0 0 0 0 0 -1.4471 -2.0284 -0.0120 N 0 0 0 0 0 0 -1.3713 -2.8858 1.0835 C 0 0 0 0 0 0 -1.2738 -2.5849 2.5119 C 0 0 0 0 0 0 -1.2410 -1.4412 2.9589 O 0 0 0 0 0 0 -1.2208 -3.6825 3.2891 N 0 0 0 0 0 0 -1.1537 -3.5304 4.2810 H 0 0 0 0 0 0 -1.2451 -4.9792 2.8838 C 0 0 0 0 0 0 -1.1874 -5.8763 3.7223 O 0 0 0 0 0 0 -1.3333 -5.2298 1.5399 N 0 0 0 0 0 0 -1.3969 -4.1562 0.6116 C 0 0 0 0 0 0 -1.4783 -4.1685 -0.7765 N 0 0 0 0 0 0 -1.4970 -2.8681 -1.0735 C 0 0 0 0 0 0 -1.5501 -2.3824 -2.3691 N 0 0 0 0 0 0 -1.5187 -3.2555 -3.4501 N 0 0 0 0 0 0 -1.5085 -2.8348 -4.7153 C 0 0 0 0 0 0 -1.4737 -3.6051 -5.6670 O 0 0 0 0 0 0 -1.3604 -6.6089 1.0505 C 0 0 0 0 0 0 1.9544 1.7955 0.8789 H 0 0 0 0 0 0 1.9733 1.7799 -0.8843 H 0 0 0 0 0 0 1.3899 3.1989 -0.0207 H 0 0 0 0 0 0 -0.5435 1.9045 -0.9003 H 0 0 0 0 0 0 -0.5576 1.9183 0.8469 H 0 0 0 0 0 0 0.5254 -0.3781 -0.8602 H 0 0 0 0 0 0 0.4945 -0.3527 0.8857 H 0 0 0 0 0 0 -2.0181 -0.2176 0.8516 H 0 0 0 0 0 0 -2.0063 -0.2147 -0.8845 H 0 0 0 0 0 0 -1.5051 -1.3897 -2.5474 H 0 0 0 0 0 0 -1.4977 -4.2374 -3.2012 H 0 0 0 0 0 0 -1.5337 -1.7359 -4.7897 H 0 0 0 0 0 0 -2.2050 -7.1493 1.4798 H 0 0 0 0 0 0 -1.4504 -6.6653 -0.0343 H 0 0 0 0 0 0 -0.4456 -7.1307 1.3341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03859250 > -44.8098 > 0.000120446 > 1 > ZINC03859250-658 $$$$ ZINC03859250 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.4872 2.2117 0.2251 C 0 0 0 0 0 0 0.0809 1.6247 0.0587 C 0 0 0 0 0 0 0.0815 0.0903 0.0575 C 0 0 0 0 0 0 -1.3292 -0.4920 -0.1109 C 0 0 0 0 0 0 -1.3140 -1.9657 -0.1132 N 0 0 0 0 0 0 -1.3620 -2.8211 0.9601 C 0 0 0 0 0 0 -1.4353 -2.5725 2.4314 C 0 0 0 0 0 0 -1.4640 -1.4439 2.9068 O 0 0 0 0 0 0 -1.4638 -3.6939 3.1739 N 0 0 0 0 0 0 -1.5140 -3.5670 4.1734 H 0 0 0 0 0 0 -1.4314 -4.9767 2.7384 C 0 0 0 0 0 0 -1.4634 -5.8967 3.5443 O 0 0 0 0 0 0 -1.3618 -5.1954 1.3892 N 0 0 0 0 0 0 -1.3243 -4.0895 0.4994 C 0 0 0 0 0 0 -1.2359 -2.7282 -1.2239 C 0 0 0 0 0 0 -1.1544 -2.2764 -2.4792 N 0 0 0 0 0 0 -1.1613 -3.1622 -3.5642 N 0 0 0 0 0 0 -2.2896 -3.5889 -4.1411 C 0 0 0 0 0 0 -2.2720 -4.4320 -5.0235 O 0 0 0 0 0 0 -1.3270 -6.5716 0.8822 C 0 0 0 0 0 0 1.9406 1.8983 1.1662 H 0 0 0 0 0 0 2.1480 1.9029 -0.5856 H 0 0 0 0 0 0 1.4550 3.3021 0.2248 H 0 0 0 0 0 0 -0.3540 1.9984 -0.8695 H 0 0 0 0 0 0 -0.5557 1.9924 0.8653 H 0 0 0 0 0 0 0.7311 -0.2679 -0.7425 H 0 0 0 0 0 0 0.5168 -0.2647 0.9931 H 0 0 0 0 0 0 -1.9809 -0.1542 0.6965 H 0 0 0 0 0 0 -1.7896 -0.1356 -1.0336 H 0 0 0 0 0 0 -1.1589 -1.2833 -2.6941 H 0 0 0 0 0 0 -0.2629 -3.4225 -3.9564 H 0 0 0 0 0 0 -3.1920 -3.1327 -3.7040 H 0 0 0 0 0 0 -2.2111 -7.1232 1.2094 H 0 0 0 0 0 0 -1.2916 -6.6289 -0.2050 H 0 0 0 0 0 0 -0.4520 -7.0993 1.2679 H 0 0 0 0 0 0 -1.2457 -4.0269 -0.8659 N 0 3 0 0 0 0 -1.2019 -4.7991 -1.5188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 36 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03859250 > -19.8596 > 5.36798e-05 > 1 > ZINC03859250-659 $$$$ ZINC03859262 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.4069 -1.0314 0.5127 C 0 0 0 0 0 0 6.7388 0.3411 0.2986 C 0 0 0 0 0 0 5.2195 0.2948 0.1344 C 0 0 0 0 0 0 4.3778 1.5464 0.3479 C 0 0 0 0 0 0 4.8325 2.8069 0.5496 C 0 0 0 0 0 0 6.2425 3.3637 0.6180 C 0 0 0 0 0 0 2.9973 1.3914 0.2792 N 0 0 0 0 0 0 2.3803 2.1820 0.1622 H 0 0 0 0 0 0 2.4777 0.1134 0.0410 N 0 0 0 0 0 0 1.1881 -0.2047 -0.2678 C 0 0 0 0 0 0 0.0409 0.5074 -0.2094 C 0 0 0 0 0 0 -0.1478 1.8417 0.3777 C 0 0 0 0 0 0 -0.8816 2.8138 -0.3361 C 0 0 0 0 0 0 -1.0561 4.1077 0.1938 C 0 0 0 0 0 0 -0.4992 4.4253 1.4446 C 0 0 0 0 0 0 0.2195 3.4639 2.1714 C 0 0 0 0 0 0 0.3935 2.1708 1.6422 C 0 0 0 0 0 0 0.7400 3.8201 3.3838 O 0 0 0 0 0 0 -0.6323 5.6594 1.9940 O 0 0 0 0 0 0 1.2734 -1.5618 -0.7745 C 0 0 0 0 0 0 0.3294 -2.2539 -1.1541 O 0 0 0 0 0 0 2.6113 -1.9406 -0.7570 N 0 0 0 0 0 0 3.2899 -0.9372 -0.3072 C 0 0 0 0 0 0 4.6817 -0.8366 -0.1739 N 0 0 0 0 0 0 8.4802 -0.9213 0.6658 H 0 0 0 0 0 0 6.9972 -1.5401 1.3862 H 0 0 0 0 0 0 7.2642 -1.6835 -0.3502 H 0 0 0 0 0 0 7.1729 0.8121 -0.5825 H 0 0 0 0 0 0 6.9833 0.9482 1.1672 H 0 0 0 0 0 0 4.0902 3.5773 0.7074 H 0 0 0 0 0 0 6.2095 4.4426 0.4637 H 0 0 0 0 0 0 6.6857 3.1875 1.5983 H 0 0 0 0 0 0 6.8889 2.9622 -0.1597 H 0 0 0 0 0 0 -0.8682 0.0271 -0.5456 H 0 0 0 0 0 0 -1.3073 2.5753 -1.3006 H 0 0 0 0 0 0 -1.6121 4.8538 -0.3551 H 0 0 0 0 0 0 0.9417 1.4243 2.1992 H 0 0 0 0 0 0 1.1338 3.0990 3.8522 H 0 0 0 0 0 0 -0.1895 5.6186 2.8340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 24 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 M END > ZINC03859262 > 24.7641 > 8.58459e-05 > 1 > ZINC03859262-660 $$$$ ZINC03859377 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.1761 -1.1347 4.2657 C 0 0 0 0 0 0 2.0763 -0.3913 4.8819 N 0 0 0 0 0 0 1.1640 0.3205 4.0572 C 0 0 0 0 0 0 0.1523 1.0041 4.6456 C 0 0 0 0 0 0 -0.0385 1.0227 6.0949 C 0 0 0 0 0 0 -0.9628 1.6146 6.6462 O 0 0 0 0 0 0 0.8905 0.3183 6.7678 N 0 0 0 0 0 0 0.8060 0.3029 7.7696 H 0 0 0 0 0 0 1.9306 -0.3817 6.2437 C 0 0 0 0 0 0 2.6973 -0.9801 6.9961 O 0 0 0 0 0 0 -0.5877 1.6116 3.6335 N 0 0 0 0 0 0 0.0385 1.2212 2.4989 C 0 0 0 0 0 0 1.1060 0.4431 2.6737 N 0 0 0 0 0 0 -0.4325 1.6122 1.2614 N 0 0 0 0 0 0 0.0404 1.3991 -0.0875 C 0 0 0 0 0 0 -1.1508 1.4497 -1.0483 C 0 0 0 0 0 0 -1.8896 2.6320 -0.7834 O 0 0 0 0 0 0 -1.7696 2.4560 3.7549 C 0 0 0 0 0 0 -3.0567 1.6249 3.7454 C 0 0 0 0 0 0 -4.1660 2.5070 3.7455 O 0 0 0 0 0 0 -5.4067 1.8225 3.7789 C 0 0 0 0 0 0 4.1359 -0.7652 4.6288 H 0 0 0 0 0 0 3.1049 -2.1944 4.5136 H 0 0 0 0 0 0 3.1793 -1.0485 3.1790 H 0 0 0 0 0 0 -1.2436 2.2205 1.2325 H 0 0 0 0 0 0 0.5577 0.4408 -0.1553 H 0 0 0 0 0 0 0.7652 2.1766 -0.3317 H 0 0 0 0 0 0 -0.8062 1.4423 -2.0836 H 0 0 0 0 0 0 -1.7940 0.5787 -0.9112 H 0 0 0 0 0 0 -2.5751 2.7142 -1.4310 H 0 0 0 0 0 0 -1.7030 3.0496 4.6661 H 0 0 0 0 0 0 -1.7803 3.1745 2.9350 H 0 0 0 0 0 0 -3.0901 0.9898 2.8584 H 0 0 0 0 0 0 -3.0875 0.9738 4.6209 H 0 0 0 0 0 0 -5.5251 1.1753 2.9088 H 0 0 0 0 0 0 -5.4996 1.2168 4.6815 H 0 0 0 0 0 0 -6.2235 2.5443 3.7742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03859377 > -52.7437 > 7.09647e-05 > 1 > ZINC03859377-661 $$$$ ZINC03859377 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.1884 -1.1230 4.2388 C 0 0 0 0 0 0 2.1091 -0.3440 4.8549 N 0 0 0 0 0 0 1.1186 0.2882 4.0571 C 0 0 0 0 0 0 0.1253 1.0091 4.6200 C 0 0 0 0 0 0 0.0557 1.1358 6.1063 C 0 0 0 0 0 0 -0.8342 1.7563 6.6745 O 0 0 0 0 0 0 1.0489 0.5015 6.7552 N 0 0 0 0 0 0 1.0377 0.5688 7.7614 H 0 0 0 0 0 0 2.0603 -0.2217 6.2169 C 0 0 0 0 0 0 2.8936 -0.7440 6.9454 O 0 0 0 0 0 0 -0.6735 1.5015 3.6189 N 0 0 0 0 0 0 -0.1630 1.0607 2.4516 C 0 0 0 0 0 0 -0.6699 1.3069 1.2485 N 0 0 0 0 0 0 -0.0305 1.1574 -0.0463 C 0 0 0 0 0 0 -0.9977 1.6656 -1.1248 C 0 0 0 0 0 0 -1.5269 2.9005 -0.6710 O 0 0 0 0 0 0 -1.8740 2.3514 3.7212 C 0 0 0 0 0 0 -3.1658 1.5275 3.7732 C 0 0 0 0 0 0 -4.2513 2.4324 3.7813 O 0 0 0 0 0 0 -5.5114 1.7861 3.8593 C 0 0 0 0 0 0 4.1616 -0.7033 4.5024 H 0 0 0 0 0 0 3.1692 -2.1542 4.5979 H 0 0 0 0 0 0 3.1293 -1.1539 3.1516 H 0 0 0 0 0 0 -1.4314 1.9793 1.1345 H 0 0 0 0 0 0 0.2398 0.1178 -0.2371 H 0 0 0 0 0 0 0.8858 1.7503 -0.0659 H 0 0 0 0 0 0 -0.4849 1.7949 -2.0799 H 0 0 0 0 0 0 -1.8145 0.9590 -1.2848 H 0 0 0 0 0 0 -2.0477 3.2864 -1.3644 H 0 0 0 0 0 0 -1.7896 2.9823 4.6064 H 0 0 0 0 0 0 -1.8946 3.0341 2.8699 H 0 0 0 0 0 0 -3.2379 0.8695 2.9056 H 0 0 0 0 0 0 -3.1832 0.9052 4.6697 H 0 0 0 0 0 0 -5.6718 1.1259 3.0060 H 0 0 0 0 0 0 -5.6007 1.2020 4.7763 H 0 0 0 0 0 0 -6.3063 2.5322 3.8596 H 0 0 0 0 0 0 0.9327 0.3214 2.7002 N 0 3 0 0 0 0 1.4967 -0.1249 1.9906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03859377 > -31.2764 > 8.54765e-05 > 1 > ZINC03859377-662 $$$$ ZINC03859379 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.1672 -1.0845 4.3952 C 0 0 0 0 0 0 2.0585 -0.3143 4.9603 N 0 0 0 0 0 0 1.1414 0.3342 4.0901 C 0 0 0 0 0 0 0.1207 1.0430 4.6311 C 0 0 0 0 0 0 -0.0680 1.1615 6.0773 C 0 0 0 0 0 0 -0.9800 1.8035 6.5933 O 0 0 0 0 0 0 0.8602 0.5011 6.7946 N 0 0 0 0 0 0 0.7741 0.5497 7.7952 H 0 0 0 0 0 0 1.9046 -0.2256 6.3183 C 0 0 0 0 0 0 2.6704 -0.7741 7.1087 O 0 0 0 0 0 0 -0.6279 1.5687 3.5804 N 0 0 0 0 0 0 0.0106 1.1181 2.4741 C 0 0 0 0 0 0 1.0904 0.3715 2.7013 N 0 0 0 0 0 0 -0.4592 1.4221 1.2087 N 0 0 0 0 0 0 0.0454 1.0546 -0.1009 C 0 0 0 0 0 0 -0.8330 1.6055 -1.2323 C 0 0 0 0 0 0 -0.3053 1.2194 -2.6197 C 0 0 0 0 0 0 -1.1614 1.7579 -3.6057 O 0 0 0 0 0 0 -1.8293 2.3894 3.6573 C 0 0 0 0 0 0 -3.0834 1.5454 3.7616 C 0 0 0 0 0 0 -3.9258 1.5683 4.8055 C 0 0 0 0 0 0 4.1220 -0.7008 4.7567 H 0 0 0 0 0 0 3.0898 -2.1321 4.6885 H 0 0 0 0 0 0 3.1880 -1.0462 3.3060 H 0 0 0 0 0 0 -1.2928 1.9885 1.1923 H 0 0 0 0 0 0 0.1013 -0.0335 -0.1582 H 0 0 0 0 0 0 1.0665 1.4268 -0.1962 H 0 0 0 0 0 0 -1.8524 1.2327 -1.1211 H 0 0 0 0 0 0 -0.8870 2.6928 -1.1601 H 0 0 0 0 0 0 0.7057 1.6030 -2.7668 H 0 0 0 0 0 0 -0.2640 0.1343 -2.7270 H 0 0 0 0 0 0 -0.8358 1.5210 -4.4622 H 0 0 0 0 0 0 -1.7489 3.0666 4.5078 H 0 0 0 0 0 0 -1.8947 3.0269 2.7758 H 0 0 0 0 0 0 -3.2905 0.8871 2.9295 H 0 0 0 0 0 0 -4.8072 0.9439 4.8264 H 0 0 0 0 0 0 -3.7449 2.2085 5.6580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03859379 > -39.73 > 9.49771e-05 > 1 > ZINC03859379-663 $$$$ ZINC03859379 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.1386 -1.0765 4.3158 C 0 0 0 0 0 0 2.0369 -0.3058 4.9020 N 0 0 0 0 0 0 1.0946 0.3638 4.0769 C 0 0 0 0 0 0 0.0800 1.0753 4.6121 C 0 0 0 0 0 0 -0.0585 1.1625 6.0973 C 0 0 0 0 0 0 -0.9510 1.7993 6.6446 O 0 0 0 0 0 0 0.8866 0.4845 6.7733 N 0 0 0 0 0 0 0.8245 0.5181 7.7792 H 0 0 0 0 0 0 1.9136 -0.2368 6.2630 C 0 0 0 0 0 0 2.6967 -0.8019 7.0147 O 0 0 0 0 0 0 -0.6690 1.5997 3.5887 N 0 0 0 0 0 0 -0.1011 1.1953 2.4335 C 0 0 0 0 0 0 -0.5470 1.4850 1.2111 N 0 0 0 0 0 0 0.0343 1.0651 -0.0570 C 0 0 0 0 0 0 -0.7890 1.5848 -1.2436 C 0 0 0 0 0 0 -0.2155 1.1697 -2.6062 C 0 0 0 0 0 0 -1.0500 1.6958 -3.6134 O 0 0 0 0 0 0 -1.8841 2.4264 3.6781 C 0 0 0 0 0 0 -3.1334 1.5794 3.7981 C 0 0 0 0 0 0 -3.9022 1.5231 4.8956 C 0 0 0 0 0 0 4.1007 -0.6985 4.6684 H 0 0 0 0 0 0 3.0711 -2.1253 4.6124 H 0 0 0 0 0 0 3.1546 -1.0432 3.2273 H 0 0 0 0 0 0 -1.3793 2.0568 1.1105 H 0 0 0 0 0 0 0.0802 -0.0246 -0.0955 H 0 0 0 0 0 0 1.0569 1.4391 -0.1313 H 0 0 0 0 0 0 -1.8150 1.2196 -1.1683 H 0 0 0 0 0 0 -0.8463 2.6742 -1.2040 H 0 0 0 0 0 0 0.7976 1.5533 -2.7370 H 0 0 0 0 0 0 -0.1754 0.0833 -2.6991 H 0 0 0 0 0 0 -0.7147 1.4566 -4.4670 H 0 0 0 0 0 0 -1.7898 3.0931 4.5366 H 0 0 0 0 0 0 -1.9573 3.0713 2.8013 H 0 0 0 0 0 0 -3.4098 0.9906 2.9340 H 0 0 0 0 0 0 -4.7878 0.9038 4.9263 H 0 0 0 0 0 0 -3.6646 2.0947 5.7825 H 0 0 0 0 0 0 0.9790 0.4435 2.7142 N 0 3 0 0 0 0 1.5788 0.0170 2.0221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 37 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03859379 > -15.4164 > 0.000143783 > 1 > ZINC03859379-664 $$$$ ZINC03859593 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -5.7550 3.0549 1.3803 C 0 0 0 0 0 0 -4.3015 3.5480 1.4215 C 0 0 0 0 0 0 -3.4589 2.6838 2.3768 C 0 0 0 0 0 0 -3.7133 3.6355 -0.0039 C 0 0 0 0 0 0 -2.3359 4.1199 -0.0280 N 0 0 0 0 0 0 -1.8913 5.4389 0.0338 C 0 0 0 0 0 0 -2.6502 6.6848 0.1422 C 0 0 0 0 0 0 -3.8770 6.7243 0.1920 O 0 0 0 0 0 0 -1.8745 7.7840 0.1816 N 0 0 0 0 0 0 -2.3478 8.6682 0.2570 H 0 0 0 0 0 0 -0.5176 7.8352 0.1305 C 0 0 0 0 0 0 0.0490 8.9251 0.1784 O 0 0 0 0 0 0 0.1656 6.6523 0.0264 N 0 0 0 0 0 0 -0.5374 5.4188 -0.0226 C 0 0 0 0 0 0 -0.0643 4.1151 -0.1209 N 0 0 0 0 0 0 -1.1910 3.4008 -0.1169 C 0 0 0 0 0 0 -1.2161 2.0180 -0.1807 N 0 0 0 0 0 0 -0.0348 1.2904 -0.1025 N 0 0 0 0 0 0 -0.0139 -0.0399 -0.0138 C 0 0 0 0 0 0 1.0269 -0.6797 0.0724 O 0 0 0 0 0 0 1.6279 6.6518 -0.0323 C 0 0 0 0 0 0 -5.8249 2.0418 0.9831 H 0 0 0 0 0 0 -6.1988 3.0521 2.3766 H 0 0 0 0 0 0 -6.3714 3.7015 0.7542 H 0 0 0 0 0 0 -4.3194 4.5583 1.8339 H 0 0 0 0 0 0 -3.9093 2.6490 3.3695 H 0 0 0 0 0 0 -3.3728 1.6572 2.0204 H 0 0 0 0 0 0 -2.4515 3.0822 2.5025 H 0 0 0 0 0 0 -4.3212 4.2974 -0.6219 H 0 0 0 0 0 0 -3.7609 2.6634 -0.4945 H 0 0 0 0 0 0 -2.0922 1.5252 -0.0880 H 0 0 0 0 0 0 0.8091 1.8511 -0.0995 H 0 0 0 0 0 0 -1.0262 -0.4746 -0.0259 H 0 0 0 0 0 0 1.9754 7.2359 -0.8855 H 0 0 0 0 0 0 2.0449 7.0947 0.8730 H 0 0 0 0 0 0 2.0416 5.6481 -0.1299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03859593 > -46.2128 > 6.3113e-05 > 1 > ZINC03859593-665 $$$$ ZINC03859593 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -5.7860 2.9598 1.3146 C 0 0 0 0 0 0 -4.3420 3.4782 1.3446 C 0 0 0 0 0 0 -3.4552 2.5712 2.2165 C 0 0 0 0 0 0 -3.8048 3.6652 -0.0898 C 0 0 0 0 0 0 -2.4022 4.1222 -0.1279 N 0 0 0 0 0 0 -1.9193 5.3972 0.0356 C 0 0 0 0 0 0 -2.6069 6.6978 0.2946 C 0 0 0 0 0 0 -3.8245 6.7892 0.3932 O 0 0 0 0 0 0 -1.7700 7.7450 0.4065 N 0 0 0 0 0 0 -2.1971 8.6418 0.5824 H 0 0 0 0 0 0 -0.4183 7.7388 0.3106 C 0 0 0 0 0 0 0.2080 8.7823 0.4364 O 0 0 0 0 0 0 0.2033 6.5431 0.0723 N 0 0 0 0 0 0 -0.5738 5.3628 -0.0656 C 0 0 0 0 0 0 -1.3368 3.3190 -0.3312 C 0 0 0 0 0 0 -1.3768 1.9960 -0.5175 N 0 0 0 0 0 0 -0.2098 1.2278 -0.4200 N 0 0 0 0 0 0 0.2721 0.7935 0.7495 C 0 0 0 0 0 0 1.3329 0.1938 0.8171 O 0 0 0 0 0 0 1.6658 6.4988 -0.0334 C 0 0 0 0 0 0 -5.8513 1.9707 0.8596 H 0 0 0 0 0 0 -6.2013 2.8868 2.3208 H 0 0 0 0 0 0 -6.4351 3.6288 0.7477 H 0 0 0 0 0 0 -4.3700 4.4585 1.8235 H 0 0 0 0 0 0 -3.8860 2.4524 3.2120 H 0 0 0 0 0 0 -3.3570 1.5737 1.7873 H 0 0 0 0 0 0 -2.4560 2.9825 2.3556 H 0 0 0 0 0 0 -4.4124 4.3958 -0.6271 H 0 0 0 0 0 0 -3.8950 2.7378 -0.6572 H 0 0 0 0 0 0 -2.2563 1.4884 -0.4825 H 0 0 0 0 0 0 0.2248 0.9321 -1.2874 H 0 0 0 0 0 0 -0.3649 1.0731 1.6038 H 0 0 0 0 0 0 2.0109 7.1428 -0.8452 H 0 0 0 0 0 0 2.1274 6.8599 0.8882 H 0 0 0 0 0 0 2.0535 5.4985 -0.2225 H 0 0 0 0 0 0 -0.2140 4.0624 -0.2964 N 0 3 0 0 0 0 0.7202 3.6902 -0.4109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 36 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 36 37 1 0 0 0 M CHG 1 36 1 M END > ZINC03859593 > -24.7107 > 0.000136091 > 1 > ZINC03859593-666 $$$$ ZINC03859847 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -3.4333 1.0398 2.4846 C 0 0 0 0 0 0 -3.0389 1.7494 3.7662 C 0 0 0 0 0 0 -3.8042 1.6950 4.8684 C 0 0 0 0 0 0 -1.7334 2.5288 3.7300 C 0 0 0 0 0 0 -0.5631 1.6669 3.5999 N 0 0 0 0 0 0 0.1432 1.0148 4.6085 C 0 0 0 0 0 0 -0.0674 1.0075 6.0561 C 0 0 0 0 0 0 -0.9598 1.6399 6.6163 O 0 0 0 0 0 0 0.8173 0.2426 6.7227 N 0 0 0 0 0 0 0.7139 0.2017 7.7219 H 0 0 0 0 0 0 1.8399 -0.4809 6.1967 C 0 0 0 0 0 0 2.5652 -1.1348 6.9441 O 0 0 0 0 0 0 2.0181 -0.4474 4.8394 N 0 0 0 0 0 0 1.1459 0.3183 4.0196 C 0 0 0 0 0 0 1.1277 0.4905 2.6404 N 0 0 0 0 0 0 0.0847 1.3016 2.4679 C 0 0 0 0 0 0 -0.3454 1.7463 1.2337 N 0 0 0 0 0 0 0.1058 1.5119 -0.1187 C 0 0 0 0 0 0 -1.1142 1.3972 -1.0364 C 0 0 0 0 0 0 -1.9428 2.5301 -0.8261 O 0 0 0 0 0 0 3.1062 -1.2069 4.2221 C 0 0 0 0 0 0 -2.6991 0.2756 2.2281 H 0 0 0 0 0 0 -4.4034 0.5515 2.5810 H 0 0 0 0 0 0 -3.4934 1.7491 1.6587 H 0 0 0 0 0 0 -4.7318 1.1420 4.8856 H 0 0 0 0 0 0 -3.5125 2.2019 5.7778 H 0 0 0 0 0 0 -1.6251 3.1337 4.6304 H 0 0 0 0 0 0 -1.7586 3.2406 2.9047 H 0 0 0 0 0 0 -1.1828 2.3160 1.2118 H 0 0 0 0 0 0 0.7102 0.6042 -0.1585 H 0 0 0 0 0 0 0.7442 2.3408 -0.4265 H 0 0 0 0 0 0 -0.8013 1.3468 -2.0805 H 0 0 0 0 0 0 -1.6760 0.4871 -0.8188 H 0 0 0 0 0 0 -2.6462 2.5111 -1.4593 H 0 0 0 0 0 0 4.0678 -0.9025 4.6374 H 0 0 0 0 0 0 2.9781 -2.2736 4.4094 H 0 0 0 0 0 0 3.1537 -1.0632 3.1426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03859847 > -54.6607 > 4.27837e-05 > 1 > ZINC03859847-667 $$$$ ZINC03859847 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.5883 0.7543 2.7158 C 0 0 0 0 0 0 -3.1334 1.6236 3.8719 C 0 0 0 0 0 0 -3.8195 1.6856 5.0241 C 0 0 0 0 0 0 -1.8614 2.4233 3.6493 C 0 0 0 0 0 0 -0.6674 1.5649 3.5452 N 0 0 0 0 0 0 0.0890 1.0291 4.5566 C 0 0 0 0 0 0 -0.0141 1.1339 6.0429 C 0 0 0 0 0 0 -0.8735 1.8041 6.6034 O 0 0 0 0 0 0 0.9248 0.4337 6.7049 N 0 0 0 0 0 0 0.8849 0.4771 7.7115 H 0 0 0 0 0 0 1.9205 -0.3198 6.1794 C 0 0 0 0 0 0 2.7023 -0.9020 6.9196 O 0 0 0 0 0 0 2.0150 -0.4006 4.8169 N 0 0 0 0 0 0 1.0744 0.2886 4.0060 C 0 0 0 0 0 0 -0.1285 1.1436 2.3821 C 0 0 0 0 0 0 -0.5842 1.4357 1.1688 N 0 0 0 0 0 0 0.0682 1.2688 -0.1167 C 0 0 0 0 0 0 -0.8989 1.7367 -1.2137 C 0 0 0 0 0 0 -1.4633 2.9676 -0.7912 O 0 0 0 0 0 0 3.0834 -1.2042 4.2139 C 0 0 0 0 0 0 -2.8567 -0.0238 2.5008 H 0 0 0 0 0 0 -4.5392 0.2668 2.9355 H 0 0 0 0 0 0 -3.7240 1.3577 1.8176 H 0 0 0 0 0 0 -4.7264 1.1166 5.1724 H 0 0 0 0 0 0 -3.4903 2.3088 5.8442 H 0 0 0 0 0 0 -1.7046 3.1281 4.4674 H 0 0 0 0 0 0 -1.9592 3.0312 2.7483 H 0 0 0 0 0 0 -1.3459 2.1049 1.0451 H 0 0 0 0 0 0 0.3587 0.2306 -0.2835 H 0 0 0 0 0 0 0.9741 1.8774 -0.1401 H 0 0 0 0 0 0 -0.3785 1.8594 -2.1656 H 0 0 0 0 0 0 -1.6974 1.0085 -1.3692 H 0 0 0 0 0 0 -1.9693 3.3343 -1.5055 H 0 0 0 0 0 0 4.0623 -0.8504 4.5448 H 0 0 0 0 0 0 2.9935 -2.2491 4.5183 H 0 0 0 0 0 0 3.0784 -1.1776 3.1251 H 0 0 0 0 0 0 0.9355 0.3648 2.6456 N 0 3 0 0 0 0 1.5075 -0.0814 1.9427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 37 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 37 38 1 0 0 0 M CHG 1 37 1 M END > ZINC03859847 > -37.9983 > 8.73656e-05 > 1 > ZINC03859847-668 $$$$ ZINC03859933 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.6229 -2.1389 0.3039 C 0 0 0 0 0 0 -4.1112 -2.2456 0.2528 C 0 0 0 0 0 0 -3.2999 -0.9796 0.1368 C 0 0 0 0 0 0 -3.8812 0.2301 0.0437 C 0 0 0 0 0 0 -1.9178 -1.1014 0.1171 N 0 0 0 0 0 0 -1.2911 -0.3236 -0.0321 H 0 0 0 0 0 0 -1.3734 -2.3859 0.2636 N 0 0 0 0 0 0 -0.0711 -2.7556 0.1029 C 0 0 0 0 0 0 1.0667 -2.0390 -0.0339 C 0 0 0 0 0 0 1.2315 -0.5848 0.1051 C 0 0 0 0 0 0 0.6493 0.1245 1.1807 C 0 0 0 0 0 0 0.8141 1.5192 1.2903 C 0 0 0 0 0 0 1.5700 2.2101 0.3269 C 0 0 0 0 0 0 2.1424 1.5144 -0.7519 C 0 0 0 0 0 0 1.9867 0.1197 -0.8568 C 0 0 0 0 0 0 2.8189 2.2152 -1.7047 O 0 0 0 0 0 0 1.7830 3.5509 0.4392 O 0 0 0 0 0 0 -0.1252 -4.2050 0.0444 C 0 0 0 0 0 0 0.8382 -4.9609 -0.0766 O 0 0 0 0 0 0 -1.4581 -4.5898 0.1472 N 0 0 0 0 0 0 -2.1647 -3.5123 0.2444 C 0 0 0 0 0 0 -3.5645 -3.4095 0.3042 N 0 0 0 0 0 0 -5.9329 -1.5336 1.1554 H 0 0 0 0 0 0 -6.0032 -1.6904 -0.6136 H 0 0 0 0 0 0 -6.0748 -3.1258 0.4095 H 0 0 0 0 0 0 -4.9527 0.3650 0.0503 H 0 0 0 0 0 0 -3.2863 1.1274 -0.0427 H 0 0 0 0 0 0 1.9890 -2.5851 -0.1788 H 0 0 0 0 0 0 0.0855 -0.4027 1.9383 H 0 0 0 0 0 0 0.3794 2.0539 2.1225 H 0 0 0 0 0 0 2.4324 -0.4043 -1.6902 H 0 0 0 0 0 0 2.4542 3.0830 -1.8015 H 0 0 0 0 0 0 2.6718 3.7696 0.1981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03859933 > 13.1225 > 0.000132701 > 1 > ZINC03859933-669 $$$$ ZINC03860048 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.5120 7.3740 1.1611 C 0 0 0 0 0 0 2.0610 5.9494 0.9035 C 0 0 0 0 0 0 0.6035 5.6934 0.6125 C 0 0 0 0 0 0 -0.3038 6.6867 0.6026 C 0 0 0 0 0 0 0.2187 4.3844 0.3597 N 0 0 0 0 0 0 -0.7351 4.1100 0.1708 H 0 0 0 0 0 0 1.2212 3.4035 0.3316 N 0 0 0 0 0 0 1.0559 2.0522 0.2654 C 0 0 0 0 0 0 -0.0279 1.2809 0.0267 C 0 0 0 0 0 0 -1.3661 1.7284 -0.3842 C 0 0 0 0 0 0 -1.5372 2.6651 -1.4266 C 0 0 0 0 0 0 -2.8261 3.0949 -1.7897 C 0 0 0 0 0 0 -3.9479 2.5816 -1.1163 C 0 0 0 0 0 0 -3.8040 1.6350 -0.0841 C 0 0 0 0 0 0 -2.5008 1.2096 0.2753 C 0 0 0 0 0 0 -4.9667 1.1905 0.5111 O 0 0 0 0 0 0 -4.8583 0.2224 1.5447 C 0 0 0 0 0 0 -5.1994 2.9929 -1.4534 O 0 0 0 0 0 0 2.3705 1.5246 0.5818 C 0 0 0 0 0 0 2.6830 0.3350 0.6181 O 0 0 0 0 0 0 3.2139 2.6001 0.8413 N 0 0 0 0 0 0 2.5139 3.6791 0.7161 C 0 0 0 0 0 0 2.9304 5.0011 0.9448 N 0 0 0 0 0 0 2.2912 8.0043 0.3000 H 0 0 0 0 0 0 2.0108 7.7780 2.0403 H 0 0 0 0 0 0 3.5874 7.4109 1.3390 H 0 0 0 0 0 0 -0.0443 7.7167 0.7979 H 0 0 0 0 0 0 -1.3448 6.4864 0.3950 H 0 0 0 0 0 0 0.1024 0.2077 0.0550 H 0 0 0 0 0 0 -0.6793 3.0533 -1.9587 H 0 0 0 0 0 0 -2.9573 3.8118 -2.5874 H 0 0 0 0 0 0 -2.3480 0.4903 1.0652 H 0 0 0 0 0 0 -4.3927 -0.6960 1.1842 H 0 0 0 0 0 0 -4.2906 0.6068 2.3933 H 0 0 0 0 0 0 -5.8547 -0.0336 1.9048 H 0 0 0 0 0 0 -5.8253 2.5295 -0.9125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 23 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC03860048 > 20.9767 > 5.17833e-05 > 1 > ZINC03860048-670 $$$$ ZINC03861948 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.0126 -2.7772 -3.1940 C 0 0 0 0 0 0 3.1677 -2.1283 -2.2725 C 0 0 0 0 0 0 2.9605 -0.7364 -2.3360 C 0 0 0 0 0 0 3.6155 0.0014 -3.3532 C 0 0 0 0 0 0 4.4601 -0.6480 -4.2756 C 0 0 0 0 0 0 4.6702 -2.0442 -4.2074 C 0 0 0 0 0 0 5.5566 -2.7224 -5.1761 N 0 3 0 0 0 0 5.7019 -3.9366 -5.0766 O 0 0 0 0 0 0 6.1078 -2.0386 -6.0330 O 0 5 0 0 0 0 2.1165 -0.1940 -1.3898 O 0 0 0 0 0 0 1.9998 1.1934 -1.3089 C 0 0 2 0 0 0 3.0019 1.6244 -1.2355 H 0 0 0 0 0 0 1.1976 1.5053 -0.0267 C 0 0 1 0 0 0 1.7367 1.0896 0.8259 H 0 0 0 0 0 0 1.1077 3.0379 0.0940 C 0 0 1 0 0 0 2.1155 3.4507 0.1674 H 0 0 0 0 0 0 0.4129 3.6132 -1.1416 C 0 0 2 0 0 0 -0.6173 3.2547 -1.1972 H 0 0 0 0 0 0 1.1903 3.1601 -2.3932 C 0 0 0 0 0 0 1.3229 1.7385 -2.4114 O 0 0 0 0 0 0 0.4090 5.0259 -1.0226 O 0 0 0 0 0 0 0.4011 3.4611 1.2403 O 0 0 0 0 0 0 -0.0842 0.9048 -0.0994 O 0 0 0 0 0 0 4.1539 -3.8461 -3.1214 H 0 0 0 0 0 0 2.6719 -2.7062 -1.5057 H 0 0 0 0 0 0 3.4775 1.0667 -3.4584 H 0 0 0 0 0 0 4.9469 -0.0675 -5.0461 H 0 0 0 0 0 0 0.6699 3.4758 -3.2977 H 0 0 0 0 0 0 2.1814 3.6163 -2.4222 H 0 0 0 0 0 0 -0.1359 5.3792 -1.7111 H 0 0 0 0 0 0 0.1231 4.3456 1.0373 H 0 0 0 0 0 0 0.0351 0.0815 -0.5517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03861948 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 44.6448 > 0.000107486 > 1 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC03861948-671 $$$$ ZINC03861949 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.7849 2.9854 -4.7968 C 0 0 0 0 0 0 5.4057 2.9601 -5.0640 C 0 0 0 0 0 0 4.4930 3.3822 -4.0804 C 0 0 0 0 0 0 4.9482 3.8275 -2.8159 C 0 0 0 0 0 0 6.3433 3.8553 -2.5399 C 0 0 0 0 0 0 7.2466 3.4323 -3.5446 C 0 0 0 0 0 0 6.8778 4.3037 -1.2328 N 0 3 0 0 0 0 8.0504 4.6653 -1.1914 O 0 0 0 0 0 0 6.1490 4.2805 -0.2440 O 0 5 0 0 0 0 4.0550 4.2710 -1.8684 O 0 0 0 0 0 0 2.9773 3.4397 -1.5749 C 0 0 2 0 0 0 2.2410 3.5399 -2.3752 H 0 0 0 0 0 0 2.3870 3.9290 -0.2341 C 0 0 1 0 0 0 2.0984 4.9752 -0.3452 H 0 0 0 0 0 0 1.1494 3.0598 0.0565 C 0 0 1 0 0 0 0.4285 3.1807 -0.7541 H 0 0 0 0 0 0 1.5647 1.5901 0.1508 C 0 0 2 0 0 0 2.2447 1.4428 0.9928 H 0 0 0 0 0 0 2.2698 1.1969 -1.1627 C 0 0 0 0 0 0 3.3477 2.0912 -1.4402 O 0 0 0 0 0 0 0.3944 0.8165 0.3569 O 0 0 0 0 0 0 0.4894 3.4150 1.2527 O 0 0 0 0 0 0 3.3538 3.8222 0.7992 O 0 0 0 0 0 0 7.4897 2.6639 -5.5507 H 0 0 0 0 0 0 5.0472 2.6220 -6.0259 H 0 0 0 0 0 0 3.4394 3.3701 -4.3132 H 0 0 0 0 0 0 8.3093 3.4451 -3.3492 H 0 0 0 0 0 0 2.6642 0.1830 -1.0926 H 0 0 0 0 0 0 1.5682 1.2070 -1.9986 H 0 0 0 0 0 0 0.6591 -0.0693 0.5594 H 0 0 0 0 0 0 0.0065 2.6361 1.4993 H 0 0 0 0 0 0 4.1953 4.0687 0.4300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03861949 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 56.7277 > 0.000163285 > 1 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > 11_R_10_20_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_21_15_19_18 > ZINC03861949-672 $$$$ ZINC03861950 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.2289 8.0440 2.7003 C 0 0 0 0 0 0 -0.6143 6.8577 3.1468 C 0 0 0 0 0 0 -0.9855 5.6068 2.6161 C 0 0 0 0 0 0 -1.9869 5.5642 1.6143 C 0 0 0 0 0 0 -2.6007 6.7512 1.1671 C 0 0 0 0 0 0 -2.2311 8.0051 1.7047 C 0 0 0 0 0 0 -2.8770 9.2485 1.2346 N 0 3 0 0 0 0 -2.5130 10.3117 1.7271 O 0 0 0 0 0 0 -3.7497 9.1592 0.3769 O 0 5 0 0 0 0 -0.3279 4.5025 3.1151 O 0 0 0 0 0 0 -0.7955 3.2356 2.7633 C 0 0 2 0 0 0 -1.8622 3.1449 2.9870 H 0 0 0 0 0 0 0.0097 2.1949 3.5359 C 0 0 1 0 0 0 -0.3824 2.0858 4.5483 H 0 0 0 0 0 0 -0.1716 0.9428 2.6706 C 0 0 1 0 0 0 -0.8983 0.2568 3.1082 H 0 0 0 0 0 0 -0.7066 1.4873 1.3248 C 0 0 1 0 0 0 -1.7711 1.2520 1.2637 H 0 0 0 0 0 0 -0.5652 2.9008 1.4390 O 0 0 0 0 0 0 0.0094 0.9883 0.0583 C 0 0 0 0 0 0 -0.7984 1.2385 -1.0784 O 0 0 0 0 0 0 1.0880 0.3060 2.5939 O 0 0 0 0 0 0 1.3867 2.5658 3.5734 O 0 0 0 0 0 0 -0.9258 8.9902 3.1254 H 0 0 0 0 0 0 0.1516 6.9088 3.9074 H 0 0 0 0 0 0 -2.2939 4.6347 1.1580 H 0 0 0 0 0 0 -3.3584 6.6962 0.3985 H 0 0 0 0 0 0 0.1766 -0.0881 0.1199 H 0 0 0 0 0 0 0.9865 1.4620 -0.0460 H 0 0 0 0 0 0 -0.3019 1.0205 -1.8528 H 0 0 0 0 0 0 1.6739 0.9896 2.9293 H 0 0 0 0 0 0 1.4017 3.4811 3.3118 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03861950 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 49.2175 > 8.10035e-05 > 1 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > 11_R_10_19_13_12 > 13_R_23_11_15_14 > 15_R_22_13_17_16 > 17_S_19_15_20_18 > ZINC03861950-673 $$$$ ZINC03862020 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.2705 5.3799 -3.2848 C 0 0 0 0 0 0 -4.7504 6.3453 -4.1933 C 0 0 0 0 0 0 -5.1417 7.6127 -3.7219 C 0 0 0 0 0 0 -5.0509 7.9271 -2.3535 C 0 0 0 0 0 0 -4.5713 6.9613 -1.4459 C 0 0 0 0 0 0 -4.1787 5.6842 -1.9016 C 0 0 0 0 0 0 -3.7063 4.7664 -0.9327 N 0 0 0 0 0 0 -3.3621 3.6341 -1.3248 N 0 0 0 0 0 0 -2.8851 2.7043 -0.4205 N 0 0 0 0 0 0 -2.4281 1.4478 -1.0128 C 0 0 0 0 0 0 -0.9225 1.4669 -1.3142 C 0 0 0 0 0 0 -0.0046 1.1649 -0.1118 C 0 0 0 0 0 0 -0.4691 1.6665 1.2712 C 0 0 0 0 0 0 -1.0862 3.0763 1.2964 C 0 0 0 0 0 0 -2.5901 3.0704 0.9770 C 0 0 0 0 0 0 -5.7315 8.8560 -4.8678 S 0 0 0 0 0 0 -5.4302 8.4174 -6.2366 O 0 0 0 0 0 0 -7.0822 9.2797 -4.4792 O 0 0 0 0 0 0 -4.7009 10.1714 -4.5599 N 0 0 0 0 0 0 -3.9772 4.4115 -3.6640 H 0 0 0 0 0 0 -4.8221 6.1192 -5.2474 H 0 0 0 0 0 0 -5.3538 8.9069 -2.0132 H 0 0 0 0 0 0 -4.5052 7.2026 -0.3946 H 0 0 0 0 0 0 -2.9831 1.2785 -1.9370 H 0 0 0 0 0 0 -2.6814 0.6213 -0.3481 H 0 0 0 0 0 0 -0.6586 2.4350 -1.7430 H 0 0 0 0 0 0 -0.7078 0.7381 -2.0963 H 0 0 0 0 0 0 0.1434 0.0863 -0.0432 H 0 0 0 0 0 0 0.9819 1.5770 -0.3281 H 0 0 0 0 0 0 -1.1776 0.9561 1.6992 H 0 0 0 0 0 0 0.3925 1.6468 1.9398 H 0 0 0 0 0 0 -0.5483 3.7511 0.6292 H 0 0 0 0 0 0 -0.9632 3.4851 2.2998 H 0 0 0 0 0 0 -3.0134 4.0400 1.2354 H 0 0 0 0 0 0 -3.1001 2.3568 1.6248 H 0 0 0 0 0 0 -3.7935 9.9748 -4.9757 H 0 0 0 0 0 0 -5.1154 10.9996 -4.9813 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC03862020 > -0.902314 > 7.83223e-05 > 1 > ZINC03862020-674 $$$$ ZINC03862878 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.9025 -3.0172 1.3355 C 0 0 0 0 0 0 0.2522 -2.8526 -0.0429 C 0 0 0 0 0 0 -1.0444 -2.1563 0.0061 N 0 0 0 0 0 0 -2.3279 -2.8533 0.0474 C 0 0 0 0 0 0 -2.9102 -3.1173 -1.3448 C 0 0 0 0 0 0 -1.1117 -0.7779 0.0053 N 0 0 0 0 0 0 -0.0561 -0.1137 -0.0087 N 0 0 0 0 0 0 -0.1644 1.2977 -0.0068 C 0 0 0 0 0 0 -1.4064 1.9846 -0.0031 C 0 0 0 0 0 0 -1.4374 3.3941 -0.0015 C 0 0 0 0 0 0 -0.2302 4.1181 -0.0002 C 0 0 0 0 0 0 1.0069 3.4478 -0.0084 C 0 0 0 0 0 0 1.0369 2.0387 -0.0098 C 0 0 0 0 0 0 -0.2549 5.9086 -0.0209 S 0 0 0 0 0 0 -1.6170 6.3584 -0.3354 O 0 0 0 0 0 0 0.4709 6.4225 1.1471 O 0 0 0 0 0 0 0.6884 6.2827 -1.3839 N 0 0 0 0 0 0 1.1064 -2.0498 1.7951 H 0 0 0 0 0 0 0.2555 -3.5778 2.0105 H 0 0 0 0 0 0 1.8481 -3.5537 1.2573 H 0 0 0 0 0 0 0.0906 -3.8377 -0.4821 H 0 0 0 0 0 0 0.9263 -2.3343 -0.7260 H 0 0 0 0 0 0 -2.1922 -3.7968 0.5772 H 0 0 0 0 0 0 -3.0311 -2.2666 0.6407 H 0 0 0 0 0 0 -3.8640 -3.6402 -1.2744 H 0 0 0 0 0 0 -3.0804 -2.1841 -1.8826 H 0 0 0 0 0 0 -2.2365 -3.7308 -1.9435 H 0 0 0 0 0 0 -2.3427 1.4452 -0.0011 H 0 0 0 0 0 0 -2.3799 3.9223 0.0011 H 0 0 0 0 0 0 1.9218 4.0228 -0.0102 H 0 0 0 0 0 0 1.9876 1.5246 -0.0122 H 0 0 0 0 0 0 0.1378 6.0959 -2.2187 H 0 0 0 0 0 0 0.9365 7.2681 -1.3324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 M END > ZINC03862878 > -15.7102 > 9.47552e-05 > 1 > ZINC03862878-675 $$$$ ZINC03862879 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.1576 1.9977 -0.0547 C 0 0 0 0 0 0 -1.1456 3.4060 0.0052 C 0 0 0 0 0 0 0.0812 4.0952 -0.0010 C 0 0 0 0 0 0 1.2979 3.3913 -0.0748 C 0 0 0 0 0 0 1.2850 1.9830 -0.1347 C 0 0 0 0 0 0 0.0628 1.2766 -0.1250 C 0 0 0 0 0 0 0.1293 -0.1363 -0.1865 N 0 0 0 0 0 0 -0.9446 -0.7693 -0.1880 N 0 0 0 0 0 0 -0.9142 -2.1462 -0.2400 N 0 0 0 0 0 0 0.2771 -2.9122 0.1632 C 0 0 0 0 0 0 -0.0310 -3.7886 1.3901 C 0 0 0 0 0 0 -1.2263 -4.5380 1.1703 O 0 0 0 0 0 0 -2.3713 -3.7007 1.0087 C 0 0 0 0 0 0 -2.2074 -2.8243 -0.2453 C 0 0 0 0 0 0 0.0795 5.8851 0.0543 S 0 0 0 0 0 0 -0.6028 6.3369 1.2731 O 0 0 0 0 0 0 1.4208 6.3689 -0.2971 O 0 0 0 0 0 0 -0.9261 6.3020 -1.2504 N 0 0 0 0 0 0 -2.1095 1.4866 -0.0451 H 0 0 0 0 0 0 -2.0677 3.9666 0.0594 H 0 0 0 0 0 0 2.2324 3.9336 -0.0825 H 0 0 0 0 0 0 2.2196 1.4431 -0.1884 H 0 0 0 0 0 0 0.5645 -3.5480 -0.6746 H 0 0 0 0 0 0 1.1316 -2.2704 0.3744 H 0 0 0 0 0 0 -0.1386 -3.1729 2.2847 H 0 0 0 0 0 0 0.7942 -4.4760 1.5768 H 0 0 0 0 0 0 -2.5069 -3.0814 1.8969 H 0 0 0 0 0 0 -3.2617 -4.3232 0.9178 H 0 0 0 0 0 0 -3.0169 -2.0960 -0.3126 H 0 0 0 0 0 0 -2.2608 -3.4456 -1.1397 H 0 0 0 0 0 0 -1.1880 7.2796 -1.1445 H 0 0 0 0 0 0 -0.4083 6.1626 -2.1149 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03862879 > 3.70092 > 9.22636e-05 > 1 > ZINC03862879-676 $$$$ ZINC03862880 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.6163 3.2933 0.1003 C 0 0 0 0 0 0 -4.8397 3.9863 0.2025 C 0 0 0 0 0 0 -4.8621 5.3864 0.0578 C 0 0 0 0 0 0 -3.6758 6.0993 -0.1953 C 0 0 0 0 0 0 -2.4531 5.4055 -0.2970 C 0 0 0 0 0 0 -2.4126 4.0021 -0.1509 C 0 0 0 0 0 0 -1.1490 3.3739 -0.2648 N 0 0 0 0 0 0 -1.1058 2.1325 -0.1596 N 0 0 0 0 0 0 0.1081 1.4846 -0.2548 N 0 0 0 0 0 0 1.3848 2.2033 -0.0747 C 0 0 0 0 0 0 2.1013 1.7476 1.2076 C 0 0 0 0 0 0 2.1895 0.2114 1.2842 C 0 0 0 0 0 0 0.7881 -0.4196 1.1795 C 0 0 0 0 0 0 0.0681 0.0297 -0.1032 C 0 0 0 0 0 0 -6.4122 6.2770 0.1630 S 0 0 0 0 0 0 -7.5167 5.3110 0.1030 O 0 0 0 0 0 0 -6.3295 7.2804 1.2313 O 0 0 0 0 0 0 -6.4564 7.1311 -1.3052 N 0 0 0 0 0 0 -3.6174 2.2191 0.2180 H 0 0 0 0 0 0 -5.7591 3.4518 0.3934 H 0 0 0 0 0 0 -3.7157 7.1734 -0.3057 H 0 0 0 0 0 0 -1.5419 5.9544 -0.4877 H 0 0 0 0 0 0 2.0121 1.9865 -0.9399 H 0 0 0 0 0 0 1.2526 3.2846 -0.0603 H 0 0 0 0 0 0 1.5571 2.1226 2.0755 H 0 0 0 0 0 0 3.0981 2.1871 1.2545 H 0 0 0 0 0 0 2.6653 -0.0890 2.2184 H 0 0 0 0 0 0 2.8226 -0.1619 0.4782 H 0 0 0 0 0 0 0.1945 -0.1265 2.0467 H 0 0 0 0 0 0 0.8586 -1.5073 1.2069 H 0 0 0 0 0 0 -0.9662 -0.3183 -0.1014 H 0 0 0 0 0 0 0.5482 -0.4148 -0.9756 H 0 0 0 0 0 0 -6.6854 6.4787 -2.0515 H 0 0 0 0 0 0 -7.1713 7.8509 -1.2278 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03862880 > -2.91971 > 0.000107259 > 1 > ZINC03862880-677 $$$$ ZINC03862881 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.0954 2.2621 1.4550 C 0 0 0 0 0 0 -6.5851 2.9927 0.3534 C 0 0 0 0 0 0 -5.7172 3.8311 -0.3704 C 0 0 0 0 0 0 -4.3649 3.9537 0.0005 C 0 0 0 0 0 0 -3.8762 3.2228 1.1023 C 0 0 0 0 0 0 -4.7330 2.3741 1.8362 C 0 0 0 0 0 0 -4.1706 1.6719 2.9294 N 0 0 0 0 0 0 -4.9210 0.9263 3.5895 N 0 0 0 0 0 0 -4.3786 0.2381 4.6473 N 0 0 0 0 0 0 -2.9638 -0.1231 4.6673 C 0 0 0 0 0 0 -2.8885 -1.3262 5.6154 C 0 0 0 0 0 0 -4.3039 -1.9289 5.5797 C 0 0 0 0 0 0 -5.2210 -0.7253 5.3333 C 0 0 0 0 0 0 -6.3588 4.7700 -1.7537 S 0 0 0 0 0 0 -6.9107 3.8508 -2.7563 O 0 0 0 0 0 0 -5.3796 5.8023 -2.1177 O 0 0 0 0 0 0 -7.6777 5.5953 -1.0706 N 0 0 0 0 0 0 -6.7762 1.6208 1.9962 H 0 0 0 0 0 0 -7.6202 2.9157 0.0532 H 0 0 0 0 0 0 -3.7106 4.6042 -0.5617 H 0 0 0 0 0 0 -2.8372 3.3148 1.3853 H 0 0 0 0 0 0 -2.6447 -0.4042 3.6624 H 0 0 0 0 0 0 -2.3561 0.7153 5.0100 H 0 0 0 0 0 0 -2.6692 -0.9777 6.6255 H 0 0 0 0 0 0 -2.1130 -2.0389 5.3334 H 0 0 0 0 0 0 -4.5590 -2.4768 6.4873 H 0 0 0 0 0 0 -4.3812 -2.6208 4.7398 H 0 0 0 0 0 0 -5.5609 -0.2866 6.2722 H 0 0 0 0 0 0 -6.0939 -0.9882 4.7337 H 0 0 0 0 0 0 -8.2498 5.9561 -1.8308 H 0 0 0 0 0 0 -7.3210 6.3573 -0.4988 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03862881 > 8.91204 > 0.000100459 > 1 > ZINC03862881-678 $$$$ ZINC03862882 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4878 1.4888 3.2050 C 0 0 0 0 0 0 -1.8253 1.1556 2.0064 C 0 0 0 0 0 0 -0.9048 2.0595 1.4448 C 0 0 0 0 0 0 -0.6458 3.2963 2.0652 C 0 0 0 0 0 0 -1.3091 3.6288 3.2640 C 0 0 0 0 0 0 -2.2367 2.7232 3.8419 C 0 0 0 0 0 0 -2.9394 2.9892 5.0419 N 0 0 0 0 0 0 -2.7280 4.0789 5.6102 N 0 0 0 0 0 0 -3.4101 4.3433 6.7727 N 0 0 0 0 0 0 -4.7136 3.7411 7.0385 C 0 0 0 0 0 0 -5.3747 4.6885 8.0470 C 0 0 0 0 0 0 -4.6760 6.0400 7.8158 C 0 0 0 0 0 0 -3.2610 5.6613 7.3631 C 0 0 0 0 0 0 -0.0863 1.6341 -0.0901 S 0 0 0 0 0 0 0.6608 0.3824 0.0830 O 0 0 0 0 0 0 0.5532 2.8392 -0.6338 O 0 0 0 0 0 0 -1.3868 1.2858 -1.1267 N 0 0 0 0 0 0 -3.1916 0.7920 3.6376 H 0 0 0 0 0 0 -2.0114 0.2127 1.5126 H 0 0 0 0 0 0 0.0612 3.9819 1.6208 H 0 0 0 0 0 0 -1.0952 4.5809 3.7281 H 0 0 0 0 0 0 -5.2912 3.6985 6.1138 H 0 0 0 0 0 0 -4.5987 2.7299 7.4311 H 0 0 0 0 0 0 -5.1653 4.3419 9.0599 H 0 0 0 0 0 0 -6.4576 4.7414 7.9307 H 0 0 0 0 0 0 -4.6808 6.6809 8.6980 H 0 0 0 0 0 0 -5.1822 6.5759 7.0116 H 0 0 0 0 0 0 -2.5789 5.5895 8.2110 H 0 0 0 0 0 0 -2.8529 6.3746 6.6452 H 0 0 0 0 0 0 -1.0179 0.7955 -1.9384 H 0 0 0 0 0 0 -1.8212 2.1624 -1.4055 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03862882 > 8.95382 > 0.00010437 > 1 > ZINC03862882-679 $$$$ ZINC03863020 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.1557 2.2948 -1.5305 C 0 0 0 0 0 0 3.6086 2.1580 -0.1026 C 0 0 0 0 0 0 2.3295 1.3235 -0.0430 C 0 0 0 0 0 0 1.0173 1.9176 -0.0425 C 0 0 0 0 0 0 -0.1404 1.2425 0.0336 N 0 0 0 0 0 0 0.0144 -0.1367 0.0753 N 0 3 0 0 0 0 -1.0287 -0.9485 0.1353 C 0 0 0 0 0 0 -0.5745 -2.2091 0.1545 N 0 0 0 0 0 0 0.7754 -2.0345 0.0863 N 0 0 0 0 0 0 1.1880 -0.7424 0.0607 C 0 0 0 0 0 0 2.3852 -0.0556 0.0143 C 0 0 0 0 0 0 3.5852 -0.7185 0.0349 O 0 0 0 0 0 0 1.7360 -3.1497 -0.0236 C 0 0 0 0 0 0 2.2564 -3.3252 -1.4572 C 0 0 0 0 0 0 2.0984 -2.4278 -2.2885 O 0 0 0 0 0 0 2.8766 -4.4760 -1.7510 N 0 0 0 0 0 0 3.3390 -4.7139 -3.0437 N 0 0 0 0 0 0 0.8773 3.4283 -0.1276 C 0 0 0 0 0 0 4.3906 1.3254 -1.9717 H 0 0 0 0 0 0 3.4411 2.7918 -2.1877 H 0 0 0 0 0 0 5.0713 2.8883 -1.5398 H 0 0 0 0 0 0 3.4435 3.1486 0.3209 H 0 0 0 0 0 0 4.3672 1.7107 0.5413 H 0 0 0 0 0 0 -2.0673 -0.6461 0.1569 H 0 0 0 0 0 0 4.3366 -0.2028 -0.2278 H 0 0 0 0 0 0 2.5612 -2.9850 0.6693 H 0 0 0 0 0 0 1.2276 -4.0620 0.2918 H 0 0 0 0 0 0 2.9888 -5.2117 -1.0661 H 0 0 0 0 0 0 2.8666 -4.0660 -3.6761 H 0 0 0 0 0 0 4.3373 -4.5168 -3.0939 H 0 0 0 0 0 0 1.2352 3.9001 0.7879 H 0 0 0 0 0 0 1.4432 3.8264 -0.9702 H 0 0 0 0 0 0 -0.1635 3.7257 -0.2659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 1 6 1 M END > ZINC03863020 > 76.4076 > 5.29315e-05 > 1 > ZINC03863020-680 $$$$ ZINC03863172 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -4.4469 4.1685 3.5299 C 0 0 0 0 0 0 -5.7730 4.5452 2.8421 C 0 0 0 0 0 0 -6.7144 3.4967 3.0288 O 0 0 0 0 0 0 -6.2820 2.2807 2.4306 C 0 0 0 0 0 0 -4.9708 1.8246 3.0994 C 0 0 0 0 0 0 -3.9488 2.8769 3.0490 N 0 0 0 0 0 0 -2.6628 2.6546 2.7199 C 0 0 0 0 0 0 -2.2018 2.1080 1.4907 C 0 0 0 0 0 0 -0.8030 1.9243 1.3022 C 0 0 0 0 0 0 0.0872 2.2873 2.3544 C 0 0 0 0 0 0 -0.4363 2.8286 3.5608 C 0 0 0 0 0 0 0.3179 3.1934 4.6190 N 0 0 0 0 0 0 1.5255 2.1006 2.1965 C 0 0 0 0 0 0 2.6623 1.9577 2.0752 N 0 0 0 0 0 0 -0.2619 1.3082 0.0041 C 0 0 0 0 0 0 -0.1151 -0.1453 0.1512 C 0 0 0 0 0 0 -0.0037 -1.2839 0.2863 N 0 0 0 0 0 0 -3.1310 1.7598 0.4186 C 0 0 0 0 0 0 -3.8549 1.4808 -0.4360 N 0 0 0 0 0 0 -4.6025 4.1131 4.6084 H 0 0 0 0 0 0 -3.7125 4.9559 3.3534 H 0 0 0 0 0 0 -5.6242 4.7335 1.7773 H 0 0 0 0 0 0 -6.1743 5.4628 3.2735 H 0 0 0 0 0 0 -6.1520 2.4133 1.3552 H 0 0 0 0 0 0 -7.0558 1.5242 2.5644 H 0 0 0 0 0 0 -4.6199 0.9009 2.6380 H 0 0 0 0 0 0 -5.1703 1.5834 4.1448 H 0 0 0 0 0 0 1.3264 3.0805 4.6283 H 0 0 0 0 0 0 -0.0693 3.5423 5.4856 H 0 0 0 0 0 0 0.7095 1.7190 -0.2706 H 0 0 0 0 0 0 -0.9036 1.4964 -0.8563 H 0 0 0 0 0 0 -1.7718 2.9895 3.6743 N 0 3 0 0 0 0 -2.1809 3.3593 4.5340 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 3 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 3 0 0 0 18 19 3 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03863172 > 44.1808 > 0.000116802 > 1 > ZINC03863172-681 $$$$ ZINC03863667 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.5296 6.0133 -5.2358 C 0 0 0 0 0 0 6.7603 5.3366 -4.1578 N 0 0 0 0 0 0 5.3278 5.1867 -4.3105 C 0 0 0 0 0 0 4.7909 5.6683 -5.3082 O 0 0 0 0 0 0 4.6198 4.4142 -3.2959 C 0 0 0 0 0 0 3.3685 3.9646 -3.5712 C 0 0 0 0 0 0 2.5750 2.9851 -2.8100 C 0 0 0 0 0 0 1.2590 3.3021 -2.4048 C 0 0 0 0 0 0 0.4767 2.3627 -1.6973 C 0 0 0 0 0 0 1.0060 1.0902 -1.4031 C 0 0 0 0 0 0 2.3057 0.7682 -1.8219 C 0 0 0 0 0 0 3.0864 1.6975 -2.5220 C 0 0 0 0 0 0 4.3284 1.2852 -2.9086 O 0 0 0 0 0 0 2.8035 -0.4683 -1.5486 O 0 0 0 0 0 0 0.2915 0.1431 -0.7256 O 0 0 0 0 0 0 5.3068 4.1435 -2.0302 C 0 0 0 0 0 0 4.7504 3.8061 -0.9850 O 0 0 0 0 0 0 6.7463 4.2867 -2.0159 N 0 0 0 0 0 0 7.4043 4.8561 -3.0603 C 0 0 0 0 0 0 7.4964 3.8321 -0.8150 C 0 0 0 0 0 0 6.9240 6.3993 -6.0570 H 0 0 0 0 0 0 8.0756 6.8650 -4.8298 H 0 0 0 0 0 0 8.2452 5.3194 -5.6772 H 0 0 0 0 0 0 2.9295 4.2099 -4.5293 H 0 0 0 0 0 0 0.8423 4.2731 -2.6310 H 0 0 0 0 0 0 -0.5247 2.6285 -1.3909 H 0 0 0 0 0 0 4.3500 0.3744 -2.6215 H 0 0 0 0 0 0 2.1071 -0.9199 -1.0812 H 0 0 0 0 0 0 -0.5806 0.4198 -0.4832 H 0 0 0 0 0 0 9.2822 4.6369 -2.1929 H 0 0 0 0 0 0 7.9414 4.6864 -0.3046 H 0 0 0 0 0 0 6.8925 3.2984 -0.0795 H 0 0 0 0 0 0 8.2910 3.1442 -1.1033 H 0 0 0 0 0 0 8.7589 4.9749 -2.9924 N 0 3 0 0 0 0 9.2978 5.3877 -3.7449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 30 34 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03863667 > 20.3132 > 9.35108e-05 > 1 > ZINC03863667-682 $$$$ ZINC03867922 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4760 7.5840 -2.2553 C 0 0 0 0 0 0 1.0310 7.7495 -1.7547 C 0 0 0 0 0 0 0.7470 7.0861 -0.3855 C 0 0 1 0 0 0 -0.7520 6.9648 -0.1244 C 0 0 0 0 0 0 -1.5035 7.9316 0.0114 O 0 0 0 0 0 0 -1.0672 5.6673 -0.0214 N 0 0 0 0 0 0 0.0163 4.8872 -0.2146 C 0 0 0 0 0 0 0.0594 3.6595 -0.2125 O 0 0 0 0 0 0 1.0791 5.6744 -0.3999 N 0 0 0 0 0 0 -2.3596 5.2119 0.0746 N 0 0 0 0 0 0 -2.7936 4.5964 1.1277 C 0 0 0 0 0 0 -2.0801 4.4376 2.4141 C 0 0 0 0 0 0 -1.4782 5.5533 3.0422 C 0 0 0 0 0 0 -0.7964 5.4128 4.2656 C 0 0 0 0 0 0 -0.7211 4.1505 4.8825 C 0 0 0 0 0 0 -1.3362 3.0371 4.2799 C 0 0 0 0 0 0 -2.0234 3.1739 3.0552 C 0 0 0 0 0 0 -2.6241 2.0734 2.5057 O 0 0 0 0 0 0 -0.0645 3.9974 6.0680 O 0 0 0 0 0 0 1.4540 7.8045 0.7816 C 0 0 0 0 0 0 2.6091 8.0895 -3.2121 H 0 0 0 0 0 0 3.1949 8.0140 -1.5580 H 0 0 0 0 0 0 2.7343 6.5355 -2.4046 H 0 0 0 0 0 0 0.3544 7.3464 -2.5111 H 0 0 0 0 0 0 0.7936 8.8131 -1.6933 H 0 0 0 0 0 0 2.0008 5.3132 -0.5828 H 0 0 0 0 0 0 -3.7807 4.1373 1.0673 H 0 0 0 0 0 0 -1.5501 6.5320 2.5908 H 0 0 0 0 0 0 -0.3435 6.2809 4.7218 H 0 0 0 0 0 0 -1.2792 2.0780 4.7730 H 0 0 0 0 0 0 -2.4040 1.2614 2.9359 H 0 0 0 0 0 0 0.3053 4.7953 6.4138 H 0 0 0 0 0 0 1.1486 7.4011 1.7484 H 0 0 0 0 0 0 2.5376 7.7097 0.7169 H 0 0 0 0 0 0 1.2149 8.8689 0.7859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03867922 > 3_S_9_4_2_20 > 41.4429 > 3.68215e-05 > 1 > 3_S_9_4_2_20 > 3_S_9_4_2_20 > ZINC03867922-683 $$$$ ZINC03867923 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.6525 1.6308 -5.9859 C 0 0 0 0 0 0 3.9632 2.1610 -5.3803 C 0 0 0 0 0 0 3.7817 3.3340 -4.3863 C 0 0 2 0 0 0 5.0415 3.5543 -3.5530 C 0 0 0 0 0 0 6.1336 3.8635 -4.0321 O 0 0 0 0 0 0 4.7569 3.3035 -2.2686 N 0 0 0 0 0 0 3.4559 2.9827 -2.1126 C 0 0 0 0 0 0 2.8756 2.7167 -1.0630 O 0 0 0 0 0 0 2.8716 2.9816 -3.3134 N 0 0 0 0 0 0 5.6421 3.5287 -1.2426 N 0 0 0 0 0 0 6.1148 2.5634 -0.5207 C 0 0 0 0 0 0 5.9421 1.1142 -0.7640 C 0 0 0 0 0 0 6.1878 0.5689 -2.0461 C 0 0 0 0 0 0 6.0238 -0.8078 -2.2891 C 0 0 0 0 0 0 5.6236 -1.6590 -1.2428 C 0 0 0 0 0 0 5.3997 -1.1329 0.0435 C 0 0 0 0 0 0 5.5657 0.2461 0.2922 C 0 0 0 0 0 0 5.3552 0.7212 1.5586 O 0 0 0 0 0 0 5.4602 -2.9952 -1.4615 O 0 0 0 0 0 0 3.3397 4.6381 -5.0796 C 0 0 0 0 0 0 2.8551 0.8235 -6.6902 H 0 0 0 0 0 0 1.9854 1.2337 -5.2207 H 0 0 0 0 0 0 2.1178 2.4095 -6.5296 H 0 0 0 0 0 0 4.6279 2.4756 -6.1870 H 0 0 0 0 0 0 4.4767 1.3322 -4.8889 H 0 0 0 0 0 0 1.8972 2.7670 -3.4469 H 0 0 0 0 0 0 6.6920 2.8359 0.3633 H 0 0 0 0 0 0 6.5190 1.2083 -2.8512 H 0 0 0 0 0 0 6.2150 -1.1970 -3.2784 H 0 0 0 0 0 0 5.1049 -1.8022 0.8380 H 0 0 0 0 0 0 4.9693 0.0898 2.1461 H 0 0 0 0 0 0 5.6464 -3.2703 -2.3462 H 0 0 0 0 0 0 4.0174 4.8954 -5.8949 H 0 0 0 0 0 0 2.3368 4.5544 -5.4974 H 0 0 0 0 0 0 3.3351 5.4817 -4.3872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03867923 > 3_R_9_4_2_20 > 41.4085 > 6.79234e-05 > 1 > 3_R_9_4_2_20 > 3_R_9_4_2_20 > ZINC03867923-684 $$$$ ZINC03867925 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.2301 -1.6723 3.8150 C 0 0 0 0 0 0 -0.2017 -0.7959 4.5504 C 0 0 0 0 0 0 -0.2069 0.6922 4.1252 C 0 0 1 0 0 0 1.0506 1.4135 4.6031 C 0 0 0 0 0 0 1.3310 1.5861 5.7903 O 0 0 0 0 0 0 1.7320 1.8452 3.5341 N 0 0 0 0 0 0 1.1203 1.4791 2.3883 C 0 0 0 0 0 0 1.4991 1.6975 1.2400 O 0 0 0 0 0 0 -0.0095 0.8370 2.6957 N 0 0 0 0 0 0 2.9809 2.4121 3.6203 N 0 0 0 0 0 0 3.2162 3.6265 3.2381 C 0 0 0 0 0 0 2.2148 4.6323 2.8232 C 0 0 0 0 0 0 1.0455 4.8529 3.5900 C 0 0 0 0 0 0 0.0970 5.8177 3.1965 C 0 0 0 0 0 0 0.3051 6.5727 2.0272 C 0 0 0 0 0 0 1.4688 6.3690 1.2651 C 0 0 0 0 0 0 2.4335 5.4289 1.6721 C 0 0 0 0 0 0 3.5772 5.3480 0.9286 O 0 0 0 0 0 0 1.6677 7.0624 0.1071 O 0 0 0 0 0 0 -1.4775 1.4370 4.5822 C 0 0 0 0 0 0 -1.0447 -1.6980 2.7411 H 0 0 0 0 0 0 -1.1840 -2.7000 4.1762 H 0 0 0 0 0 0 -2.2481 -1.3173 3.9746 H 0 0 0 0 0 0 0.7910 -1.2239 4.3961 H 0 0 0 0 0 0 -0.3799 -0.8617 5.6253 H 0 0 0 0 0 0 -0.6275 0.4538 1.9995 H 0 0 0 0 0 0 4.2581 3.9462 3.2069 H 0 0 0 0 0 0 0.8797 4.2931 4.4992 H 0 0 0 0 0 0 -0.7908 5.9779 3.7911 H 0 0 0 0 0 0 -0.4268 7.3034 1.7143 H 0 0 0 0 0 0 3.7220 6.1682 0.4791 H 0 0 0 0 0 0 1.9262 6.4803 -0.5939 H 0 0 0 0 0 0 -1.4124 2.5077 4.3820 H 0 0 0 0 0 0 -2.3679 1.0648 4.0759 H 0 0 0 0 0 0 -1.6337 1.3184 5.6554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03867925 > 3_S_9_4_2_20 > 29.8683 > 5.21315e-05 > 1 > 3_S_9_4_2_20 > 3_S_9_4_2_20 > ZINC03867925-685 $$$$ ZINC03867926 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.8310 -4.5353 -1.0788 C 0 0 0 0 0 0 -3.5155 -3.1588 -1.0272 C 0 0 0 0 0 0 -3.1466 -2.3054 0.2107 C 0 0 2 0 0 0 -3.5449 -0.8447 0.0163 C 0 0 0 0 0 0 -4.7069 -0.4689 -0.1459 O 0 0 0 0 0 0 -2.4360 -0.0938 0.0039 N 0 0 0 0 0 0 -1.3365 -0.8484 0.2099 C 0 0 0 0 0 0 -0.1715 -0.4651 0.2755 O 0 0 0 0 0 0 -1.7117 -2.1253 0.3201 N 0 0 0 0 0 0 -2.4611 1.2796 -0.0183 N 0 0 0 0 0 0 -1.9527 1.9679 -0.9904 C 0 0 0 0 0 0 -1.4371 1.4492 -2.2762 C 0 0 0 0 0 0 -2.1416 0.4641 -3.0091 C 0 0 0 0 0 0 -1.6387 -0.0222 -4.2327 C 0 0 0 0 0 0 -0.4301 0.4815 -4.7503 C 0 0 0 0 0 0 0.2629 1.4830 -4.0449 C 0 0 0 0 0 0 -0.2400 1.9687 -2.8255 C 0 0 0 0 0 0 0.4929 2.9496 -2.2279 O 0 0 0 0 0 0 1.4306 2.0120 -4.5212 O 0 0 0 0 0 0 -3.7334 -2.8711 1.5192 C 0 0 0 0 0 0 -3.1506 -5.0889 -1.9619 H 0 0 0 0 0 0 -1.7457 -4.4453 -1.1276 H 0 0 0 0 0 0 -3.0812 -5.1407 -0.2077 H 0 0 0 0 0 0 -4.5979 -3.2968 -1.0565 H 0 0 0 0 0 0 -3.2684 -2.6156 -1.9415 H 0 0 0 0 0 0 -1.0588 -2.8751 0.4776 H 0 0 0 0 0 0 -1.8853 3.0474 -0.8515 H 0 0 0 0 0 0 -3.0843 0.0858 -2.6421 H 0 0 0 0 0 0 -2.1867 -0.7773 -4.7778 H 0 0 0 0 0 0 -0.0543 0.1028 -5.6894 H 0 0 0 0 0 0 1.2509 3.0702 -2.7893 H 0 0 0 0 0 0 1.7150 1.6216 -5.3339 H 0 0 0 0 0 0 -4.8108 -3.0188 1.4315 H 0 0 0 0 0 0 -3.2884 -3.8308 1.7807 H 0 0 0 0 0 0 -3.5691 -2.1956 2.3604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03867926 > 3_R_9_4_2_20 > 26.8766 > 5.28616e-05 > 1 > 3_R_9_4_2_20 > 3_R_9_4_2_20 > ZINC03867926-686 $$$$ ZINC03867927 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.0880 -1.6932 -0.4239 C 0 0 0 0 0 0 4.9892 -1.0533 0.4411 C 0 0 0 0 0 0 3.6782 -1.8731 0.5221 C 0 0 1 0 0 0 2.5306 -1.0188 1.0534 C 0 0 0 0 0 0 2.4867 -0.5529 2.1936 O 0 0 0 0 0 0 1.6250 -0.8645 0.0745 N 0 0 0 0 0 0 1.9766 -1.5500 -1.0255 C 0 0 0 0 0 0 1.3530 -1.5927 -2.0838 O 0 0 0 0 0 0 3.1463 -2.1523 -0.7997 N 0 0 0 0 0 0 0.4328 -0.1898 0.1909 N 0 0 0 0 0 0 0.3939 1.1032 0.2310 C 0 0 0 0 0 0 1.5604 2.0018 0.0919 C 0 0 0 0 0 0 1.9979 2.7779 1.1934 C 0 0 0 0 0 0 3.1333 3.5909 1.0227 C 0 0 0 0 0 0 3.8250 3.6769 -0.1273 N 0 0 0 0 0 0 3.3976 2.9577 -1.1793 C 0 0 0 0 0 0 2.2782 2.1015 -1.1310 C 0 0 0 0 0 0 1.9273 1.4081 -2.2626 O 0 0 0 0 0 0 4.2069 3.1070 -2.4510 C 0 0 0 0 0 0 1.3195 2.7297 2.5558 C 0 0 0 0 0 0 0.0114 3.2636 2.5316 O 0 0 0 0 0 0 3.8344 -3.1700 1.3403 C 0 0 0 0 0 0 5.7750 -1.7967 -1.4629 H 0 0 0 0 0 0 6.9870 -1.0761 -0.4172 H 0 0 0 0 0 0 6.3676 -2.6795 -0.0541 H 0 0 0 0 0 0 4.7818 -0.0540 0.0509 H 0 0 0 0 0 0 5.3756 -0.8941 1.4493 H 0 0 0 0 0 0 3.6272 -2.6964 -1.4973 H 0 0 0 0 0 0 -0.5725 1.5806 0.3944 H 0 0 0 0 0 0 3.5103 4.1883 1.8398 H 0 0 0 0 0 0 1.2508 0.7465 -2.1709 H 0 0 0 0 0 0 4.6154 2.1416 -2.7484 H 0 0 0 0 0 0 3.5699 3.4722 -3.2563 H 0 0 0 0 0 0 5.0329 3.8064 -2.3217 H 0 0 0 0 0 0 1.2840 1.7002 2.9147 H 0 0 0 0 0 0 1.9090 3.2863 3.2859 H 0 0 0 0 0 0 -0.3451 3.2342 3.4085 H 0 0 0 0 0 0 2.8768 -3.6716 1.4892 H 0 0 0 0 0 0 4.5009 -3.8790 0.8497 H 0 0 0 0 0 0 4.2454 -2.9603 2.3289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03867927 > 3_S_9_4_2_22 > 8.88884 > 8.88349e-05 > 1 > 3_S_9_4_2_22 > 3_S_9_4_2_22 > ZINC03867927-687 $$$$ ZINC03867928 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.7095 -2.3499 0.7082 C 0 0 0 0 0 0 1.9392 -1.1845 1.3520 C 0 0 0 0 0 0 1.9968 0.1393 0.5527 C 0 0 2 0 0 0 0.9406 1.1308 1.0332 C 0 0 0 0 0 0 0.8939 1.5904 2.1758 O 0 0 0 0 0 0 0.1168 1.4065 0.0099 N 0 0 0 0 0 0 0.4436 0.6966 -1.0822 C 0 0 0 0 0 0 -0.1253 0.7379 -2.1710 O 0 0 0 0 0 0 1.5229 -0.0395 -0.8080 N 0 0 0 0 0 0 -0.9984 2.2068 0.0806 N 0 0 0 0 0 0 -0.8973 3.4958 0.1313 C 0 0 0 0 0 0 0.3650 4.2620 0.0510 C 0 0 0 0 0 0 0.8388 4.9758 1.1792 C 0 0 0 0 0 0 2.0597 5.6653 1.0629 C 0 0 0 0 0 0 2.8002 5.6900 -0.0592 N 0 0 0 0 0 0 2.3404 5.0310 -1.1367 C 0 0 0 0 0 0 1.1363 4.2968 -1.1423 C 0 0 0 0 0 0 0.7585 3.6558 -2.2960 O 0 0 0 0 0 0 3.2081 5.1091 -2.3759 C 0 0 0 0 0 0 0.1054 4.9879 2.5137 C 0 0 0 0 0 0 -1.1349 5.6615 2.4468 O 0 0 0 0 0 0 3.3974 0.7845 0.5663 C 0 0 0 0 0 0 2.3073 -2.6082 -0.2715 H 0 0 0 0 0 0 3.7671 -2.1150 0.5885 H 0 0 0 0 0 0 2.6435 -3.2425 1.3310 H 0 0 0 0 0 0 2.3271 -1.0128 2.3577 H 0 0 0 0 0 0 0.9005 -1.4909 1.4913 H 0 0 0 0 0 0 1.9610 -0.6453 -1.4826 H 0 0 0 0 0 0 -1.8120 4.0755 0.2571 H 0 0 0 0 0 0 2.4654 6.2113 1.9020 H 0 0 0 0 0 0 0.0214 3.0582 -2.2366 H 0 0 0 0 0 0 3.5214 4.1094 -2.6756 H 0 0 0 0 0 0 2.6445 5.5519 -3.1968 H 0 0 0 0 0 0 4.0990 5.7135 -2.2048 H 0 0 0 0 0 0 -0.0561 3.9649 2.8562 H 0 0 0 0 0 0 0.7224 5.4693 3.2739 H 0 0 0 0 0 0 -1.5276 5.6613 3.3086 H 0 0 0 0 0 0 3.7622 0.9049 1.5873 H 0 0 0 0 0 0 4.1256 0.1817 0.0243 H 0 0 0 0 0 0 3.3905 1.7757 0.1085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03867928 > 3_R_9_4_2_22 > 9.0344 > 0.000126427 > 1 > 3_R_9_4_2_22 > 3_R_9_4_2_22 > ZINC03867928-688 $$$$ ZINC03868577 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.0255 2.7222 3.7396 C 0 0 0 0 0 0 3.7494 1.6565 2.8424 O 0 0 0 0 0 0 2.4446 1.4298 2.4615 C 0 0 0 0 0 0 1.3622 2.2617 2.8396 C 0 0 0 0 0 0 0.0560 1.9771 2.4025 C 0 0 0 0 0 0 -0.1853 0.8602 1.5759 C 0 0 0 0 0 0 0.8838 0.0169 1.2149 C 0 0 0 0 0 0 2.2026 0.2972 1.6501 C 0 0 0 0 0 0 3.2939 -0.4749 1.3141 O 0 0 0 0 0 0 3.0787 -1.7301 0.6862 C 0 0 0 0 0 0 -1.5463 0.5675 1.0754 C 0 0 0 0 0 0 -2.2636 1.2635 0.2479 N 0 0 0 0 0 0 -1.5012 2.3218 -0.2118 N 0 0 0 0 0 0 -2.0035 3.2286 -1.0763 C 0 0 0 0 0 0 -3.6135 3.7587 -2.2080 H 0 0 0 0 0 0 -1.1424 4.3334 -1.5113 C 0 0 0 0 0 0 -1.3794 5.1321 -2.6701 C 0 0 0 0 0 0 -0.4762 6.0657 -2.7722 N 0 0 0 0 0 0 0.3786 5.8512 -1.6785 O 0 0 0 0 0 0 -0.0634 4.7625 -0.9072 N 0 0 0 0 0 0 -2.4416 5.0240 -3.5804 N 0 0 0 0 0 0 5.0914 2.7311 3.9678 H 0 0 0 0 0 0 3.7758 3.6888 3.3005 H 0 0 0 0 0 0 3.4891 2.6012 4.6817 H 0 0 0 0 0 0 1.5132 3.1241 3.4717 H 0 0 0 0 0 0 -0.7556 2.6179 2.7200 H 0 0 0 0 0 0 0.6818 -0.8408 0.5905 H 0 0 0 0 0 0 2.6677 -1.6090 -0.3166 H 0 0 0 0 0 0 4.0322 -2.2494 0.5890 H 0 0 0 0 0 0 2.4172 -2.3658 1.2765 H 0 0 0 0 0 0 -1.9911 -0.3555 1.4524 H 0 0 0 0 0 0 -0.5472 2.4276 0.1255 H 0 0 0 0 0 0 -2.1895 4.4262 -4.3598 H 0 0 0 0 0 0 -2.5865 5.9311 -4.0146 H 0 0 0 0 0 0 -3.2776 3.1064 -1.4989 N 0 3 0 0 0 0 -3.8603 2.3503 -1.1647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 16 1 0 0 0 14 35 2 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03868577 > 63.6961 > 0.000127751 > 1 > ZINC03868577-689 $$$$ ZINC03868645 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.7009 1.3327 -0.1774 C 0 0 0 0 0 0 3.4154 1.9028 -0.1405 C 0 0 0 0 0 0 2.2880 1.0665 -0.2755 C 0 0 0 0 0 0 2.4132 -0.2651 -0.4840 N 0 0 0 0 0 0 3.6458 -0.8056 -0.5144 C 0 0 0 0 0 0 4.8280 -0.0580 -0.3488 C 0 0 0 0 0 0 6.1854 -0.6909 -0.4154 C 0 0 0 0 0 0 7.1462 -0.0658 -0.8582 O 0 0 0 0 0 0 6.2952 -1.9245 0.0880 N 0 0 0 0 0 0 7.5280 -2.6922 0.1446 C 0 0 0 0 0 0 7.1801 -4.1815 0.0606 C 0 0 1 0 0 0 6.7416 -4.4134 -0.9125 H 0 0 0 0 0 0 8.3453 -5.1279 0.3437 C 0 0 0 0 0 0 7.6788 -6.3521 0.9603 C 0 0 0 0 0 0 6.2207 -5.9322 1.1623 C 0 0 0 0 0 0 6.2425 -4.5156 1.0719 O 0 0 0 0 0 0 0.9279 1.6728 -0.2637 C 0 0 0 0 0 0 -0.1107 1.3436 0.4014 N 0 0 0 0 0 0 0.1905 0.2991 1.3324 O 0 0 0 0 0 0 5.5768 1.9571 -0.0708 H 0 0 0 0 0 0 3.2977 2.9673 0.0008 H 0 0 0 0 0 0 3.6815 -1.8724 -0.6816 H 0 0 0 0 0 0 5.4918 -2.3789 0.4975 H 0 0 0 0 0 0 8.2059 -2.4194 -0.6666 H 0 0 0 0 0 0 8.0355 -2.4634 1.0825 H 0 0 0 0 0 0 8.9140 -5.3619 -0.5567 H 0 0 0 0 0 0 9.0315 -4.6851 1.0668 H 0 0 0 0 0 0 7.7489 -7.2289 0.3157 H 0 0 0 0 0 0 8.1480 -6.5995 1.9133 H 0 0 0 0 0 0 5.5905 -6.3335 0.3667 H 0 0 0 0 0 0 5.8145 -6.2653 2.1179 H 0 0 0 0 0 0 0.8333 2.5290 -0.9365 H 0 0 0 0 0 0 -0.6699 0.0154 1.6068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC03868645 > 11_R_16_10_13_12 > 11.097 > 9.70433e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC03868645-690 $$$$ ZINC03869005 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4545 0.7576 0.0240 C 0 0 0 0 0 0 -0.4774 1.4069 1.0509 C 0 0 0 0 0 0 -0.0228 1.0963 2.3571 O 0 0 0 0 0 0 -0.7062 1.5737 3.4180 C 0 0 0 0 0 0 -1.7152 2.2727 3.3408 O 0 0 0 0 0 0 -0.1182 1.1705 4.6934 C 0 0 0 0 0 0 -0.4584 1.4111 6.0091 C 0 0 0 0 0 0 0.4619 0.7761 6.8516 N 0 0 0 0 0 0 1.3146 0.1821 6.0277 C 0 0 0 0 0 0 1.0206 0.3813 4.7421 N 0 0 0 0 0 0 1.5210 0.0316 3.9392 H 0 0 0 0 0 0 -1.5366 2.1602 6.4996 N 0 0 0 0 0 0 -1.7725 2.3288 7.7983 N 0 0 0 0 0 0 -2.7898 3.0352 8.1716 C 0 0 0 0 0 0 -3.1865 3.3155 9.5301 C 0 0 0 0 0 0 -4.2350 4.0427 9.6847 N 0 0 0 0 0 0 -4.6098 4.2973 8.3872 N 0 0 0 0 0 0 -3.8293 3.7527 7.4311 C 0 0 0 0 0 0 -3.9541 3.8343 6.2057 O 0 0 0 0 0 0 -5.7894 5.1137 8.1352 C 0 0 0 0 0 0 -2.4116 2.7824 10.5422 N 0 0 0 0 0 0 0.4699 -0.3265 0.1381 H 0 0 0 0 0 0 1.4753 1.1241 0.1332 H 0 0 0 0 0 0 0.1262 0.9816 -0.9911 H 0 0 0 0 0 0 -0.4949 2.4891 0.9125 H 0 0 0 0 0 0 -1.4973 1.0428 0.9175 H 0 0 0 0 0 0 2.1584 -0.4015 6.3667 H 0 0 0 0 0 0 -2.1578 2.5882 5.8103 H 0 0 0 0 0 0 -6.2578 5.4424 9.0636 H 0 0 0 0 0 0 -5.5203 5.9987 7.5572 H 0 0 0 0 0 0 -6.5258 4.5478 7.5634 H 0 0 0 0 0 0 -1.5978 2.2177 10.3335 H 0 0 0 0 0 0 -2.5976 2.9152 11.5221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03869005 > 41.2441 > 0.000124786 > 1 > ZINC03869005-691 $$$$ ZINC03869005 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3139 0.8551 0.0541 C 0 0 0 0 0 0 -0.5831 1.4807 1.1256 C 0 0 0 0 0 0 -0.0858 1.1400 2.4124 O 0 0 0 0 0 0 -0.7325 1.5921 3.5035 C 0 0 0 0 0 0 -1.7404 2.2911 3.4804 O 0 0 0 0 0 0 -0.0746 1.1400 4.7525 C 0 0 0 0 0 0 -0.4123 1.3785 6.0580 C 0 0 0 0 0 0 1.4073 0.1164 6.0480 C 0 0 0 0 0 0 1.0507 0.3596 4.7731 N 0 0 0 0 0 0 1.5204 0.0310 3.9345 H 0 0 0 0 0 0 -1.4341 2.0888 6.5629 N 0 0 0 0 0 0 -1.6803 2.2640 7.8668 N 0 0 0 0 0 0 -2.7148 2.9825 8.1970 C 0 0 0 0 0 0 -3.1860 3.3139 9.5252 C 0 0 0 0 0 0 -4.2399 4.0450 9.5908 N 0 0 0 0 0 0 -4.5458 4.2525 8.2691 N 0 0 0 0 0 0 -3.7163 3.6742 7.3797 C 0 0 0 0 0 0 -3.7652 3.7038 6.1466 O 0 0 0 0 0 0 -5.7108 5.0591 7.9272 C 0 0 0 0 0 0 -2.4876 2.8334 10.6171 N 0 0 0 0 0 0 0.3318 -0.2319 0.1362 H 0 0 0 0 0 0 1.3385 1.2196 0.1315 H 0 0 0 0 0 0 -0.0495 1.1039 -0.9436 H 0 0 0 0 0 0 -0.6048 2.5657 1.0101 H 0 0 0 0 0 0 -1.6072 1.1203 1.0148 H 0 0 0 0 0 0 2.2520 -0.4684 6.3784 H 0 0 0 0 0 0 -2.0756 2.5315 5.8883 H 0 0 0 0 0 0 -6.2266 5.4208 8.8177 H 0 0 0 0 0 0 -5.4133 5.9243 7.3332 H 0 0 0 0 0 0 -6.4193 4.4740 7.3395 H 0 0 0 0 0 0 -1.6627 2.2612 10.5534 H 0 0 0 0 0 0 -2.7767 3.0371 11.5629 H 0 0 0 0 0 0 0.5118 0.7401 6.8353 N 0 3 0 0 0 0 0.4977 0.7532 7.8483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 33 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03869005 > 88.3713 > 7.17993e-05 > 1 > ZINC03869005-692 $$$$ ZINC03869012 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.6035 4.8204 2.7632 C 0 0 0 0 0 0 -1.4421 3.3866 2.5101 N 0 0 0 0 0 0 -1.9640 2.4616 3.4448 C 0 0 0 0 0 0 -1.8011 1.1486 3.1866 C 0 0 0 0 0 0 -1.1269 0.6273 2.0151 C 0 0 0 0 0 0 -1.0218 -0.5908 1.8562 O 0 0 0 0 0 0 -0.6570 1.5913 1.1708 N 0 0 0 0 0 0 -0.7929 2.9510 1.3808 C 0 0 0 0 0 0 -0.3404 3.7652 0.5702 O 0 0 0 0 0 0 0.0469 1.1689 -0.0548 C 0 0 0 0 0 0 -2.3860 0.4579 4.2267 N 0 0 0 0 0 0 -2.4288 -0.5453 4.3228 H 0 0 0 0 0 0 -2.8688 1.3983 5.0538 C 0 0 0 0 0 0 -2.6516 2.6486 4.6467 N 0 0 0 0 0 0 -3.5269 1.0534 6.2150 N 0 0 0 0 0 0 -3.8629 -0.2182 6.8309 C 0 0 0 0 0 0 -4.6193 -0.0322 8.1536 C 0 0 0 0 0 0 -4.9810 -1.3684 8.8158 C 0 0 0 0 0 0 -5.6713 -1.1147 10.0211 O 0 0 0 0 0 0 -0.6299 5.3079 2.8283 H 0 0 0 0 0 0 -2.1639 5.2896 1.9536 H 0 0 0 0 0 0 -2.1359 5.0223 3.6928 H 0 0 0 0 0 0 0.1306 0.0883 -0.1790 H 0 0 0 0 0 0 1.0623 1.5684 -0.0648 H 0 0 0 0 0 0 -0.4686 1.5501 -0.9377 H 0 0 0 0 0 0 -3.8317 1.8675 6.7326 H 0 0 0 0 0 0 -4.4684 -0.7974 6.1325 H 0 0 0 0 0 0 -2.9432 -0.7793 7.0022 H 0 0 0 0 0 0 -4.0131 0.5566 8.8440 H 0 0 0 0 0 0 -5.5327 0.5385 7.9775 H 0 0 0 0 0 0 -5.6114 -1.9667 8.1562 H 0 0 0 0 0 0 -4.0817 -1.9485 9.0284 H 0 0 0 0 0 0 -5.8961 -1.9368 10.4326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03869012 > -21.4285 > 0.000129309 > 1 > ZINC03869012-693 $$$$ ZINC03869012 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.5696 4.8412 2.6995 C 0 0 0 0 0 0 -1.4379 3.3932 2.5012 N 0 0 0 0 0 0 -1.9657 2.4877 3.4463 C 0 0 0 0 0 0 -1.8455 1.1641 3.2653 C 0 0 0 0 0 0 -1.1547 0.6178 2.0671 C 0 0 0 0 0 0 -1.0679 -0.6031 1.9424 O 0 0 0 0 0 0 -0.6759 1.5611 1.2071 N 0 0 0 0 0 0 -0.7946 2.9227 1.3846 C 0 0 0 0 0 0 -0.3378 3.7193 0.5663 O 0 0 0 0 0 0 0.0239 1.1055 -0.0090 C 0 0 0 0 0 0 -2.4364 0.5236 4.3151 N 0 0 0 0 0 0 -2.4751 -0.4880 4.4055 H 0 0 0 0 0 0 -2.9232 1.4614 5.1470 C 0 0 0 0 0 0 -3.5729 1.2131 6.2911 N 0 0 0 0 0 0 -3.8524 -0.1187 6.8111 C 0 0 0 0 0 0 -4.6132 -0.0559 8.1426 C 0 0 0 0 0 0 -4.9282 -1.4397 8.7261 C 0 0 0 0 0 0 -5.6208 -1.2347 9.9351 O 0 0 0 0 0 0 -0.5849 5.3119 2.7391 H 0 0 0 0 0 0 -2.1135 5.2923 1.8668 H 0 0 0 0 0 0 -2.0956 5.1054 3.6153 H 0 0 0 0 0 0 0.0966 0.0214 -0.1116 H 0 0 0 0 0 0 1.0444 1.4923 -0.0293 H 0 0 0 0 0 0 -0.4852 1.4724 -0.9020 H 0 0 0 0 0 0 -3.9183 1.9610 6.8795 H 0 0 0 0 0 0 -4.4366 -0.6755 6.0763 H 0 0 0 0 0 0 -2.9120 -0.6557 6.9464 H 0 0 0 0 0 0 -4.0311 0.5068 8.8751 H 0 0 0 0 0 0 -5.5508 0.4870 8.0078 H 0 0 0 0 0 0 -5.5475 -2.0259 8.0447 H 0 0 0 0 0 0 -4.0152 -2.0059 8.9192 H 0 0 0 0 0 0 -5.8350 -2.0707 10.3296 H 0 0 0 0 0 0 -2.6416 2.6783 4.6263 N 0 3 0 0 0 0 -2.8804 3.5775 5.0247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03869012 > 27.0983 > 0.000112764 > 1 > ZINC03869012-694 $$$$ ZINC03869071 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8780 3.9885 0.0685 C 0 0 0 0 0 0 -3.7010 3.0117 0.0529 C 0 0 0 0 0 0 -2.4965 3.7639 0.0450 O 0 0 0 0 0 0 -1.2996 3.0818 0.0306 C 0 0 0 0 0 0 -1.1832 1.6700 0.0230 C 0 0 0 0 0 0 0.0860 1.0591 0.0083 C 0 0 0 0 0 0 1.2576 1.8409 0.0010 C 0 0 0 0 0 0 1.1443 3.2484 0.0086 C 0 0 0 0 0 0 -0.1246 3.8582 0.0233 C 0 0 0 0 0 0 2.4518 1.2177 -0.0130 N 0 0 0 0 0 0 3.6399 1.8262 -0.0210 N 0 0 0 0 0 0 4.7136 1.0993 -0.0343 C 0 0 0 0 0 0 6.0816 1.5681 -0.0446 C 0 0 0 0 0 0 6.9990 0.6681 -0.0573 N 0 0 0 0 0 0 6.2643 -0.4896 -0.0561 N 0 0 0 0 0 0 4.9283 -0.3509 -0.0431 C 0 0 0 0 0 0 4.0732 -1.2400 -0.0395 O 0 0 0 0 0 0 6.2934 2.9324 -0.0401 N 0 0 0 0 0 0 -4.8437 4.6255 0.9525 H 0 0 0 0 0 0 -4.8603 4.6336 -0.8101 H 0 0 0 0 0 0 -5.8286 3.4553 0.0751 H 0 0 0 0 0 0 -3.7611 2.3792 -0.8342 H 0 0 0 0 0 0 -3.7444 2.3711 0.9351 H 0 0 0 0 0 0 -2.0517 1.0304 0.0281 H 0 0 0 0 0 0 0.1497 -0.0192 0.0027 H 0 0 0 0 0 0 2.0254 3.8713 0.0033 H 0 0 0 0 0 0 -0.1995 4.9352 0.0290 H 0 0 0 0 0 0 2.4334 0.1974 -0.0176 H 0 0 0 0 0 0 6.7444 -1.3777 -0.0647 H 0 0 0 0 0 0 5.5244 3.5875 -0.0299 H 0 0 0 0 0 0 7.2082 3.3528 -0.0464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03869071 > 57.7625 > 0.000167905 > 1 > ZINC03869071-695 $$$$ ZINC03869077 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.7766 7.9209 -0.2454 C 0 0 0 0 0 0 1.1313 6.4421 -0.3202 C 0 0 0 0 0 0 2.2857 6.1161 -0.5803 O 0 0 0 0 0 0 0.1174 5.5866 -0.1031 N 0 0 0 0 0 0 0.1209 4.1643 -0.0976 C 0 0 0 0 0 0 1.2917 3.3787 0.0282 C 0 0 0 0 0 0 1.2083 1.9732 0.0437 C 0 0 0 0 0 0 -0.0394 1.3283 -0.0590 C 0 0 0 0 0 0 -1.2097 2.1101 -0.1744 C 0 0 0 0 0 0 -1.1286 3.5156 -0.1897 C 0 0 0 0 0 0 -0.0764 -0.0180 -0.0395 N 0 0 0 0 0 0 -1.1792 -0.7636 -0.1391 N 0 0 0 0 0 0 -1.0633 -2.0553 -0.1088 C 0 0 0 0 0 0 -2.1303 -3.0247 -0.2036 C 0 0 0 0 0 0 -1.7892 -4.2626 -0.1509 N 0 0 0 0 0 0 -0.4245 -4.1873 -0.0132 N 0 0 0 0 0 0 0.0960 -2.9435 0.0219 C 0 0 0 0 0 0 1.2811 -2.6150 0.1380 O 0 0 0 0 0 0 0.3492 -5.4179 0.0828 C 0 0 0 0 0 0 -3.4207 -2.5504 -0.3422 N 0 0 0 0 0 0 0.3695 8.1695 0.7346 H 0 0 0 0 0 0 1.6654 8.5317 -0.4076 H 0 0 0 0 0 0 0.0445 8.1788 -1.0103 H 0 0 0 0 0 0 -0.7817 6.0172 0.0364 H 0 0 0 0 0 0 2.2682 3.8290 0.1218 H 0 0 0 0 0 0 2.1170 1.3967 0.1377 H 0 0 0 0 0 0 -2.1773 1.6385 -0.2516 H 0 0 0 0 0 0 -2.0398 4.0876 -0.2794 H 0 0 0 0 0 0 0.8214 -0.4956 0.0525 H 0 0 0 0 0 0 0.8969 -5.4480 1.0255 H 0 0 0 0 0 0 -0.2894 -6.3005 0.0316 H 0 0 0 0 0 0 1.0735 -5.4739 -0.7307 H 0 0 0 0 0 0 -3.6202 -1.5611 -0.3805 H 0 0 0 0 0 0 -4.2261 -3.1495 -0.4189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03869077 > 54.8054 > 0.000132741 > 1 > ZINC03869077-696 $$$$ ZINC03869078 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.3010 -0.9780 -0.9021 C 0 0 0 0 0 0 -0.1438 -0.5081 -0.8038 C 0 0 0 0 0 0 -1.0488 -1.3368 -0.8492 O 0 0 0 0 0 0 -0.3201 0.8160 -0.6542 N 0 0 0 0 0 0 -1.5304 1.5530 -0.5396 C 0 0 0 0 0 0 -1.4497 2.8506 0.0075 C 0 0 0 0 0 0 -2.6039 3.6460 0.1367 C 0 0 0 0 0 0 -3.8589 3.1596 -0.2910 C 0 0 0 0 0 0 -3.9405 1.8684 -0.8485 C 0 0 0 0 0 0 -2.7872 1.0712 -0.9773 C 0 0 0 0 0 0 -4.9845 3.8915 -0.1729 N 0 0 0 0 0 0 -4.9883 5.2165 0.0234 N 0 0 0 0 0 0 -6.0727 5.8755 0.3030 C 0 0 0 0 0 0 -7.4143 5.4508 0.6941 C 0 0 0 0 0 0 -8.2768 6.3833 0.8836 N 0 0 0 0 0 0 -7.5427 7.5164 0.6475 N 0 0 0 0 0 0 -6.2479 7.3255 0.3217 C 0 0 0 0 0 0 -5.3966 8.1860 0.0880 O 0 0 0 0 0 0 -8.1834 8.8181 0.7804 C 0 0 0 0 0 0 -7.6718 4.1047 0.8770 N 0 0 0 0 0 0 1.8435 -0.7439 0.0137 H 0 0 0 0 0 0 1.3386 -2.0576 -1.0517 H 0 0 0 0 0 0 1.8036 -0.5021 -1.7440 H 0 0 0 0 0 0 0.5259 1.3550 -0.5649 H 0 0 0 0 0 0 -0.5039 3.2506 0.3416 H 0 0 0 0 0 0 -2.5160 4.6339 0.5654 H 0 0 0 0 0 0 -4.8848 1.4722 -1.1904 H 0 0 0 0 0 0 -2.8907 0.0938 -1.4239 H 0 0 0 0 0 0 -5.8084 3.4639 -0.5777 H 0 0 0 0 0 0 -8.0753 9.3895 -0.1424 H 0 0 0 0 0 0 -9.2476 8.7238 0.9992 H 0 0 0 0 0 0 -7.7180 9.3873 1.5859 H 0 0 0 0 0 0 -6.8948 3.4882 1.0746 H 0 0 0 0 0 0 -8.5425 3.7984 1.2816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03869078 > 63.9093 > 9.49921e-05 > 1 > ZINC03869078-697 $$$$ ZINC03869087 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.6674 1.8098 0.2022 C 0 0 0 0 0 0 6.5473 0.8027 0.0408 C 0 0 0 0 0 0 6.8449 -0.5623 -0.1491 C 0 0 0 0 0 0 5.8027 -1.4970 -0.2980 C 0 0 0 0 0 0 4.4617 -1.0728 -0.2559 C 0 0 0 0 0 0 4.1521 0.2900 -0.0456 C 0 0 0 0 0 0 5.2021 1.2252 0.0937 C 0 0 0 0 0 0 2.8576 0.6583 0.0401 N 0 0 0 0 0 0 2.3904 1.8961 -0.1387 N 0 0 0 0 0 0 1.1084 2.0866 -0.0850 C 0 0 0 0 0 0 0.4055 3.3398 -0.2300 C 0 0 0 0 0 0 -0.8760 3.2924 -0.1424 N 0 0 0 0 0 0 -1.1091 1.9554 0.0730 N 0 0 0 0 0 0 -0.0154 1.1679 0.1185 C 0 0 0 0 0 0 0.0426 -0.0557 0.2820 O 0 0 0 0 0 0 -2.4809 1.4880 0.2210 C 0 0 0 0 0 0 1.1574 4.4781 -0.4493 N 0 0 0 0 0 0 3.4632 -1.9845 -0.4480 O 0 0 0 0 0 0 7.9124 1.9336 1.2574 H 0 0 0 0 0 0 8.5654 1.4827 -0.3229 H 0 0 0 0 0 0 7.3784 2.7810 -0.2003 H 0 0 0 0 0 0 7.8707 -0.8997 -0.1855 H 0 0 0 0 0 0 6.0307 -2.5409 -0.4554 H 0 0 0 0 0 0 4.9764 2.2679 0.2583 H 0 0 0 0 0 0 2.2006 -0.0764 0.2998 H 0 0 0 0 0 0 -2.6027 0.9632 1.1694 H 0 0 0 0 0 0 -3.1928 2.3139 0.1958 H 0 0 0 0 0 0 -2.7333 0.7957 -0.5830 H 0 0 0 0 0 0 2.1649 4.4449 -0.5149 H 0 0 0 0 0 0 0.7554 5.3939 -0.5657 H 0 0 0 0 0 0 2.6641 -1.5677 -0.7337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03869087 > 60.8163 > 0.000175786 > 1 > ZINC03869087-698 $$$$ ZINC03869088 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4785 3.6974 0.7119 C 0 0 0 0 0 0 1.1113 3.1079 0.9922 C 0 0 0 0 0 0 0.9945 1.8084 1.5284 C 0 0 0 0 0 0 -0.2771 1.2603 1.7881 C 0 0 0 0 0 0 -1.4368 2.0109 1.5109 C 0 0 0 0 0 0 -1.3250 3.3113 0.9759 C 0 0 0 0 0 0 -0.0504 3.8579 0.7133 C 0 0 0 0 0 0 -2.4683 3.9745 0.7329 N 0 0 0 0 0 0 -2.5581 5.2958 0.5341 N 0 0 0 0 0 0 -3.6736 5.8699 0.1960 C 0 0 0 0 0 0 -4.9672 5.3450 -0.2364 C 0 0 0 0 0 0 -5.8810 6.2121 -0.4880 N 0 0 0 0 0 0 -5.2356 7.3978 -0.2523 N 0 0 0 0 0 0 -3.9468 7.3038 0.1338 C 0 0 0 0 0 0 -3.1682 8.2272 0.3823 O 0 0 0 0 0 0 -5.9562 8.6490 -0.4458 C 0 0 0 0 0 0 -5.1291 3.9800 -0.3843 N 0 0 0 0 0 0 -2.6800 1.4890 1.7549 O 0 0 0 0 0 0 2.7791 3.4811 -0.3135 H 0 0 0 0 0 0 2.4685 4.7799 0.8449 H 0 0 0 0 0 0 3.2295 3.2841 1.3857 H 0 0 0 0 0 0 1.8801 1.2272 1.7424 H 0 0 0 0 0 0 -0.3478 0.2640 2.1976 H 0 0 0 0 0 0 0.0353 4.8532 0.3015 H 0 0 0 0 0 0 -3.2474 3.4540 1.1272 H 0 0 0 0 0 0 -6.9986 8.4767 -0.7159 H 0 0 0 0 0 0 -5.9352 9.2432 0.4686 H 0 0 0 0 0 0 -5.4898 9.2342 -1.2391 H 0 0 0 0 0 0 -5.9594 3.5814 -0.7907 H 0 0 0 0 0 0 -4.3115 3.3864 -0.4431 H 0 0 0 0 0 0 -2.6399 0.6469 2.1818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03869088 > 67.7806 > 0.000153355 > 1 > ZINC03869088-699 $$$$ ZINC03874074 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -6.1606 6.6251 1.4794 C 0 0 0 0 0 0 -6.2361 5.7293 0.2346 C 0 0 0 0 0 0 -6.3102 6.5479 -1.0597 C 0 0 0 0 0 0 -5.0726 4.9152 0.1662 O 0 0 0 0 0 0 -5.0730 3.6617 0.6682 C 0 0 0 0 0 0 -6.0230 3.1620 1.2741 O 0 0 0 0 0 0 -3.7688 2.9825 0.4517 C 0 0 0 0 0 0 -2.5765 3.7163 0.6626 C 0 0 0 0 0 0 -1.3166 3.1084 0.5013 C 0 0 0 0 0 0 -1.2294 1.7565 0.1217 C 0 0 0 0 0 0 -2.4041 1.0174 -0.1055 C 0 0 0 0 0 0 -3.6686 1.6233 0.0498 C 0 0 0 0 0 0 -5.1085 0.6165 -0.3469 S 0 0 0 0 0 0 -6.0410 1.4127 -1.1556 O 0 0 0 0 0 0 -4.6713 -0.7079 -0.8077 O 0 0 0 0 0 0 -5.8479 0.3731 1.1614 N 0 0 0 0 0 0 -0.0298 1.1792 -0.0289 N 0 0 0 0 0 0 -7.0348 7.2728 1.5484 H 0 0 0 0 0 0 -6.1235 6.0274 2.3906 H 0 0 0 0 0 0 -5.2742 7.2597 1.4594 H 0 0 0 0 0 0 -7.1336 5.1106 0.2913 H 0 0 0 0 0 0 -6.3692 5.8935 -1.9301 H 0 0 0 0 0 0 -7.1923 7.1885 -1.0694 H 0 0 0 0 0 0 -5.4324 7.1834 -1.1800 H 0 0 0 0 0 0 -2.6221 4.7533 0.9640 H 0 0 0 0 0 0 -0.4223 3.6898 0.6753 H 0 0 0 0 0 0 -2.3482 -0.0168 -0.4121 H 0 0 0 0 0 0 -6.2087 1.2800 1.4711 H 0 0 0 0 0 0 -6.6128 -0.2847 1.0367 H 0 0 0 0 0 0 0.0644 0.2168 -0.3236 H 0 0 0 0 0 0 0.8311 1.6912 0.1020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03874074 > -47.7323 > 5.95551e-05 > 1 > ZINC03874074-700 $$$$ ZINC03883295 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4269 1.6604 -2.7375 C 0 0 0 0 0 0 -1.0225 1.9553 -1.3559 C 0 0 0 0 0 0 0.1160 1.3853 -0.0448 S 0 0 0 0 0 0 0.2003 -0.0779 -0.1466 O 0 0 0 0 0 0 1.3344 2.2010 -0.1422 O 0 0 0 0 0 0 -0.7174 1.7992 1.4810 C 0 0 0 0 0 0 -1.6334 0.8891 2.0455 C 0 0 0 0 0 0 -2.3159 1.2311 3.2308 C 0 0 0 0 0 0 -2.0950 2.4856 3.8324 C 0 0 0 0 0 0 -1.1739 3.3910 3.2576 C 0 0 0 0 0 0 -0.4835 3.0535 2.0772 C 0 0 0 0 0 0 -0.9419 4.6235 3.9013 N 0 0 0 0 0 0 -1.7110 5.0688 4.8994 C 0 0 0 0 0 0 -1.4893 6.1419 5.4512 O 0 0 0 0 0 0 -2.9224 4.2015 5.3075 C 0 0 2 0 0 0 -3.0205 4.2839 6.3907 H 0 0 0 0 0 0 -2.7423 2.8053 5.0033 O 0 0 0 0 0 0 -4.2144 4.7221 4.6503 C 0 0 0 0 0 0 -5.4732 4.0377 5.1946 C 0 0 0 0 0 0 -6.6069 4.5546 4.5282 O 0 0 0 0 0 0 -1.0902 1.9918 -3.5362 H 0 0 0 0 0 0 0.5319 2.1652 -2.8632 H 0 0 0 0 0 0 -0.2525 0.5911 -2.8651 H 0 0 0 0 0 0 -1.9704 1.4389 -1.2157 H 0 0 0 0 0 0 -1.1822 3.0224 -1.2135 H 0 0 0 0 0 0 -1.7960 -0.0692 1.5724 H 0 0 0 0 0 0 -3.0084 0.5334 3.6792 H 0 0 0 0 0 0 0.2259 3.7322 1.6254 H 0 0 0 0 0 0 -0.1783 5.2082 3.6015 H 0 0 0 0 0 0 -4.2975 5.7982 4.8133 H 0 0 0 0 0 0 -4.1586 4.5819 3.5702 H 0 0 0 0 0 0 -5.4229 2.9588 5.0390 H 0 0 0 0 0 0 -5.5703 4.2100 6.2676 H 0 0 0 0 0 0 -7.3865 4.1552 4.8867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03883295 > 15_R_17_13_18_16 > -14.1154 > 8.56763e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03883295-701 $$$$ ZINC03885411 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.6285 3.2255 1.7787 C 0 0 0 0 0 0 -1.4323 3.6782 2.8441 C 0 0 0 0 0 0 -2.3844 2.8098 3.4095 C 0 0 0 0 0 0 -2.5512 1.5007 2.9187 C 0 0 0 0 0 0 -1.7405 1.0401 1.8645 C 0 0 0 0 0 0 -0.7931 1.9125 1.2919 C 0 0 0 0 0 0 0.2226 1.3340 -0.0621 S 0 0 0 0 0 0 0.2815 -0.1335 -0.0013 O 0 0 0 0 0 0 1.4546 2.1351 -0.0903 O 0 0 0 0 0 0 -0.6861 1.7484 -1.4741 N 0 0 0 0 0 0 -1.8756 0.9552 -1.8289 C 0 0 0 0 0 0 -3.1687 1.6909 -1.4312 C 0 0 0 0 0 0 -3.1774 3.0009 -1.9837 O 0 0 0 0 0 0 -2.0970 3.7932 -1.5065 C 0 0 0 0 0 0 -0.7523 3.1559 -1.9045 C 0 0 0 0 0 0 -3.4978 0.7201 3.4676 N 0 0 0 0 0 0 -3.1408 3.1891 4.4714 O 0 0 0 0 0 0 0.1159 3.8724 1.3374 H 0 0 0 0 0 0 -1.3092 4.6770 3.2371 H 0 0 0 0 0 0 -1.8363 0.0371 1.4756 H 0 0 0 0 0 0 -1.8698 0.7897 -2.9067 H 0 0 0 0 0 0 -1.8319 -0.0316 -1.3668 H 0 0 0 0 0 0 -3.2796 1.7442 -0.3483 H 0 0 0 0 0 0 -4.0357 1.1465 -1.8063 H 0 0 0 0 0 0 -2.1757 3.9147 -0.4263 H 0 0 0 0 0 0 -2.1766 4.7913 -1.9377 H 0 0 0 0 0 0 0.0832 3.7235 -1.4933 H 0 0 0 0 0 0 -0.6421 3.1898 -2.9888 H 0 0 0 0 0 0 -3.6015 -0.2077 3.0802 H 0 0 0 0 0 0 -4.3930 1.1673 3.6169 H 0 0 0 0 0 0 -3.4699 2.3861 4.8539 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03885411 > -32.6072 > 9.88962e-05 > 1 > ZINC03885411-702 $$$$ ZINC03885459 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.5105 -5.7795 6.0359 C 0 0 0 0 0 0 -1.9254 -5.3669 4.6185 C 0 0 0 0 0 0 -0.7760 -5.4882 3.6081 C 0 0 0 0 0 0 -1.1973 -5.0723 2.1922 C 0 0 0 0 0 0 -0.0691 -5.1940 1.2698 N 0 0 2 0 0 0 -0.2514 -4.5578 -0.3105 S 0 0 0 0 0 0 -1.6005 -4.9248 -0.7638 O 0 0 0 0 0 0 0.9410 -4.9661 -1.0634 O 0 0 0 0 0 0 -0.1910 -2.7920 -0.0409 C 0 0 0 0 0 0 0.8598 -2.2453 0.7219 C 0 0 0 0 0 0 0.9011 -0.8568 0.9587 C 0 0 0 0 0 0 -0.1132 -0.0310 0.4346 C 0 0 0 0 0 0 -1.1742 -0.5886 -0.3131 C 0 0 0 0 0 0 -1.2133 -1.9736 -0.5582 C 0 0 0 0 0 0 -2.1465 0.2216 -0.7602 N 0 0 0 0 0 0 -0.0797 1.2960 0.6154 N 0 0 0 0 0 0 -0.6976 -5.1551 6.4081 H 0 0 0 0 0 0 -2.3462 -5.6822 6.7297 H 0 0 0 0 0 0 -1.1763 -6.8172 6.0646 H 0 0 0 0 0 0 -2.2903 -4.3390 4.6366 H 0 0 0 0 0 0 -2.7642 -5.9852 4.2956 H 0 0 0 0 0 0 -0.4123 -6.5167 3.5965 H 0 0 0 0 0 0 0.0601 -4.8679 3.9353 H 0 0 0 0 0 0 -1.5546 -4.0414 2.1919 H 0 0 0 0 0 0 -2.0197 -5.6940 1.8330 H 0 0 0 0 0 0 0.2589 -6.1548 1.1872 H 0 0 0 0 0 0 1.6258 -2.8979 1.1147 H 0 0 0 0 0 0 1.7117 -0.4385 1.5369 H 0 0 0 0 0 0 -2.0133 -2.4212 -1.1289 H 0 0 0 0 0 0 -2.2728 1.0329 -0.1703 H 0 0 0 0 0 0 -3.0159 -0.2088 -1.0372 H 0 0 0 0 0 0 0.8139 1.6969 0.8552 H 0 0 0 0 0 0 -0.5389 1.7857 -0.1408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 M END > ZINC03885459 > -47.7257 > 8.59416e-05 > 1 > 5_R_6_4_26 > 5_R_6_4_26 > ZINC03885459-703 $$$$ ZINC03885711 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.3457 -1.1266 3.5096 C 0 0 0 0 0 0 0.1164 -1.3939 4.1468 C 0 0 0 0 0 0 -1.1054 -1.2421 3.4457 C 0 0 0 0 0 0 -1.0752 -0.8440 2.0907 C 0 0 0 0 0 0 0.1527 -0.5611 1.4640 C 0 0 0 0 0 0 1.3651 -0.7068 2.1653 C 0 0 0 0 0 0 0.1752 -0.0220 -0.2458 S 0 0 0 0 0 0 -1.0091 -0.5682 -0.9236 O 0 0 0 0 0 0 1.5223 -0.2544 -0.7873 O 0 0 0 0 0 0 -0.0412 1.6914 -0.1454 N 0 0 0 0 0 0 -1.3749 2.2357 0.1670 C 0 0 0 0 0 0 -1.4635 2.6879 1.6376 C 0 0 0 0 0 0 -0.3913 3.5679 1.9523 O 0 0 0 0 0 0 0.8769 2.9458 1.7891 C 0 0 0 0 0 0 1.0756 2.5309 0.3200 C 0 0 0 0 0 0 -2.4251 -1.5326 4.1005 C 0 0 0 0 0 0 -3.4032 -1.8677 3.4369 O 0 0 0 0 0 0 -2.4759 -1.3336 5.4192 N 0 0 0 0 0 0 -3.6453 -1.5168 6.2617 C 0 0 0 0 0 0 -3.1877 -1.9784 7.6513 C 0 0 0 0 0 0 -2.1053 -1.1692 8.0846 O 0 0 0 0 0 0 2.2737 -1.2488 4.0499 H 0 0 0 0 0 0 0.1237 -1.7272 5.1752 H 0 0 0 0 0 0 -1.9928 -0.7447 1.5272 H 0 0 0 0 0 0 2.3005 -0.5015 1.6648 H 0 0 0 0 0 0 -1.5578 3.0900 -0.4852 H 0 0 0 0 0 0 -2.1517 1.5048 -0.0606 H 0 0 0 0 0 0 -1.4536 1.8373 2.3181 H 0 0 0 0 0 0 -2.4060 3.2084 1.8085 H 0 0 0 0 0 0 0.9619 2.0899 2.4590 H 0 0 0 0 0 0 1.6541 3.6512 2.0840 H 0 0 0 0 0 0 2.0261 2.0129 0.1886 H 0 0 0 0 0 0 1.1217 3.4222 -0.3064 H 0 0 0 0 0 0 -1.6520 -1.0193 5.9120 H 0 0 0 0 0 0 -4.1712 -0.5638 6.3314 H 0 0 0 0 0 0 -4.3440 -2.2383 5.8330 H 0 0 0 0 0 0 -4.0125 -1.9175 8.3631 H 0 0 0 0 0 0 -2.8648 -3.0204 7.6187 H 0 0 0 0 0 0 -1.8911 -1.3999 8.9779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03885711 > -20.8637 > 5.88969e-05 > 1 > ZINC03885711-704 $$$$ ZINC03885870 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -7.1666 1.0444 -2.3894 C 0 0 0 0 0 0 -6.7907 2.0994 -1.4419 N 0 0 0 0 0 0 -5.9548 3.1707 -1.9963 C 0 0 0 0 0 0 -6.5735 1.6637 0.2183 S 0 0 0 0 0 0 -7.6567 0.7328 0.5670 O 0 0 0 0 0 0 -6.3745 2.9094 0.9723 O 0 0 0 0 0 0 -5.0265 0.7565 0.1941 C 0 0 0 0 0 0 -5.0425 -0.6506 0.1460 C 0 0 0 0 0 0 -3.8262 -1.3609 0.1305 C 0 0 0 0 0 0 -2.6011 -0.6627 0.1541 C 0 0 0 0 0 0 -2.5812 0.7537 0.1851 C 0 0 0 0 0 0 -3.8061 1.4576 0.2222 C 0 0 0 0 0 0 -1.2891 1.5176 0.2276 C 0 0 0 0 0 0 -1.2201 2.6225 0.7630 O 0 0 0 0 0 0 -0.2543 0.9569 -0.4131 N 0 0 0 0 0 0 0.9875 1.5902 -0.4514 N 0 0 0 0 0 0 -7.9736 0.4371 -1.9769 H 0 0 0 0 0 0 -7.5193 1.4729 -3.3277 H 0 0 0 0 0 0 -6.3159 0.3941 -2.5939 H 0 0 0 0 0 0 -5.9022 4.0088 -1.2998 H 0 0 0 0 0 0 -4.9423 2.8113 -2.1802 H 0 0 0 0 0 0 -6.3729 3.5430 -2.9317 H 0 0 0 0 0 0 -5.9879 -1.1740 0.1340 H 0 0 0 0 0 0 -3.8349 -2.4417 0.1110 H 0 0 0 0 0 0 -1.6807 -1.2293 0.1652 H 0 0 0 0 0 0 -3.8196 2.5378 0.2756 H 0 0 0 0 0 0 -0.3612 0.0667 -0.8755 H 0 0 0 0 0 0 1.0005 2.2450 -1.2317 H 0 0 0 0 0 0 1.0766 2.1489 0.3986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 M END > ZINC03885870 > -1.24238 > 7.54295e-05 > 1 > ZINC03885870-705 $$$$ ZINC03886496 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 0.4101 3.8239 0.5622 C 0 0 0 0 0 0 -0.9960 3.2576 0.7027 C 0 0 0 0 0 0 -1.8699 3.9373 1.2315 O 0 0 0 0 0 0 -1.1775 2.0075 0.2445 N 0 0 0 0 0 0 -2.3728 1.2380 0.2343 C 0 0 0 0 0 0 -2.2474 -0.1656 0.2296 C 0 0 0 0 0 0 -3.3890 -0.9894 0.2013 C 0 0 0 0 0 0 -4.6902 -0.4265 0.1643 C 0 0 0 0 0 0 -4.8064 0.9864 0.1507 C 0 0 0 0 0 0 -3.6641 1.8101 0.1809 C 0 0 0 0 0 0 -6.4153 1.7868 0.0682 S 0 0 0 0 0 0 -7.1863 1.4282 1.2658 O 0 0 0 0 0 0 -6.2542 3.1916 -0.3308 O 0 0 0 0 0 0 -7.1823 1.0085 -1.2342 N 0 0 0 0 0 0 -5.8402 -1.1917 0.1278 O 0 0 0 0 0 0 -5.7304 -2.5928 0.3359 C 0 0 0 0 0 0 1.1199 3.2384 1.1463 H 0 0 0 0 0 0 0.7227 3.8235 -0.4819 H 0 0 0 0 0 0 0.4407 4.8523 0.9239 H 0 0 0 0 0 0 -0.3458 1.5400 -0.0783 H 0 0 0 0 0 0 -1.2709 -0.6274 0.2580 H 0 0 0 0 0 0 -3.2360 -2.0574 0.2037 H 0 0 0 0 0 0 -3.8043 2.8812 0.1569 H 0 0 0 0 0 0 -7.3297 0.0383 -0.9597 H 0 0 0 0 0 0 -8.0699 1.4763 -1.3982 H 0 0 0 0 0 0 -6.7285 -3.0293 0.3744 H 0 0 0 0 0 0 -5.1923 -3.0760 -0.4806 H 0 0 0 0 0 0 -5.2362 -2.8203 1.2816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03886496 > -10.5678 > 6.70394e-05 > 1 > ZINC03886496-706 $$$$ ZINC03886734 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.2542 1.4094 -0.3551 C 0 0 0 0 0 0 -0.2154 -0.1099 -0.1797 C 0 0 0 0 0 0 0.4951 -0.7491 -1.2745 N 0 0 0 0 0 0 0.7374 -2.0630 -1.4348 C 0 0 0 0 0 0 0.3235 -3.0239 -0.4858 C 0 0 0 0 0 0 0.5533 -4.3930 -0.7250 C 0 0 0 0 0 0 1.1891 -4.7944 -1.9157 C 0 0 0 0 0 0 1.6328 -3.8434 -2.8534 C 0 0 0 0 0 0 1.4099 -2.4758 -2.6100 C 0 0 0 0 0 0 1.8525 -1.5512 -3.4797 N 0 0 0 0 0 0 1.4620 -6.5321 -2.2372 S 0 0 0 0 0 0 2.6006 -6.6585 -3.1584 O 0 0 0 0 0 0 1.4528 -7.2469 -0.9528 O 0 0 0 0 0 0 0.0484 -7.0228 -3.1041 N 0 0 0 0 0 0 -1.2212 -7.1962 -2.3769 C 0 0 0 0 0 0 -2.1536 -5.9903 -2.5960 C 0 0 0 0 0 0 -2.3276 -5.7525 -3.9869 O 0 0 0 0 0 0 -1.1014 -5.4359 -4.6338 C 0 0 0 0 0 0 -0.1157 -6.6134 -4.5102 C 0 0 0 0 0 0 0.7511 1.8309 -0.3845 H 0 0 0 0 0 0 -0.7685 1.6924 -1.2741 H 0 0 0 0 0 0 -0.7829 1.8789 0.4750 H 0 0 0 0 0 0 0.2747 -0.3583 0.7632 H 0 0 0 0 0 0 -1.2319 -0.5036 -0.1282 H 0 0 0 0 0 0 0.5270 -0.2507 -2.1542 H 0 0 0 0 0 0 -0.1796 -2.7258 0.4214 H 0 0 0 0 0 0 0.2385 -5.1374 -0.0082 H 0 0 0 0 0 0 2.1395 -4.1799 -3.7456 H 0 0 0 0 0 0 2.1098 -0.6827 -3.0311 H 0 0 0 0 0 0 2.5402 -1.8533 -4.1538 H 0 0 0 0 0 0 -1.7070 -8.1009 -2.7436 H 0 0 0 0 0 0 -1.0370 -7.3562 -1.3140 H 0 0 0 0 0 0 -1.7664 -5.0941 -2.1114 H 0 0 0 0 0 0 -3.1282 -6.1888 -2.1495 H 0 0 0 0 0 0 -0.6852 -4.5209 -4.2126 H 0 0 0 0 0 0 -1.3027 -5.2294 -5.6852 H 0 0 0 0 0 0 0.8486 -6.3599 -4.9519 H 0 0 0 0 0 0 -0.4971 -7.4651 -5.0741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03886734 > -34.7595 > 7.15716e-05 > 1 > ZINC03886734-707 $$$$ ZINC03887264 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5686 -0.7569 -0.2470 C 0 0 0 0 0 0 -3.7915 -1.4201 -0.0169 C 0 0 0 0 0 0 -4.9884 -0.6805 0.0435 C 0 0 0 0 0 0 -4.9719 0.7178 -0.1178 C 0 0 0 0 0 0 -3.7489 1.3790 -0.3508 C 0 0 0 0 0 0 -2.5385 0.6504 -0.4053 C 0 0 0 0 0 0 -1.2494 1.3741 -0.6726 C 0 0 0 0 0 0 -1.2182 2.3785 -1.3823 O 0 0 0 0 0 0 -0.1688 0.8938 -0.0428 N 0 0 0 0 0 0 1.0773 1.4971 -0.2079 N 0 0 0 0 0 0 -6.5434 -1.5275 0.3273 S 0 0 0 0 0 0 -6.2597 -2.8259 0.9558 O 0 0 0 0 0 0 -7.4902 -0.5794 0.9322 O 0 0 0 0 0 0 -7.1056 -1.8537 -1.2721 N 0 0 0 0 0 0 -7.6506 -0.7848 -2.1129 C 0 0 0 0 0 0 -7.1296 -1.0853 -3.5203 C 0 0 0 0 0 0 -6.9312 -2.5989 -3.5162 C 0 0 0 0 0 0 -6.4796 -2.8974 -2.0856 C 0 0 0 0 0 0 -1.6615 -1.3407 -0.3125 H 0 0 0 0 0 0 -3.8236 -2.4930 0.1094 H 0 0 0 0 0 0 -5.8973 1.2730 -0.0625 H 0 0 0 0 0 0 -3.7374 2.4524 -0.4849 H 0 0 0 0 0 0 -0.2475 0.0948 0.5686 H 0 0 0 0 0 0 1.0636 1.9941 -1.0999 H 0 0 0 0 0 0 1.2037 2.2005 0.5179 H 0 0 0 0 0 0 -8.7397 -0.8286 -2.0707 H 0 0 0 0 0 0 -7.3418 0.1997 -1.7603 H 0 0 0 0 0 0 -6.1712 -0.5868 -3.6729 H 0 0 0 0 0 0 -7.8109 -0.7487 -4.3024 H 0 0 0 0 0 0 -6.2146 -2.9365 -4.2656 H 0 0 0 0 0 0 -7.8820 -3.0966 -3.7126 H 0 0 0 0 0 0 -5.3951 -2.8238 -2.0009 H 0 0 0 0 0 0 -6.7813 -3.8877 -1.7407 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03887264 > 16.6673 > 5.40618e-05 > 1 > ZINC03887264-708 $$$$ ZINC03887544 3D Structure written by MMmdl. 40 40 0 0 1 0 999 V2000 0.3136 3.0711 -3.0863 C 0 0 0 0 0 0 -0.6470 3.1289 -1.8933 C 0 0 0 0 0 0 -0.8422 1.7838 -1.3311 N 0 0 0 0 0 0 -2.0197 1.0228 -1.7815 C 0 0 0 0 0 0 -3.3233 1.5430 -1.1551 C 0 0 0 0 0 0 0.1063 1.2518 0.0219 S 0 0 0 0 0 0 0.0862 -0.2184 0.0232 O 0 0 0 0 0 0 1.3773 1.9895 -0.0223 O 0 0 0 0 0 0 -0.8323 1.8392 1.4265 C 0 0 0 0 0 0 -0.7367 3.1899 1.8120 C 0 0 0 0 0 0 -1.4859 3.6566 2.9099 C 0 0 0 0 0 0 -2.3256 2.7698 3.6197 C 0 0 0 0 0 0 -2.4177 1.4145 3.2200 C 0 0 0 0 0 0 -1.6623 0.9455 2.1292 C 0 0 0 0 0 0 -3.2476 0.5855 3.8758 N 0 0 0 0 0 0 -3.0379 3.1681 4.6893 N 0 0 0 0 0 0 -2.9183 4.4203 5.4121 C 0 0 0 0 0 0 -3.8952 4.4189 6.5923 C 0 0 0 0 0 0 -3.6472 3.2643 7.3750 O 0 0 0 0 0 0 1.2850 2.6745 -2.7875 H 0 0 0 0 0 0 -0.0764 2.4346 -3.8806 H 0 0 0 0 0 0 0.4768 4.0645 -3.5042 H 0 0 0 0 0 0 -1.5993 3.5593 -2.2013 H 0 0 0 0 0 0 -0.2404 3.7892 -1.1270 H 0 0 0 0 0 0 -2.0814 1.0729 -2.8691 H 0 0 0 0 0 0 -1.8854 -0.0320 -1.5378 H 0 0 0 0 0 0 -3.3061 1.4721 -0.0689 H 0 0 0 0 0 0 -3.5197 2.5815 -1.4190 H 0 0 0 0 0 0 -4.1727 0.9548 -1.5032 H 0 0 0 0 0 0 -0.0830 3.8553 1.2683 H 0 0 0 0 0 0 -1.4001 4.6916 3.2025 H 0 0 0 0 0 0 -1.7157 -0.0854 1.8127 H 0 0 0 0 0 0 -3.4899 -0.2956 3.4493 H 0 0 0 0 0 0 -4.0145 1.0456 4.3463 H 0 0 0 0 0 0 -3.2259 2.4083 5.3365 H 0 0 0 0 0 0 -1.8939 4.5349 5.7705 H 0 0 0 0 0 0 -3.1307 5.2597 4.7486 H 0 0 0 0 0 0 -3.7625 5.3165 7.1983 H 0 0 0 0 0 0 -4.9281 4.4109 6.2401 H 0 0 0 0 0 0 -4.2175 3.2779 8.1291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 M END > ZINC03887544 > -36.5642 > 9.63413e-05 > 1 > ZINC03887544-709 $$$$ ZINC03888646 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.3530 4.1089 -2.0873 C 0 0 0 0 0 0 -0.5329 3.3908 -1.1963 C 0 0 0 0 0 0 -0.2797 2.0157 -1.3965 C 0 0 0 0 0 0 -0.8715 1.3756 -2.5080 C 0 0 0 0 0 0 -1.6902 2.0913 -3.4022 C 0 0 0 0 0 0 -1.9303 3.4706 -3.2035 C 0 0 0 0 0 0 -2.7609 4.2557 -4.0473 N 0 0 0 0 0 0 -3.1234 4.0442 -5.3270 C 0 0 0 0 0 0 -2.7811 3.0680 -5.9928 O 0 0 0 0 0 0 -4.0472 5.0890 -5.9704 C 0 0 0 0 0 0 -3.4280 6.4816 -5.9778 C 0 0 0 0 0 0 -3.5045 7.2403 -4.9393 N 0 0 0 0 0 0 -2.8464 8.4834 -5.2101 O 0 0 0 0 0 0 -2.8186 6.8532 -7.1552 N 0 0 0 0 0 0 0.5068 1.3251 -0.5380 N 0 0 0 0 0 0 1.7065 1.8750 0.0974 C 0 0 0 0 0 0 1.7321 1.5648 1.6055 C 0 0 0 0 0 0 1.6332 0.1588 1.8074 O 0 0 0 0 0 0 0.4133 -0.3571 1.2840 C 0 0 0 0 0 0 0.3278 -0.0962 -0.2332 C 0 0 0 0 0 0 -1.5301 5.1584 -1.9038 H 0 0 0 0 0 0 -0.1196 3.9082 -0.3445 H 0 0 0 0 0 0 -0.6930 0.3289 -2.7011 H 0 0 0 0 0 0 -2.1263 1.5576 -4.2330 H 0 0 0 0 0 0 -3.0507 5.1474 -3.6735 H 0 0 0 0 0 0 -4.2938 4.7791 -6.9865 H 0 0 0 0 0 0 -4.9889 5.1118 -5.4210 H 0 0 0 0 0 0 -3.0488 8.9877 -4.4348 H 0 0 0 0 0 0 -2.6973 6.2824 -7.9763 H 0 0 0 0 0 0 -2.3874 7.7670 -7.1947 H 0 0 0 0 0 0 2.5801 1.4252 -0.3766 H 0 0 0 0 0 0 1.8014 2.9481 -0.0641 H 0 0 0 0 0 0 0.9200 2.0794 2.1217 H 0 0 0 0 0 0 2.6641 1.9200 2.0454 H 0 0 0 0 0 0 -0.4346 0.0962 1.8002 H 0 0 0 0 0 0 0.3676 -1.4280 1.4826 H 0 0 0 0 0 0 -0.6365 -0.4556 -0.5938 H 0 0 0 0 0 0 1.0959 -0.6699 -0.7535 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03888646 > 3.59236 > 6.60427e-05 > 1 > ZINC03888646-710 $$$$ ZINC03888663 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -3.6963 5.7838 7.4797 C 0 0 0 0 0 0 -3.8356 4.5002 6.6557 C 0 0 0 0 0 0 -2.8257 4.4386 5.5050 C 0 0 0 0 0 0 -2.9725 3.2124 4.7404 N 0 0 0 0 0 0 -2.2491 2.8225 3.6750 C 0 0 0 0 0 0 -1.1779 3.5937 3.1715 C 0 0 0 0 0 0 -0.4809 3.1661 2.0239 C 0 0 0 0 0 0 -0.8582 1.9673 1.3889 C 0 0 0 0 0 0 -1.9182 1.1874 1.8857 C 0 0 0 0 0 0 -2.6073 1.6101 3.0377 C 0 0 0 0 0 0 -3.5934 0.8563 3.5550 N 0 0 0 0 0 0 -0.0058 1.4223 -0.0832 S 0 0 0 0 0 0 0.5619 0.0884 0.1474 O 0 0 0 0 0 0 0.8167 2.5288 -0.5887 O 0 0 0 0 0 0 -1.2705 1.2277 -1.2009 N 0 0 0 0 0 0 -2.7024 5.8626 7.9212 H 0 0 0 0 0 0 -3.8610 6.6681 6.8633 H 0 0 0 0 0 0 -4.4230 5.8053 8.2922 H 0 0 0 0 0 0 -4.8511 4.4374 6.2624 H 0 0 0 0 0 0 -3.7004 3.6385 7.3111 H 0 0 0 0 0 0 -1.8099 4.4952 5.8999 H 0 0 0 0 0 0 -2.9622 5.2942 4.8413 H 0 0 0 0 0 0 -3.8796 2.7652 4.7596 H 0 0 0 0 0 0 -0.8891 4.5185 3.6473 H 0 0 0 0 0 0 0.3355 3.7518 1.6272 H 0 0 0 0 0 0 -2.1756 0.2707 1.3758 H 0 0 0 0 0 0 -3.6596 -0.0942 3.2227 H 0 0 0 0 0 0 -3.6510 0.9197 4.5619 H 0 0 0 0 0 0 -1.5766 2.1479 -1.5086 H 0 0 0 0 0 0 -0.9153 0.6882 -1.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 M END > ZINC03888663 > -51.8125 > 4.53933e-05 > 1 > ZINC03888663-711 $$$$ ZINC03888782 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.1118 3.3007 -3.7311 C 0 0 0 0 0 0 2.0175 2.4149 -3.7904 C 0 0 0 0 0 0 0.7102 2.9277 -3.8866 C 0 0 0 0 0 0 0.4843 4.3173 -3.9178 C 0 0 0 0 0 0 1.5797 5.2019 -3.8577 C 0 0 0 0 0 0 2.8918 4.6933 -3.7648 C 0 0 0 0 0 0 3.9303 5.5340 -3.7056 N 0 0 0 0 0 0 -0.6725 1.7899 -3.9245 S 0 0 0 0 0 0 -0.4664 0.8157 -5.0032 O 0 0 0 0 0 0 -1.9243 2.5522 -3.8163 O 0 0 0 0 0 0 -0.4896 0.9249 -2.4528 N 0 0 1 0 0 0 -0.8003 1.6098 -1.1908 C 0 0 1 0 0 0 -0.5831 2.6748 -1.2985 H 0 0 0 0 0 0 -2.2848 1.4611 -0.8027 C 0 0 0 0 0 0 -2.4385 1.8867 0.6616 C 0 0 0 0 0 0 -0.8668 1.4869 1.4844 S 0 0 0 0 0 0 -1.0371 0.2666 2.2820 O 0 0 0 0 0 0 -0.3177 2.7188 2.0630 O 0 0 0 0 0 0 0.0531 1.0735 -0.0324 C 0 0 0 0 0 0 4.1132 2.9016 -3.6592 H 0 0 0 0 0 0 2.1683 1.3458 -3.7645 H 0 0 0 0 0 0 -0.5243 4.6975 -3.9867 H 0 0 0 0 0 0 1.4013 6.2672 -3.8822 H 0 0 0 0 0 0 4.8841 5.2011 -3.7076 H 0 0 0 0 0 0 3.8095 6.5333 -3.7922 H 0 0 0 0 0 0 -0.9682 0.0309 -2.5561 H 0 0 0 0 0 0 -2.9427 2.0389 -1.4532 H 0 0 0 0 0 0 -2.5840 0.4160 -0.8946 H 0 0 0 0 0 0 -2.5776 2.9630 0.7540 H 0 0 0 0 0 0 -3.2514 1.3823 1.1817 H 0 0 0 0 0 0 0.1580 -0.0101 -0.0466 H 0 0 0 0 0 0 1.0440 1.5221 0.0281 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03888782 > 12_S_11_19_14_13 > -48.3248 > 7.20564e-05 > 1 > 11_R_8_12_26 > 12_S_11_19_14_13 > 11_R_8_12_26 > 12_S_11_19_14_13 > ZINC03888782-712 $$$$ ZINC03889102 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.4936 1.8511 -2.8158 C 0 0 0 0 0 0 3.2285 2.4291 -2.5292 O 0 0 0 0 0 0 2.3237 1.6884 -1.8018 C 0 0 0 0 0 0 2.5743 0.3910 -1.2996 C 0 0 0 0 0 0 1.5825 -0.2958 -0.5752 C 0 0 0 0 0 0 0.3202 0.2983 -0.3250 C 0 0 0 0 0 0 0.0733 1.6076 -0.8089 C 0 0 0 0 0 0 1.0710 2.2776 -1.5543 C 0 0 0 0 0 0 -1.2412 2.2442 -0.5683 C 0 0 0 0 0 0 -1.4519 3.4596 -0.1883 N 0 0 0 0 0 0 -0.4048 4.2569 0.1538 N 0 0 0 0 0 0 -0.4851 5.5445 0.5183 C 0 0 0 0 0 0 -1.5409 6.1763 0.5943 O 0 0 0 0 0 0 0.8573 6.1665 0.8280 C 0 0 0 0 0 0 0.9851 7.4720 1.2226 N 0 0 0 0 0 0 2.2940 7.5318 1.3551 C 0 0 0 0 0 0 2.9185 6.3885 1.0746 N 0 0 0 0 0 0 3.9097 6.2003 1.1043 H 0 0 0 0 0 0 1.9948 5.4645 0.7228 N 0 0 0 0 0 0 2.9867 8.6536 1.7447 N 0 0 0 0 0 0 -0.6860 -0.3363 0.3773 O 0 0 0 0 0 0 -0.4452 -1.6391 0.8895 C 0 0 0 0 0 0 5.0852 2.5538 -3.4023 H 0 0 0 0 0 0 5.0492 1.6349 -1.9023 H 0 0 0 0 0 0 4.3909 0.9372 -3.4024 H 0 0 0 0 0 0 3.5188 -0.1051 -1.4624 H 0 0 0 0 0 0 1.8201 -1.2868 -0.2212 H 0 0 0 0 0 0 0.8753 3.2596 -1.9610 H 0 0 0 0 0 0 -2.1170 1.6116 -0.7178 H 0 0 0 0 0 0 0.5221 3.8523 0.1370 H 0 0 0 0 0 0 2.4685 9.4971 1.9442 H 0 0 0 0 0 0 3.9883 8.6932 1.8406 H 0 0 0 0 0 0 -1.3328 -1.9858 1.4188 H 0 0 0 0 0 0 -0.2409 -2.3515 0.0892 H 0 0 0 0 0 0 0.3827 -1.6424 1.5997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC03889102 > 26.3571 > 0.000119635 > 1 > ZINC03889102-713 $$$$ ZINC03889972 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.7077 -1.0242 -4.3075 C 0 0 0 0 0 0 -1.9540 0.2116 -5.1827 C 0 0 0 0 0 0 -1.7075 1.4578 -4.4536 N 0 0 0 0 0 0 -0.3424 1.9552 -4.6356 C 0 0 0 0 0 0 -0.2519 2.9800 -5.7736 C 0 0 0 0 0 0 -2.6425 2.0740 -3.6725 C 0 0 0 0 0 0 -3.8908 1.4646 -3.4044 C 0 0 0 0 0 0 -4.8530 2.0995 -2.5980 C 0 0 0 0 0 0 -4.6024 3.3615 -2.0153 C 0 0 0 0 0 0 -3.3649 3.9918 -2.2939 C 0 0 0 0 0 0 -2.4040 3.3499 -3.1042 C 0 0 0 0 0 0 -3.0737 5.2294 -1.7843 O 0 0 0 0 0 0 -5.6306 4.0373 -1.1734 C 0 0 0 0 0 0 -6.4519 3.5483 -0.3303 N 0 0 0 0 0 0 -6.3678 2.2300 0.1134 N 0 0 0 0 0 0 -7.4378 1.4445 0.3175 C 0 0 0 0 0 0 -7.1118 0.2418 0.7505 N 0 0 0 0 0 0 -5.7356 0.3053 0.8327 N 0 0 0 0 0 0 -5.2920 1.4769 0.4719 N 0 0 0 0 0 0 -8.7233 1.8923 0.0767 N 0 0 0 0 0 0 -2.3536 -1.0345 -3.4297 H 0 0 0 0 0 0 -1.8981 -1.9391 -4.8686 H 0 0 0 0 0 0 -0.6757 -1.0600 -3.9581 H 0 0 0 0 0 0 -2.9674 0.2006 -5.5850 H 0 0 0 0 0 0 -1.3075 0.1629 -6.0606 H 0 0 0 0 0 0 0.0346 2.3793 -3.7045 H 0 0 0 0 0 0 0.3288 1.1219 -4.8508 H 0 0 0 0 0 0 -0.5583 2.5399 -6.7227 H 0 0 0 0 0 0 -0.8872 3.8463 -5.5912 H 0 0 0 0 0 0 0.7712 3.3373 -5.8909 H 0 0 0 0 0 0 -4.1396 0.4932 -3.8015 H 0 0 0 0 0 0 -5.7935 1.5971 -2.4276 H 0 0 0 0 0 0 -1.4749 3.8619 -3.2923 H 0 0 0 0 0 0 -2.1942 5.5231 -1.9701 H 0 0 0 0 0 0 -5.6769 5.1178 -1.3322 H 0 0 0 0 0 0 -8.8605 2.8800 -0.0705 H 0 0 0 0 0 0 -9.4995 1.3463 0.4125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03889972 > 2.56502 > 6.30473e-05 > 1 > ZINC03889972-714 $$$$ ZINC03890481 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 3.1172 6.5320 0.5634 C 0 0 0 0 0 0 1.8897 5.7687 0.2255 N 0 3 0 0 0 0 1.8848 4.4601 0.5770 C 0 0 0 0 0 0 0.8061 3.6103 0.2586 C 0 0 0 0 0 0 -0.2980 4.1506 -0.4349 C 0 0 0 0 0 0 -0.2804 5.5135 -0.7895 C 0 0 0 0 0 0 0.8267 6.3244 -0.4393 C 0 0 0 0 0 0 0.7811 7.7618 -0.7923 C 0 0 0 0 0 0 0.8271 8.7399 0.0139 N 0 0 0 0 0 0 0.8425 8.2629 1.3630 O 0 0 0 0 0 0 0.8497 2.1819 0.7112 C 0 0 0 0 0 0 1.5878 1.8609 1.6366 O 0 0 0 0 0 0 0.1181 1.3138 0.0139 N 0 0 0 0 0 0 0.0613 -0.1209 0.2376 C 0 0 0 0 0 0 -1.2353 -0.6662 -0.3823 C 0 0 0 0 0 0 -1.5193 0.0257 -1.5920 O 0 0 0 0 0 0 3.3178 7.2900 -0.1929 H 0 0 0 0 0 0 2.9822 6.9910 1.5425 H 0 0 0 0 0 0 3.9721 5.8557 0.5945 H 0 0 0 0 0 0 2.7505 4.1014 1.1171 H 0 0 0 0 0 0 -1.1595 3.5404 -0.6795 H 0 0 0 0 0 0 -1.1337 5.9412 -1.3037 H 0 0 0 0 0 0 0.6939 7.9729 -1.8619 H 0 0 0 0 0 0 0.6365 9.0527 1.8570 H 0 0 0 0 0 0 -0.4482 1.6074 -0.7719 H 0 0 0 0 0 0 0.9278 -0.5753 -0.2453 H 0 0 0 0 0 0 0.1180 -0.3696 1.2994 H 0 0 0 0 0 0 -1.1486 -1.7386 -0.5670 H 0 0 0 0 0 0 -2.0717 -0.5269 0.3050 H 0 0 0 0 0 0 -2.2221 -0.4289 -2.0389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M CHG 1 2 1 M END > ZINC03890481 > -13.5202 > 0.000124991 > 1 > ZINC03890481-715 $$$$ ZINC03890595 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.1610 0.6953 0.9093 C 0 0 0 0 0 0 3.5256 1.0131 1.0445 C 0 0 0 0 0 0 4.1583 1.9302 0.1705 C 0 0 0 0 0 0 3.3885 2.5058 -0.8749 C 0 0 0 0 0 0 2.0200 2.1867 -1.0079 C 0 0 0 0 0 0 1.4054 1.2870 -0.1182 C 0 0 0 0 0 0 0.0820 0.9911 -0.2644 O 0 0 0 0 0 0 3.9448 3.3794 -1.7705 O 0 0 0 0 0 0 5.6118 2.2470 0.3074 C 0 0 0 0 0 0 6.3287 2.4109 1.3537 N 0 0 0 0 0 0 5.6572 2.4261 2.6135 N 0 0 0 0 0 0 5.9360 3.3751 3.4259 C 0 0 0 0 0 0 5.1997 3.3239 4.7693 C 0 0 0 0 0 0 5.0350 4.6841 5.4854 C 0 0 0 0 0 0 6.3539 5.4580 5.6176 C 0 0 0 0 0 0 7.0573 5.4740 4.3016 C 0 0 0 0 0 0 6.8835 4.5304 3.2517 C 0 0 0 0 0 0 7.6512 4.8761 2.2425 N 0 0 0 0 0 0 8.3162 6.0395 2.6572 O 0 0 0 0 0 0 7.9235 6.3925 3.9552 N 0 0 0 0 0 0 1.7112 -0.0055 1.5972 H 0 0 0 0 0 0 4.0983 0.5391 1.8281 H 0 0 0 0 0 0 1.4273 2.6262 -1.7964 H 0 0 0 0 0 0 -0.2447 0.3688 0.3673 H 0 0 0 0 0 0 3.3318 3.7243 -2.4020 H 0 0 0 0 0 0 6.1214 2.3559 -0.6537 H 0 0 0 0 0 0 4.2152 2.8777 4.6200 H 0 0 0 0 0 0 5.7464 2.6385 5.4176 H 0 0 0 0 0 0 4.5815 4.5440 6.4671 H 0 0 0 0 0 0 4.3316 5.2903 4.9117 H 0 0 0 0 0 0 6.9891 4.9846 6.3669 H 0 0 0 0 0 0 6.1616 6.4727 5.9685 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03890595 > 48.5601 > 0.000123471 > 1 > ZINC03890595-716 $$$$ ZINC03890601 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.8620 1.9303 1.4237 C 0 0 0 0 0 0 3.1228 2.5079 1.1800 C 0 0 0 0 0 0 3.6071 2.6742 -0.1379 C 0 0 0 0 0 0 2.7886 2.2436 -1.2199 C 0 0 0 0 0 0 1.5269 1.6656 -0.9711 C 0 0 0 0 0 0 1.0621 1.5080 0.3486 C 0 0 0 0 0 0 -0.1572 0.9499 0.5975 O 0 0 0 0 0 0 3.1842 2.3714 -2.5225 O 0 0 0 0 0 0 4.9488 3.2916 -0.3128 C 0 0 0 0 0 0 5.5225 3.4924 -1.4312 N 0 0 0 0 0 0 6.8044 4.1029 -1.2908 N 0 0 0 0 0 0 7.4879 4.2671 -2.3592 C 0 0 0 0 0 0 7.0038 3.8141 -3.7556 C 0 0 0 0 0 0 8.1019 3.7158 -4.8445 C 0 0 0 0 0 0 9.0404 4.9313 -4.8954 C 0 0 0 0 0 0 9.5105 5.2475 -3.5158 C 0 0 0 0 0 0 8.8150 4.9354 -2.3206 C 0 0 0 0 0 0 9.5116 5.3464 -1.2876 N 0 0 0 0 0 0 10.6690 5.9218 -1.8361 O 0 0 0 0 0 0 10.6413 5.8458 -3.2374 N 0 0 0 0 0 0 1.5075 1.8106 2.4377 H 0 0 0 0 0 0 3.7197 2.8246 2.0231 H 0 0 0 0 0 0 0.9230 1.3463 -1.8075 H 0 0 0 0 0 0 -0.6274 0.6963 -0.1821 H 0 0 0 0 0 0 4.0446 2.7784 -2.5630 H 0 0 0 0 0 0 5.4483 3.5813 0.6179 H 0 0 0 0 0 0 6.5216 2.8389 -3.6808 H 0 0 0 0 0 0 6.2342 4.5148 -4.0805 H 0 0 0 0 0 0 8.7038 2.8291 -4.6377 H 0 0 0 0 0 0 7.6499 3.5477 -5.8226 H 0 0 0 0 0 0 9.8831 4.7304 -5.5581 H 0 0 0 0 0 0 8.5142 5.7911 -5.3112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03890601 > 37.5219 > 9.06091e-05 > 1 > ZINC03890601-717 $$$$ ZINC03891765 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.7629 8.0574 1.2096 C 0 0 0 0 0 0 1.9740 7.3967 0.8729 O 0 0 0 0 0 0 1.8996 6.0973 0.4145 C 0 0 0 0 0 0 0.6923 5.3889 0.1940 C 0 0 0 0 0 0 0.7084 4.0540 -0.2700 C 0 0 0 0 0 0 1.9520 3.4349 -0.5354 C 0 0 0 0 0 0 3.1559 4.1307 -0.3216 C 0 0 0 0 0 0 3.1231 5.4536 0.1505 C 0 0 0 0 0 0 4.2788 6.1398 0.3582 O 0 0 0 0 0 0 -0.5822 3.3603 -0.5107 C 0 0 0 0 0 0 -0.9081 2.1487 -0.3002 N 0 0 0 0 0 0 -0.0949 1.2783 0.4236 N 0 0 0 0 0 0 0.1094 -0.0057 0.0868 C 0 0 0 0 0 0 0.9022 -0.6337 0.9334 N 0 0 0 0 0 0 1.1907 0.3402 1.8678 N 0 0 0 0 0 0 0.5964 1.4645 1.5808 N 0 0 0 0 0 0 -0.4668 -0.5614 -1.0403 N 0 0 0 0 0 0 0.2245 7.5276 1.9968 H 0 0 0 0 0 0 0.9893 9.0567 1.5815 H 0 0 0 0 0 0 0.1147 8.1694 0.3395 H 0 0 0 0 0 0 -0.2624 5.8546 0.3842 H 0 0 0 0 0 0 1.9947 2.4206 -0.9056 H 0 0 0 0 0 0 4.1038 3.6513 -0.5190 H 0 0 0 0 0 0 4.0646 7.0007 0.6915 H 0 0 0 0 0 0 -1.3485 4.0081 -0.9446 H 0 0 0 0 0 0 -1.1875 -0.0446 -1.5187 H 0 0 0 0 0 0 -0.4217 -1.5585 -1.1735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03891765 > -9.02577 > 9.44024e-05 > 1 > ZINC03891765-718 $$$$ ZINC03891792 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0728 -0.9421 -0.2413 C 0 0 0 0 0 0 -0.3120 -0.3270 1.1079 C 0 0 0 0 0 0 -0.5960 -1.1078 2.2702 C 0 0 0 0 0 0 -0.7602 -0.3561 3.4028 C 0 0 0 0 0 0 -0.5626 1.3410 3.0794 S 0 0 0 0 0 0 -0.2776 1.0232 1.3893 C 0 0 0 0 0 0 -0.0572 2.1558 0.5144 C 0 0 0 0 0 0 -0.7769 2.4632 -0.5092 N 0 0 0 0 0 0 -1.8891 1.7300 -0.7594 N 0 0 0 0 0 0 -2.7438 1.9718 -1.7633 C 0 0 0 0 0 0 -2.6097 2.8880 -2.5738 O 0 0 0 0 0 0 -3.9628 1.0644 -1.8616 C 0 0 0 0 0 0 -4.9785 1.4982 -0.9259 N 0 0 0 0 0 0 -5.6740 2.6383 -0.8317 C 0 0 0 0 0 0 -6.5201 2.6055 0.1809 N 0 0 0 0 0 0 -6.3102 1.3528 0.7332 N 0 0 0 0 0 0 -5.3976 0.6899 0.0790 N 0 0 0 0 0 0 -5.4958 3.6965 -1.7019 N 0 0 0 0 0 0 0.5512 -0.3095 -0.8736 H 0 0 0 0 0 0 0.4349 -1.9029 -0.1520 H 0 0 0 0 0 0 -1.0102 -1.1158 -0.7693 H 0 0 0 0 0 0 -0.6650 -2.1863 2.2379 H 0 0 0 0 0 0 -0.9792 -0.6915 4.4072 H 0 0 0 0 0 0 0.7969 2.7872 0.7620 H 0 0 0 0 0 0 -2.0681 0.9914 -0.0917 H 0 0 0 0 0 0 -4.3789 1.1086 -2.8683 H 0 0 0 0 0 0 -3.6889 0.0283 -1.6620 H 0 0 0 0 0 0 -4.6569 3.7427 -2.2708 H 0 0 0 0 0 0 -5.9337 4.5753 -1.4748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03891792 > -20.7088 > 7.46694e-05 > 1 > ZINC03891792-719 $$$$ ZINC03891801 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.0272 1.0865 -0.0448 C 0 0 0 0 0 0 -0.7049 1.6403 -1.2915 C 0 0 1 0 0 0 -2.1500 1.0852 -1.3156 C 0 0 0 0 0 0 -2.9026 1.5269 -0.0368 C 0 0 2 0 0 0 -3.9189 1.1300 -0.0453 H 0 0 0 0 0 0 -2.9383 3.0727 0.0243 C 0 0 0 0 0 0 -1.4917 3.6222 0.0564 C 0 0 2 0 0 0 -0.7452 3.1845 -1.2236 C 0 0 0 0 0 0 -0.7512 3.0723 1.2996 C 0 0 0 0 0 0 -0.7147 1.5261 1.2413 C 0 0 1 0 0 0 -0.1790 1.1473 2.1102 H 0 0 0 0 0 0 -2.1508 1.0187 1.1728 C 0 0 0 0 0 0 -2.7420 0.2557 2.0235 N 0 0 0 0 0 0 -2.0764 -0.1764 3.0916 N 0 0 0 0 0 0 -2.5679 -0.9284 4.0878 C 0 0 0 0 0 0 -2.5952 -1.9911 5.8807 N 0 0 0 0 0 0 -3.8184 -2.0510 5.3227 N 0 0 0 0 0 0 -3.8276 -1.3707 4.1634 N 0 0 0 0 0 0 -1.5237 5.0311 0.1119 O 0 0 0 0 0 0 0.0792 -0.0030 -0.0899 H 0 0 0 0 0 0 1.0586 1.4398 -0.0228 H 0 0 0 0 0 0 -0.1783 1.3275 -2.1936 H 0 0 0 0 0 0 -2.6778 1.4375 -2.2024 H 0 0 0 0 0 0 -2.1358 -0.0044 -1.3819 H 0 0 0 0 0 0 -3.4784 3.4667 -0.8372 H 0 0 0 0 0 0 -3.4928 3.3917 0.9086 H 0 0 0 0 0 0 0.2682 3.5879 -1.2284 H 0 0 0 0 0 0 -1.2405 3.5873 -2.1080 H 0 0 0 0 0 0 -1.2475 3.3916 2.2177 H 0 0 0 0 0 0 0.2644 3.4671 1.3449 H 0 0 0 0 0 0 -1.1111 0.0422 3.2533 H 0 0 0 0 0 0 -1.9784 5.2844 0.9016 H 0 0 0 0 0 0 -1.7721 -1.2707 5.1020 N 0 5 0 0 0 0 1 10 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 18 2 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03891801 > 4_R_12_6_3_5 > 10_S_12_9_1_11 > 9.76568 > 0.000116441 > 1 > 2_R_8_1_3_22 > 4_R_12_6_3_5 > 7_R_19_9_6_8 > 10_S_12_9_1_11 > 2_R_8_1_3_22 > 4_R_12_6_3_5 > 7_R_19_9_6_8 > 10_S_12_9_1_11 > ZINC03891801-720 $$$$ ZINC03897267 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.8260 1.6571 -0.0345 C 0 0 0 0 0 0 3.5364 2.2494 -0.0194 O 0 0 0 0 0 0 2.4344 1.4186 -0.0135 C 0 0 0 0 0 0 2.5204 0.0044 -0.0218 C 0 0 0 0 0 0 1.3555 -0.7834 -0.0151 C 0 0 0 0 0 0 0.0824 -0.1760 0.0001 C 0 0 0 0 0 0 -0.0054 1.2313 0.0084 C 0 0 0 0 0 0 1.1621 2.0364 0.0018 C 0 0 0 0 0 0 1.1368 3.4169 0.0094 O 0 0 0 0 0 0 -0.1228 4.0703 0.0248 C 0 0 0 0 0 0 -1.1519 -0.9773 0.0074 C 0 0 0 0 0 0 -1.1286 -2.2606 0.0004 N 0 0 0 0 0 0 -2.3029 -2.8845 0.0080 N 0 0 0 0 0 0 -2.4966 -4.2128 0.0029 C 0 0 0 0 0 0 -3.5346 -6.0206 0.0031 N 0 0 0 0 0 0 -2.2141 -6.2793 -0.0105 N 0 0 0 0 0 0 -1.5210 -5.1277 -0.0110 N 0 0 0 0 0 0 5.5814 2.4426 -0.0373 H 0 0 0 0 0 0 4.9929 1.0427 0.8513 H 0 0 0 0 0 0 4.9764 1.0522 -0.9297 H 0 0 0 0 0 0 3.4687 -0.5089 -0.0335 H 0 0 0 0 0 0 1.4410 -1.8622 -0.0217 H 0 0 0 0 0 0 -0.9874 1.6766 0.0200 H 0 0 0 0 0 0 -0.7096 3.8260 -0.8617 H 0 0 0 0 0 0 -0.6928 3.8164 0.9195 H 0 0 0 0 0 0 0.0330 5.1489 0.0292 H 0 0 0 0 0 0 -2.1051 -0.4462 0.0191 H 0 0 0 0 0 0 -3.1803 -2.3966 0.0188 H 0 0 0 0 0 0 -3.7407 -4.6937 0.0120 N 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 17 2 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 M CHG 1 29 -1 M END > ZINC03897267 > 2.05075 > 0.000160028 > 1 > ZINC03897267-721 $$$$ ZINC03897450 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 -4.9836 3.0128 -6.1825 C 0 0 0 0 0 0 -4.0975 2.6747 -4.9972 C 0 0 0 0 0 0 -2.8971 3.3886 -4.8046 C 0 0 0 0 0 0 -2.0571 3.0965 -3.7140 C 0 0 0 0 0 0 -2.4131 2.0843 -2.7931 C 0 0 0 0 0 0 -3.6096 1.3653 -2.9938 C 0 0 0 0 0 0 -4.4554 1.6540 -4.0855 C 0 0 0 0 0 0 -5.7386 0.8621 -4.2637 C 0 0 0 0 0 0 -1.6172 1.7163 -1.6761 N 0 0 0 0 0 0 -0.6105 2.3679 -1.0750 C 0 0 0 0 0 0 -0.1681 3.4676 -1.4205 O 0 0 0 0 0 0 0.0414 1.6655 0.1308 C 0 0 2 0 0 0 0.6932 0.8774 -0.2492 H 0 0 0 0 0 0 -0.9765 1.0788 1.1482 C 0 0 2 0 0 0 -1.6906 1.8442 1.4586 H 0 0 0 0 0 0 -0.3362 0.4225 2.3963 C 0 0 1 0 0 0 0.5073 -0.2072 2.1060 H 0 0 0 0 0 0 0.1088 1.4005 3.5011 C 0 0 0 0 0 0 0.2870 0.6671 4.7089 O 0 0 0 0 0 0 -1.3038 -0.4052 3.0244 O 0 0 0 0 0 0 -1.7035 0.0041 0.5795 O 0 0 0 0 0 0 0.8463 2.6363 0.7656 O 0 0 0 0 0 0 -5.9703 3.3289 -5.8435 H 0 0 0 0 0 0 -4.5603 3.8219 -6.7782 H 0 0 0 0 0 0 -5.0999 2.1452 -6.8321 H 0 0 0 0 0 0 -2.6080 4.1674 -5.4950 H 0 0 0 0 0 0 -1.1422 3.6595 -3.6106 H 0 0 0 0 0 0 -3.8861 0.5846 -2.2996 H 0 0 0 0 0 0 -6.6034 1.5250 -4.2322 H 0 0 0 0 0 0 -5.7351 0.3402 -5.2208 H 0 0 0 0 0 0 -5.8607 0.1167 -3.4775 H 0 0 0 0 0 0 -1.8880 0.8686 -1.1822 H 0 0 0 0 0 0 1.0405 1.8993 3.2307 H 0 0 0 0 0 0 -0.6410 2.1772 3.6610 H 0 0 0 0 0 0 0.6575 1.2477 5.3597 H 0 0 0 0 0 0 -0.9866 -0.4286 3.9285 H 0 0 0 0 0 0 -1.8969 -0.5248 1.3602 H 0 0 0 0 0 0 0.8981 3.3319 0.1096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03897450 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 9.25054 > 4.89932e-05 > 1 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > 12_S_22_10_14_13 > 14_S_21_12_16_15 > 16_R_20_14_18_17 > ZINC03897450-722 $$$$ ZINC03898314 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.2610 -9.0310 0.0137 C 0 0 0 0 0 0 -0.1306 -8.7494 0.0401 O 0 0 0 0 0 0 -0.5208 -7.4248 0.0396 C 0 0 0 0 0 0 0.3704 -6.3233 0.0146 C 0 0 0 0 0 0 -0.1196 -4.9984 0.0162 C 0 0 0 0 0 0 -1.5156 -4.7762 0.0430 C 0 0 0 0 0 0 -2.4081 -5.8643 0.0679 C 0 0 0 0 0 0 -1.9067 -7.1776 0.0660 C 0 0 0 0 0 0 -2.7526 -8.2434 0.0898 O 0 0 0 0 0 0 0.8381 -3.8814 -0.0102 C 0 0 0 0 0 0 0.4578 -2.6557 -0.0103 N 0 0 0 0 0 0 1.4147 -1.7323 -0.0354 N 0 0 0 0 0 0 1.2376 -0.4018 -0.0403 C 0 0 0 0 0 0 1.7434 1.6203 -0.0632 N 0 0 0 0 0 0 0.4025 1.5092 -0.0355 N 0 0 0 0 0 0 0.0498 0.2123 -0.0201 N 0 0 0 0 0 0 1.7306 -8.6367 -0.8886 H 0 0 0 0 0 0 1.7665 -8.6255 0.8913 H 0 0 0 0 0 0 1.4105 -10.1106 0.0175 H 0 0 0 0 0 0 1.4384 -6.4723 -0.0060 H 0 0 0 0 0 0 -1.9051 -3.7665 0.0445 H 0 0 0 0 0 0 -3.4733 -5.6879 0.0883 H 0 0 0 0 0 0 -2.2254 -9.0302 0.0841 H 0 0 0 0 0 0 1.9019 -4.1238 -0.0302 H 0 0 0 0 0 0 2.3923 -1.9594 -0.0538 H 0 0 0 0 0 0 2.3034 0.3999 -0.0669 N 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 16 2 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 M CHG 1 26 -1 M END > ZINC03898314 > -11.213 > 0.000188136 > 1 > ZINC03898314-723 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1398 4.1410 -0.0377 C 0 0 0 0 0 0 1.1262 3.4985 -0.0651 O 0 0 0 0 0 0 1.1557 2.1187 -0.0657 C 0 0 0 0 0 0 0.0076 1.2880 -0.0408 C 0 0 0 0 0 0 0.1351 -0.1196 -0.0435 C 0 0 0 0 0 0 1.4254 -0.6980 -0.0714 C 0 0 0 0 0 0 2.5699 0.1202 -0.0962 C 0 0 0 0 0 0 2.4289 1.5184 -0.0933 C 0 0 0 0 0 0 3.5267 2.3212 -0.1171 O 0 0 0 0 0 0 -1.0796 -0.9512 -0.0171 C 0 0 0 0 0 0 -1.0263 -2.2356 -0.0182 N 0 0 0 0 0 0 -2.1729 -2.9027 0.0067 N 0 0 0 0 0 0 -2.2216 -4.2902 0.0079 C 0 0 0 0 0 0 -3.5287 -4.7861 0.0362 N 0 0 0 0 0 0 -4.3184 -4.1684 0.0533 H 0 0 0 0 0 0 -3.8296 -6.0984 0.0428 C 0 0 0 0 0 0 -4.9849 -6.5200 0.0679 O 0 0 0 0 0 0 -2.6248 -7.0041 0.0168 C 0 0 0 0 0 0 -1.4271 -6.5484 -0.0092 N 0 0 0 0 0 0 -1.1857 -5.0854 -0.0145 N 0 0 0 0 0 0 -0.7355 3.8862 -0.9154 H 0 0 0 0 0 0 -0.6969 3.8863 0.8649 H 0 0 0 0 0 0 0.0046 5.2214 -0.0409 H 0 0 0 0 0 0 -0.9817 1.7171 -0.0194 H 0 0 0 0 0 0 1.5476 -1.7726 -0.0740 H 0 0 0 0 0 0 3.5543 -0.3243 -0.1176 H 0 0 0 0 0 0 3.2426 3.2252 -0.1110 H 0 0 0 0 0 0 -2.0431 -0.4393 0.0038 H 0 0 0 0 0 0 -3.0232 -2.3649 0.0251 H 0 0 0 0 0 0 -2.7889 -8.0847 0.0204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > 26.2551 > 0.000137654 > 1 > ZINC03901915-724 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0842 4.1461 -0.0359 C 0 0 0 0 0 0 1.1689 3.4783 -0.0652 O 0 0 0 0 0 0 1.1709 2.0983 -0.0663 C 0 0 0 0 0 0 0.0068 1.2903 -0.0400 C 0 0 0 0 0 0 0.1062 -0.1196 -0.0433 C 0 0 0 0 0 0 1.3847 -0.7234 -0.0732 C 0 0 0 0 0 0 2.5449 0.0722 -0.0994 C 0 0 0 0 0 0 2.4317 1.4728 -0.0958 C 0 0 0 0 0 0 3.5458 2.2521 -0.1209 O 0 0 0 0 0 0 -1.1267 -0.9239 -0.0154 C 0 0 0 0 0 0 -1.1105 -2.2104 -0.0167 N 0 0 0 0 0 0 -2.2911 -2.8230 0.0101 N 0 0 0 0 0 0 -2.4579 -4.1920 0.0129 C 0 0 0 0 0 0 -3.6414 -4.7153 0.0398 N 0 0 0 0 0 0 -0.4089 -4.4748 -0.0345 H 0 0 0 0 0 0 -3.7347 -6.1199 0.0410 C 0 0 0 0 0 0 -4.8088 -6.7153 0.0653 O 0 0 0 0 0 0 -2.4574 -6.9219 0.0110 C 0 0 0 0 0 0 -1.3082 -6.3148 -0.0151 N 0 0 0 0 0 0 -1.2938 -4.9645 -0.0145 N 0 0 0 0 0 0 -0.6862 3.9037 -0.9127 H 0 0 0 0 0 0 -0.6452 3.9024 0.8674 H 0 0 0 0 0 0 0.0818 5.2234 -0.0389 H 0 0 0 0 0 0 -0.9739 1.7396 -0.0171 H 0 0 0 0 0 0 1.4888 -1.7986 -0.0764 H 0 0 0 0 0 0 3.5216 -0.3892 -0.1222 H 0 0 0 0 0 0 3.2822 3.1627 -0.1142 H 0 0 0 0 0 0 -2.0769 -0.3864 0.0068 H 0 0 0 0 0 0 -3.1449 -2.2816 0.0301 H 0 0 0 0 0 0 -2.5138 -8.0103 0.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > 17.6434 > 0.00011573 > 1 > ZINC03901915-725 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0842 4.1461 -0.0359 C 0 0 0 0 0 0 1.1689 3.4783 -0.0652 O 0 0 0 0 0 0 1.1709 2.0983 -0.0663 C 0 0 0 0 0 0 0.0068 1.2903 -0.0400 C 0 0 0 0 0 0 0.1062 -0.1196 -0.0433 C 0 0 0 0 0 0 1.3847 -0.7234 -0.0732 C 0 0 0 0 0 0 2.5449 0.0722 -0.0994 C 0 0 0 0 0 0 2.4317 1.4728 -0.0958 C 0 0 0 0 0 0 3.5458 2.2521 -0.1209 O 0 0 0 0 0 0 -1.1267 -0.9239 -0.0154 C 0 0 0 0 0 0 -1.1105 -2.2104 -0.0167 N 0 0 0 0 0 0 -2.2911 -2.8230 0.0101 N 0 0 0 0 0 0 -2.4579 -4.1920 0.0129 C 0 0 0 0 0 0 -3.6414 -4.7153 0.0398 N 0 0 0 0 0 0 -0.4089 -4.4748 -0.0345 H 0 0 0 0 0 0 -3.7347 -6.1199 0.0410 C 0 0 0 0 0 0 -4.8088 -6.7153 0.0653 O 0 0 0 0 0 0 -2.4574 -6.9219 0.0110 C 0 0 0 0 0 0 -1.3082 -6.3148 -0.0151 N 0 0 0 0 0 0 -1.2938 -4.9645 -0.0145 N 0 0 0 0 0 0 -0.6862 3.9037 -0.9127 H 0 0 0 0 0 0 -0.6452 3.9024 0.8674 H 0 0 0 0 0 0 0.0818 5.2234 -0.0389 H 0 0 0 0 0 0 -0.9739 1.7396 -0.0171 H 0 0 0 0 0 0 1.4888 -1.7986 -0.0764 H 0 0 0 0 0 0 3.5216 -0.3892 -0.1222 H 0 0 0 0 0 0 3.2822 3.1627 -0.1142 H 0 0 0 0 0 0 -2.0769 -0.3864 0.0068 H 0 0 0 0 0 0 -3.1449 -2.2816 0.0301 H 0 0 0 0 0 0 -2.5138 -8.0103 0.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > 17.6434 > 0.00011573 > 1 > ZINC03901915-726 $$$$ ZINC03901915 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1704 4.1148 -0.0364 C 0 0 0 0 0 0 1.1050 3.4908 -0.0623 O 0 0 0 0 0 0 1.1529 2.1114 -0.0639 C 0 0 0 0 0 0 0.0159 1.2656 -0.0416 C 0 0 0 0 0 0 0.1619 -0.1401 -0.0452 C 0 0 0 0 0 0 1.4596 -0.7015 -0.0714 C 0 0 0 0 0 0 2.5934 0.1316 -0.0937 C 0 0 0 0 0 0 2.4340 1.5278 -0.0899 C 0 0 0 0 0 0 3.5207 2.3456 -0.1112 O 0 0 0 0 0 0 -1.0425 -0.9865 -0.0214 C 0 0 0 0 0 0 -0.9754 -2.2699 -0.0234 N 0 0 0 0 0 0 -2.1243 -2.9398 -0.0007 N 0 0 0 0 0 0 -2.2557 -4.3105 0.0012 C 0 0 0 0 0 0 -3.5160 -4.7394 0.0263 N 0 0 0 0 0 0 -4.9468 -7.5324 0.0536 H 0 0 0 0 0 0 -3.6683 -6.0774 0.0287 C 0 0 0 0 0 0 -4.9337 -6.5888 0.0538 O 0 0 0 0 0 0 -2.5427 -6.9287 0.0057 C 0 0 0 0 0 0 -1.2938 -6.4092 -0.0190 N 0 0 0 0 0 0 -1.1501 -5.0742 -0.0213 N 0 0 0 0 0 0 -0.7609 3.8520 -0.9152 H 0 0 0 0 0 0 -0.7253 3.8511 0.8650 H 0 0 0 0 0 0 -0.0418 5.1972 -0.0385 H 0 0 0 0 0 0 -0.9799 1.6798 -0.0214 H 0 0 0 0 0 0 1.5936 -1.7745 -0.0746 H 0 0 0 0 0 0 3.5835 -0.3000 -0.1138 H 0 0 0 0 0 0 3.2211 3.2447 -0.1048 H 0 0 0 0 0 0 -2.0122 -0.4858 -0.0018 H 0 0 0 0 0 0 -3.0130 -2.4676 0.0173 H 0 0 0 0 0 0 -2.6339 -8.0049 0.0070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 M END > ZINC03901915 > -0.729472 > 4.67205e-05 > 1 > ZINC03901915-727 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8765 -3.8639 -0.8326 C 0 0 0 0 0 0 -10.4632 -3.3250 -0.8114 C 0 0 0 0 0 0 -9.5591 -3.7240 -1.9586 C 0 0 0 0 0 0 -9.9206 -4.4510 -2.8837 O 0 0 0 0 0 0 -8.3178 -3.2112 -1.8784 N 0 0 0 0 0 0 -7.7046 -3.4649 -2.6301 H 0 0 0 0 0 0 -7.8850 -2.3840 -0.8382 C 0 0 0 0 0 0 -8.6739 -2.0464 0.1463 N 0 0 0 0 0 0 -10.0608 -2.5660 0.1399 N 0 0 0 0 0 0 -6.5631 -1.9849 -0.9823 N 0 0 0 0 0 0 -5.9658 -1.1967 -0.0984 N 0 0 0 0 0 0 -4.7390 -0.8753 -0.3085 C 0 0 0 0 0 0 -3.9953 -0.0055 0.6176 C 0 0 0 0 0 0 -4.6014 0.5162 1.7836 C 0 0 0 0 0 0 -3.8711 1.3504 2.6620 C 0 0 0 0 0 0 -2.5304 1.6529 2.3564 C 0 0 0 0 0 0 -1.9018 1.1450 1.1989 C 0 0 0 0 0 0 -2.6499 0.3115 0.3320 C 0 0 0 0 0 0 -0.5847 1.4962 0.9831 O 0 0 0 0 0 0 0.0713 0.9996 -0.1727 C 0 0 0 0 0 0 -1.8514 2.4585 3.2199 O 0 0 0 0 0 0 -4.3810 1.9029 3.8202 O 0 0 0 0 0 0 -5.7316 1.6170 4.1573 C 0 0 0 0 0 0 -11.8621 -4.9536 -0.8226 H 0 0 0 0 0 0 -12.4361 -3.5156 0.0355 H 0 0 0 0 0 0 -12.3908 -3.5311 -1.7340 H 0 0 0 0 0 0 -6.0227 -2.2915 -1.7742 H 0 0 0 0 0 0 -4.2141 -1.2454 -1.1908 H 0 0 0 0 0 0 -5.6313 0.2661 1.9906 H 0 0 0 0 0 0 -2.2020 -0.0944 -0.5614 H 0 0 0 0 0 0 0.1153 -0.0902 -0.1690 H 0 0 0 0 0 0 1.0963 1.3700 -0.1891 H 0 0 0 0 0 0 -0.4168 1.3414 -1.0862 H 0 0 0 0 0 0 -2.4342 2.6951 3.9272 H 0 0 0 0 0 0 -5.9849 2.1205 5.0902 H 0 0 0 0 0 0 -6.4197 1.9781 3.3915 H 0 0 0 0 0 0 -5.8881 0.5478 4.3079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > 22.3476 > 0.000130207 > 1 > ZINC03901954-728 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8011 -3.7105 -0.6399 C 0 0 0 0 0 0 -10.3755 -3.2591 -0.7615 C 0 0 0 0 0 0 -9.5431 -3.7102 -1.9460 C 0 0 0 0 0 0 -10.0521 -4.4423 -2.7922 O 0 0 0 0 0 0 -8.2102 -3.2707 -2.0325 N 0 0 0 0 0 0 -8.1348 -1.5015 0.6806 H 0 0 0 0 0 0 -7.7687 -2.5022 -1.0906 C 0 0 0 0 0 0 -8.5592 -2.1033 -0.0114 N 0 0 0 0 0 0 -9.8439 -2.4847 0.1376 N 0 0 0 0 0 0 -6.4714 -2.0340 -1.1116 N 0 0 0 0 0 0 -5.9425 -1.2415 -0.1828 N 0 0 0 0 0 0 -4.7151 -0.8944 -0.3521 C 0 0 0 0 0 0 -4.0030 -0.0215 0.5960 C 0 0 0 0 0 0 -4.6349 0.4872 1.7541 C 0 0 0 0 0 0 -3.9279 1.3243 2.6494 C 0 0 0 0 0 0 -2.5855 1.6427 2.3688 C 0 0 0 0 0 0 -1.9319 1.1480 1.2198 C 0 0 0 0 0 0 -2.6563 0.3118 0.3360 C 0 0 0 0 0 0 -0.6153 1.5142 1.0285 O 0 0 0 0 0 0 0.0661 1.0311 -0.1186 C 0 0 0 0 0 0 -1.9288 2.4505 3.2475 O 0 0 0 0 0 0 -4.4620 1.8656 3.8019 O 0 0 0 0 0 0 -5.8139 1.5672 4.1193 C 0 0 0 0 0 0 -11.8525 -4.7984 -0.5973 H 0 0 0 0 0 0 -12.2739 -3.3107 0.2567 H 0 0 0 0 0 0 -12.3778 -3.3838 -1.5052 H 0 0 0 0 0 0 -5.9155 -2.3344 -1.9013 H 0 0 0 0 0 0 -4.1599 -1.2475 -1.2237 H 0 0 0 0 0 0 -5.6642 0.2266 1.9438 H 0 0 0 0 0 0 -2.1878 -0.0840 -0.5518 H 0 0 0 0 0 0 0.1218 -0.0582 -0.1203 H 0 0 0 0 0 0 1.0872 1.4125 -0.1152 H 0 0 0 0 0 0 -0.4096 1.3728 -1.0387 H 0 0 0 0 0 0 -2.5202 2.6812 3.9492 H 0 0 0 0 0 0 -6.0832 2.0650 5.0508 H 0 0 0 0 0 0 -6.4940 1.9266 3.3458 H 0 0 0 0 0 0 -5.9628 0.4963 4.2637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > 14.3733 > 6.1559e-05 > 1 > ZINC03901954-729 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8011 -3.7105 -0.6399 C 0 0 0 0 0 0 -10.3755 -3.2591 -0.7615 C 0 0 0 0 0 0 -9.5431 -3.7102 -1.9460 C 0 0 0 0 0 0 -10.0521 -4.4423 -2.7922 O 0 0 0 0 0 0 -8.2102 -3.2707 -2.0325 N 0 0 0 0 0 0 -8.1348 -1.5015 0.6806 H 0 0 0 0 0 0 -7.7687 -2.5022 -1.0906 C 0 0 0 0 0 0 -8.5592 -2.1033 -0.0114 N 0 0 0 0 0 0 -9.8439 -2.4847 0.1376 N 0 0 0 0 0 0 -6.4714 -2.0340 -1.1116 N 0 0 0 0 0 0 -5.9425 -1.2415 -0.1828 N 0 0 0 0 0 0 -4.7151 -0.8944 -0.3521 C 0 0 0 0 0 0 -4.0030 -0.0215 0.5960 C 0 0 0 0 0 0 -4.6349 0.4872 1.7541 C 0 0 0 0 0 0 -3.9279 1.3243 2.6494 C 0 0 0 0 0 0 -2.5855 1.6427 2.3688 C 0 0 0 0 0 0 -1.9319 1.1480 1.2198 C 0 0 0 0 0 0 -2.6563 0.3118 0.3360 C 0 0 0 0 0 0 -0.6153 1.5142 1.0285 O 0 0 0 0 0 0 0.0661 1.0311 -0.1186 C 0 0 0 0 0 0 -1.9288 2.4505 3.2475 O 0 0 0 0 0 0 -4.4620 1.8656 3.8019 O 0 0 0 0 0 0 -5.8139 1.5672 4.1193 C 0 0 0 0 0 0 -11.8525 -4.7984 -0.5973 H 0 0 0 0 0 0 -12.2739 -3.3107 0.2567 H 0 0 0 0 0 0 -12.3778 -3.3838 -1.5052 H 0 0 0 0 0 0 -5.9155 -2.3344 -1.9013 H 0 0 0 0 0 0 -4.1599 -1.2475 -1.2237 H 0 0 0 0 0 0 -5.6642 0.2266 1.9438 H 0 0 0 0 0 0 -2.1878 -0.0840 -0.5518 H 0 0 0 0 0 0 0.1218 -0.0582 -0.1203 H 0 0 0 0 0 0 1.0872 1.4125 -0.1152 H 0 0 0 0 0 0 -0.4096 1.3728 -1.0387 H 0 0 0 0 0 0 -2.5202 2.6812 3.9492 H 0 0 0 0 0 0 -6.0832 2.0650 5.0508 H 0 0 0 0 0 0 -6.4940 1.9266 3.3458 H 0 0 0 0 0 0 -5.9628 0.4963 4.2637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > 14.3733 > 6.1559e-05 > 1 > ZINC03901954-730 $$$$ ZINC03901954 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -11.8157 -3.7669 -0.7366 C 0 0 0 0 0 0 -10.3799 -3.2926 -0.8267 C 0 0 0 0 0 0 -9.5234 -3.6566 -1.8902 C 0 0 0 0 0 0 -9.9539 -4.4645 -2.9024 O 0 0 0 0 0 0 -8.2552 -3.2094 -1.9256 N 0 0 0 0 0 0 -10.8522 -4.7300 -2.7973 H 0 0 0 0 0 0 -7.8981 -2.4266 -0.9101 C 0 0 0 0 0 0 -8.6701 -2.0504 0.1236 N 0 0 0 0 0 0 -9.9363 -2.4907 0.1687 N 0 0 0 0 0 0 -6.5958 -1.9818 -0.9690 N 0 0 0 0 0 0 -6.0050 -1.1918 -0.0774 N 0 0 0 0 0 0 -4.7782 -0.8739 -0.2907 C 0 0 0 0 0 0 -4.0274 -0.0055 0.6308 C 0 0 0 0 0 0 -4.6262 0.5206 1.7984 C 0 0 0 0 0 0 -3.8887 1.3535 2.6720 C 0 0 0 0 0 0 -2.5482 1.6502 2.3599 C 0 0 0 0 0 0 -1.9267 1.1378 1.2005 C 0 0 0 0 0 0 -2.6822 0.3058 0.3386 C 0 0 0 0 0 0 -0.6091 1.4832 0.9777 O 0 0 0 0 0 0 0.0379 0.9809 -0.1807 C 0 0 0 0 0 0 -1.8627 2.4548 3.2194 O 0 0 0 0 0 0 -4.3914 1.9101 3.8316 O 0 0 0 0 0 0 -5.7415 1.6293 4.1742 C 0 0 0 0 0 0 -11.8532 -4.8552 -0.6906 H 0 0 0 0 0 0 -12.3027 -3.3747 0.1573 H 0 0 0 0 0 0 -12.3817 -3.4286 -1.6044 H 0 0 0 0 0 0 -6.1098 -2.3226 -1.7821 H 0 0 0 0 0 0 -4.2572 -1.2470 -1.1745 H 0 0 0 0 0 0 -5.6561 0.2737 2.0086 H 0 0 0 0 0 0 -2.2418 -0.1045 -0.5566 H 0 0 0 0 0 0 0.0766 -0.1091 -0.1749 H 0 0 0 0 0 0 1.0645 1.3463 -0.2040 H 0 0 0 0 0 0 -0.4540 1.3229 -1.0922 H 0 0 0 0 0 0 -2.4434 2.6934 3.9277 H 0 0 0 0 0 0 -5.9896 2.1351 5.1072 H 0 0 0 0 0 0 -6.4310 1.9916 3.4103 H 0 0 0 0 0 0 -5.9009 0.5609 4.3268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03901954 > -8.50408 > 0.000144105 > 1 > ZINC03901954-731 $$$$ ZINC03901956 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.7284 5.2004 0.0162 C 0 0 0 0 0 0 2.6116 3.6909 -0.0140 C 0 0 0 0 0 0 3.7023 2.8905 -0.0507 C 0 0 0 0 0 0 3.5454 1.4393 -0.0790 C 0 0 0 0 0 0 4.4745 0.6369 -0.1128 O 0 0 0 0 0 0 2.2687 1.0070 -0.0653 N 0 0 0 0 0 0 2.1594 0.0089 -0.0847 H 0 0 0 0 0 0 1.1622 1.8589 -0.0272 C 0 0 0 0 0 0 1.3227 3.1454 -0.0026 N 0 0 0 0 0 0 -0.0540 1.1883 -0.0198 N 0 0 0 0 0 0 -1.2120 1.8340 0.0148 N 0 0 0 0 0 0 -2.2904 1.1345 0.0191 C 0 0 0 0 0 0 -3.6223 1.7604 0.0564 C 0 0 0 0 0 0 -3.7742 3.1657 0.0892 C 0 0 0 0 0 0 -5.0623 3.7492 0.1248 C 0 0 0 0 0 0 -6.1910 2.9077 0.1270 C 0 0 0 0 0 0 -6.0669 1.5019 0.0947 C 0 0 0 0 0 0 -4.7686 0.9370 0.0593 C 0 0 0 0 0 0 -7.2301 0.7593 0.0997 O 0 0 0 0 0 0 -7.1341 -0.6559 0.0676 C 0 0 0 0 0 0 -7.4189 3.4967 0.1617 O 0 0 0 0 0 0 -5.3043 5.1082 0.1583 O 0 0 0 0 0 0 -4.1863 5.9853 0.1570 C 0 0 0 0 0 0 3.2508 5.5591 -0.8708 H 0 0 0 0 0 0 1.7443 5.6699 0.0439 H 0 0 0 0 0 0 3.2826 5.5212 0.8984 H 0 0 0 0 0 0 4.6955 3.3140 -0.0594 H 0 0 0 0 0 0 -0.0793 0.1816 -0.0409 H 0 0 0 0 0 0 -2.2418 0.0445 -0.0051 H 0 0 0 0 0 0 -2.8890 3.7842 0.0866 H 0 0 0 0 0 0 -4.6359 -0.1332 0.0340 H 0 0 0 0 0 0 -6.6374 -1.0015 -0.8398 H 0 0 0 0 0 0 -6.6055 -1.0396 0.9411 H 0 0 0 0 0 0 -8.1370 -1.0827 0.0765 H 0 0 0 0 0 0 -7.2990 4.4355 0.1796 H 0 0 0 0 0 0 -3.5866 5.8667 -0.7466 H 0 0 0 0 0 0 -4.5371 7.0168 0.1854 H 0 0 0 0 0 0 -3.5547 5.8286 1.0327 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03901956 > -10.349 > 0.000217318 > 1 > ZINC03901956-732 $$$$ ZINC03901956 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.5219 5.1689 0.0255 C 0 0 0 0 0 0 2.5207 3.6523 -0.0059 C 0 0 0 0 0 0 3.6446 2.9094 -0.0433 C 0 0 0 0 0 0 3.5428 1.4469 -0.0716 C 0 0 0 0 0 0 4.5468 0.7428 -0.1058 O 0 0 0 0 0 0 2.2572 0.8841 -0.0581 N 0 0 0 0 0 0 0.4319 3.5830 0.0334 H 0 0 0 0 0 0 1.2203 1.6554 -0.0219 C 0 0 0 0 0 0 1.2806 3.0393 0.0056 N 0 0 0 0 0 0 -0.0452 1.1050 -0.0085 N 0 0 0 0 0 0 -1.1758 1.8066 0.0278 N 0 0 0 0 0 0 -2.2708 1.1311 0.0358 C 0 0 0 0 0 0 -3.5954 1.7726 0.0746 C 0 0 0 0 0 0 -3.7379 3.1790 0.1046 C 0 0 0 0 0 0 -5.0229 3.7703 0.1416 C 0 0 0 0 0 0 -6.1572 2.9361 0.1483 C 0 0 0 0 0 0 -6.0419 1.5297 0.1189 C 0 0 0 0 0 0 -4.7474 0.9570 0.0820 C 0 0 0 0 0 0 -7.2096 0.7945 0.1282 O 0 0 0 0 0 0 -7.1229 -0.6215 0.0995 C 0 0 0 0 0 0 -7.3818 3.5319 0.1843 O 0 0 0 0 0 0 -5.2579 5.1305 0.1725 O 0 0 0 0 0 0 -4.1387 6.0048 0.1665 C 0 0 0 0 0 0 3.0238 5.5629 -0.8592 H 0 0 0 0 0 0 1.5129 5.5812 0.0537 H 0 0 0 0 0 0 3.0583 5.5263 0.9055 H 0 0 0 0 0 0 4.6218 3.3687 -0.0528 H 0 0 0 0 0 0 -0.0736 0.0939 -0.0287 H 0 0 0 0 0 0 -2.2422 0.0396 0.0134 H 0 0 0 0 0 0 -2.8512 3.7928 0.0986 H 0 0 0 0 0 0 -4.6224 -0.1144 0.0588 H 0 0 0 0 0 0 -6.6304 -0.9728 -0.8082 H 0 0 0 0 0 0 -6.5947 -1.0067 0.9726 H 0 0 0 0 0 0 -8.1284 -1.0419 0.1116 H 0 0 0 0 0 0 -7.2635 4.4706 0.1999 H 0 0 0 0 0 0 -3.5421 5.8829 -0.7386 H 0 0 0 0 0 0 -4.4881 7.0370 0.1932 H 0 0 0 0 0 0 -3.5061 5.8490 1.0414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03901956 > -20.7146 > 0.000115038 > 1 > ZINC03901956-733 $$$$ ZINC03901956 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.5219 5.1689 0.0255 C 0 0 0 0 0 0 2.5207 3.6523 -0.0059 C 0 0 0 0 0 0 3.6446 2.9094 -0.0433 C 0 0 0 0 0 0 3.5428 1.4469 -0.0716 C 0 0 0 0 0 0 4.5468 0.7428 -0.1058 O 0 0 0 0 0 0 2.2572 0.8841 -0.0581 N 0 0 0 0 0 0 0.4319 3.5830 0.0334 H 0 0 0 0 0 0 1.2203 1.6554 -0.0219 C 0 0 0 0 0 0 1.2806 3.0393 0.0056 N 0 0 0 0 0 0 -0.0452 1.1050 -0.0085 N 0 0 0 0 0 0 -1.1758 1.8066 0.0278 N 0 0 0 0 0 0 -2.2708 1.1311 0.0358 C 0 0 0 0 0 0 -3.5954 1.7726 0.0746 C 0 0 0 0 0 0 -3.7379 3.1790 0.1046 C 0 0 0 0 0 0 -5.0229 3.7703 0.1416 C 0 0 0 0 0 0 -6.1572 2.9361 0.1483 C 0 0 0 0 0 0 -6.0419 1.5297 0.1189 C 0 0 0 0 0 0 -4.7474 0.9570 0.0820 C 0 0 0 0 0 0 -7.2096 0.7945 0.1282 O 0 0 0 0 0 0 -7.1229 -0.6215 0.0995 C 0 0 0 0 0 0 -7.3818 3.5319 0.1843 O 0 0 0 0 0 0 -5.2579 5.1305 0.1725 O 0 0 0 0 0 0 -4.1387 6.0048 0.1665 C 0 0 0 0 0 0 3.0238 5.5629 -0.8592 H 0 0 0 0 0 0 1.5129 5.5812 0.0537 H 0 0 0 0 0 0 3.0583 5.5263 0.9055 H 0 0 0 0 0 0 4.6218 3.3687 -0.0528 H 0 0 0 0 0 0 -0.0736 0.0939 -0.0287 H 0 0 0 0 0 0 -2.2422 0.0396 0.0134 H 0 0 0 0 0 0 -2.8512 3.7928 0.0986 H 0 0 0 0 0 0 -4.6224 -0.1144 0.0588 H 0 0 0 0 0 0 -6.6304 -0.9728 -0.8082 H 0 0 0 0 0 0 -6.5947 -1.0067 0.9726 H 0 0 0 0 0 0 -8.1284 -1.0419 0.1116 H 0 0 0 0 0 0 -7.2635 4.4706 0.1999 H 0 0 0 0 0 0 -3.5421 5.8829 -0.7386 H 0 0 0 0 0 0 -4.4881 7.0370 0.1932 H 0 0 0 0 0 0 -3.5061 5.8490 1.0414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03901956 > -20.7146 > 0.000115038 > 1 > ZINC03901956-734 $$$$ ZINC03901956 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.6226 5.2011 0.0243 C 0 0 0 0 0 0 2.5322 3.6915 0.0008 C 0 0 0 0 0 0 3.6803 2.8848 -0.0340 C 0 0 0 0 0 0 3.4564 1.5033 -0.0575 C 0 0 0 0 0 0 4.5112 0.6462 -0.0913 O 0 0 0 0 0 0 2.2221 0.9854 -0.0483 N 0 0 0 0 0 0 5.3383 1.0945 -0.0959 H 0 0 0 0 0 0 1.2154 1.8410 -0.0166 C 0 0 0 0 0 0 1.3007 3.1660 0.0077 N 0 0 0 0 0 0 -0.0303 1.2564 -0.0092 N 0 0 0 0 0 0 -1.1904 1.9048 0.0200 N 0 0 0 0 0 0 -2.2600 1.1931 0.0223 C 0 0 0 0 0 0 -3.6003 1.8009 0.0532 C 0 0 0 0 0 0 -3.7717 3.2037 0.0809 C 0 0 0 0 0 0 -5.0678 3.7694 0.1103 C 0 0 0 0 0 0 -6.1849 2.9123 0.1116 C 0 0 0 0 0 0 -6.0412 1.5082 0.0843 C 0 0 0 0 0 0 -4.7349 0.9616 0.0550 C 0 0 0 0 0 0 -7.1938 0.7490 0.0878 O 0 0 0 0 0 0 -7.0757 -0.6646 0.0609 C 0 0 0 0 0 0 -7.4206 3.4852 0.1402 O 0 0 0 0 0 0 -5.3287 5.1252 0.1384 O 0 0 0 0 0 0 -4.2220 6.0162 0.1375 C 0 0 0 0 0 0 2.6249 5.5910 -0.9933 H 0 0 0 0 0 0 1.7701 5.6289 0.5530 H 0 0 0 0 0 0 3.5324 5.5294 0.5262 H 0 0 0 0 0 0 4.6679 3.3191 -0.0427 H 0 0 0 0 0 0 0.0188 0.2508 -0.0293 H 0 0 0 0 0 0 -2.1973 0.1034 0.0012 H 0 0 0 0 0 0 -2.8936 3.8322 0.0791 H 0 0 0 0 0 0 -4.5849 -0.1064 0.0337 H 0 0 0 0 0 0 -6.5704 -1.0054 -0.8436 H 0 0 0 0 0 0 -6.5438 -1.0372 0.9373 H 0 0 0 0 0 0 -8.0717 -1.1072 0.0679 H 0 0 0 0 0 0 -7.3107 4.4250 0.1554 H 0 0 0 0 0 0 -3.6181 5.9017 -0.7638 H 0 0 0 0 0 0 -4.5859 7.0433 0.1612 H 0 0 0 0 0 0 -3.5913 5.8702 1.0157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03901956 > -115.767 > 0.000200143 > 1 > ZINC03901956-735 $$$$ ZINC03901987 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.4833 3.5520 -0.0523 C 0 0 0 0 0 0 -6.0615 3.0366 -0.0183 C 0 0 0 0 0 0 -5.8769 1.5347 0.0310 C 0 0 0 0 0 0 -6.8151 0.7377 0.0442 O 0 0 0 0 0 0 -4.5898 1.1441 0.0595 N 0 0 0 0 0 0 -4.4475 0.1523 0.0923 H 0 0 0 0 0 0 -3.5087 2.0302 0.0454 C 0 0 0 0 0 0 -3.6802 3.3240 0.0027 N 0 0 0 0 0 0 -5.0666 3.8444 -0.0310 N 0 0 0 0 0 0 -2.2822 1.3808 0.0811 N 0 0 0 0 0 0 -1.1315 2.0410 0.0750 N 0 0 0 0 0 0 -0.0466 1.3523 0.1102 C 0 0 0 0 0 0 1.2807 1.9872 0.1071 C 0 0 0 0 0 0 1.4272 3.4027 0.0646 C 0 0 0 0 0 0 2.7079 4.0020 0.0620 C 0 0 0 0 0 0 3.8257 3.1554 0.1026 C 0 0 0 0 0 0 3.6924 1.7837 0.1438 C 0 0 0 0 0 0 2.4330 1.1635 0.1473 C 0 0 0 0 0 0 4.9209 1.2080 0.1773 O 0 0 0 0 0 0 5.8424 2.2686 0.1557 C 0 0 0 0 0 0 5.1417 3.4850 0.1088 O 0 0 0 0 0 0 -8.0218 3.2246 0.8368 H 0 0 0 0 0 0 -7.4987 4.6414 -0.0866 H 0 0 0 0 0 0 -7.9995 3.1692 -0.9325 H 0 0 0 0 0 0 -2.2401 0.3758 0.1131 H 0 0 0 0 0 0 -0.0850 0.2622 0.1438 H 0 0 0 0 0 0 0.5536 4.0397 0.0337 H 0 0 0 0 0 0 2.8241 5.0752 0.0299 H 0 0 0 0 0 0 2.3610 0.0867 0.1801 H 0 0 0 0 0 0 6.4595 2.2368 1.0546 H 0 0 0 0 0 0 6.4819 2.1812 -0.7235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901987 > 35.2751 > 9.80842e-05 > 1 > ZINC03901987-736 $$$$ ZINC03901987 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.2785 3.7220 -0.0532 C 0 0 0 0 0 0 -5.9387 3.0476 -0.0188 C 0 0 0 0 0 0 -5.8604 1.5338 0.0189 C 0 0 0 0 0 0 -6.9015 0.8797 0.0206 O 0 0 0 0 0 0 -4.5907 0.9305 0.0507 N 0 0 0 0 0 0 -2.7997 3.6306 0.0096 H 0 0 0 0 0 0 -3.5563 1.7072 0.0459 C 0 0 0 0 0 0 -3.6598 3.0990 0.0108 N 0 0 0 0 0 0 -4.8422 3.7464 -0.0208 N 0 0 0 0 0 0 -2.2802 1.1847 0.0758 N 0 0 0 0 0 0 -1.1690 1.9162 0.0732 N 0 0 0 0 0 0 -0.0547 1.2735 0.1038 C 0 0 0 0 0 0 1.2490 1.9560 0.1049 C 0 0 0 0 0 0 1.3485 3.3759 0.0719 C 0 0 0 0 0 0 2.6086 4.0173 0.0735 C 0 0 0 0 0 0 3.7540 3.2082 0.1085 C 0 0 0 0 0 0 3.6664 1.8327 0.1406 C 0 0 0 0 0 0 2.4283 1.1712 0.1398 C 0 0 0 0 0 0 4.9133 1.2983 0.1704 O 0 0 0 0 0 0 5.7992 2.3889 0.1560 C 0 0 0 0 0 0 5.0580 3.5816 0.1171 O 0 0 0 0 0 0 -7.8625 3.4511 0.8264 H 0 0 0 0 0 0 -7.1814 4.8070 -0.0781 H 0 0 0 0 0 0 -7.8387 3.4086 -0.9341 H 0 0 0 0 0 0 -2.2239 0.1753 0.1010 H 0 0 0 0 0 0 -0.0494 0.1819 0.1302 H 0 0 0 0 0 0 0.4571 3.9856 0.0451 H 0 0 0 0 0 0 2.6919 5.0938 0.0486 H 0 0 0 0 0 0 2.3927 0.0920 0.1655 H 0 0 0 0 0 0 6.4173 2.3711 1.0546 H 0 0 0 0 0 0 6.4414 2.3281 -0.7236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901987 > 26.3221 > 9.3376e-05 > 1 > ZINC03901987-737 $$$$ ZINC03901987 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.2785 3.7220 -0.0532 C 0 0 0 0 0 0 -5.9387 3.0476 -0.0188 C 0 0 0 0 0 0 -5.8604 1.5338 0.0189 C 0 0 0 0 0 0 -6.9015 0.8797 0.0206 O 0 0 0 0 0 0 -4.5907 0.9305 0.0507 N 0 0 0 0 0 0 -2.7997 3.6306 0.0096 H 0 0 0 0 0 0 -3.5563 1.7072 0.0459 C 0 0 0 0 0 0 -3.6598 3.0990 0.0108 N 0 0 0 0 0 0 -4.8422 3.7464 -0.0208 N 0 0 0 0 0 0 -2.2802 1.1847 0.0758 N 0 0 0 0 0 0 -1.1690 1.9162 0.0732 N 0 0 0 0 0 0 -0.0547 1.2735 0.1038 C 0 0 0 0 0 0 1.2490 1.9560 0.1049 C 0 0 0 0 0 0 1.3485 3.3759 0.0719 C 0 0 0 0 0 0 2.6086 4.0173 0.0735 C 0 0 0 0 0 0 3.7540 3.2082 0.1085 C 0 0 0 0 0 0 3.6664 1.8327 0.1406 C 0 0 0 0 0 0 2.4283 1.1712 0.1398 C 0 0 0 0 0 0 4.9133 1.2983 0.1704 O 0 0 0 0 0 0 5.7992 2.3889 0.1560 C 0 0 0 0 0 0 5.0580 3.5816 0.1171 O 0 0 0 0 0 0 -7.8625 3.4511 0.8264 H 0 0 0 0 0 0 -7.1814 4.8070 -0.0781 H 0 0 0 0 0 0 -7.8387 3.4086 -0.9341 H 0 0 0 0 0 0 -2.2239 0.1753 0.1010 H 0 0 0 0 0 0 -0.0494 0.1819 0.1302 H 0 0 0 0 0 0 0.4571 3.9856 0.0451 H 0 0 0 0 0 0 2.6919 5.0938 0.0486 H 0 0 0 0 0 0 2.3927 0.0920 0.1655 H 0 0 0 0 0 0 6.4173 2.3711 1.0546 H 0 0 0 0 0 0 6.4414 2.3281 -0.7236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901987 > 26.3221 > 9.3376e-05 > 1 > ZINC03901987-738 $$$$ ZINC03901987 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.3537 3.6407 -0.0602 C 0 0 0 0 0 0 -5.9818 2.9997 -0.0203 C 0 0 0 0 0 0 -5.7969 1.5996 0.0314 C 0 0 0 0 0 0 -6.8606 0.7446 0.0482 O 0 0 0 0 0 0 -4.5575 1.0781 0.0655 N 0 0 0 0 0 0 -7.6876 1.1958 0.0218 H 0 0 0 0 0 0 -3.5647 1.9647 0.0467 C 0 0 0 0 0 0 -3.6847 3.3023 -0.0020 N 0 0 0 0 0 0 -4.9161 3.8329 -0.0362 N 0 0 0 0 0 0 -2.3066 1.4055 0.0823 N 0 0 0 0 0 0 -1.1573 2.0749 0.0732 N 0 0 0 0 0 0 -0.0745 1.3837 0.1112 C 0 0 0 0 0 0 1.2553 2.0136 0.1058 C 0 0 0 0 0 0 1.4074 3.4283 0.0578 C 0 0 0 0 0 0 2.6903 4.0228 0.0530 C 0 0 0 0 0 0 3.8049 3.1720 0.0971 C 0 0 0 0 0 0 3.6663 1.8009 0.1437 C 0 0 0 0 0 0 2.4044 1.1857 0.1495 C 0 0 0 0 0 0 4.8927 1.2209 0.1797 O 0 0 0 0 0 0 5.8180 2.2778 0.1541 C 0 0 0 0 0 0 5.1221 3.4968 0.1023 O 0 0 0 0 0 0 -7.9228 3.3735 0.8301 H 0 0 0 0 0 0 -7.2770 4.7283 -0.0976 H 0 0 0 0 0 0 -7.9004 3.3109 -0.9435 H 0 0 0 0 0 0 -2.3337 0.4000 0.1174 H 0 0 0 0 0 0 -0.1166 0.2935 0.1492 H 0 0 0 0 0 0 0.5351 4.0666 0.0243 H 0 0 0 0 0 0 2.8104 5.0953 0.0167 H 0 0 0 0 0 0 2.3260 0.1094 0.1865 H 0 0 0 0 0 0 6.4346 2.2469 1.0532 H 0 0 0 0 0 0 6.4571 2.1842 -0.7248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03901987 > 4.72723 > 7.74545e-05 > 1 > ZINC03901987-739 $$$$ ZINC03901988 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.6482 -8.5259 0.0145 C 0 0 0 0 0 0 -2.4210 -7.0304 0.0059 C 0 0 0 0 0 0 -3.6520 -6.1491 0.0058 C 0 0 0 0 0 0 -4.8010 -6.5910 0.0124 O 0 0 0 0 0 0 -3.3795 -4.8316 -0.0021 N 0 0 0 0 0 0 -4.1830 -4.2321 -0.0023 H 0 0 0 0 0 0 -2.0841 -4.3063 -0.0096 C 0 0 0 0 0 0 -1.0296 -5.0765 -0.0095 N 0 0 0 0 0 0 -1.2356 -6.5433 -0.0011 N 0 0 0 0 0 0 -2.0679 -2.9181 -0.0170 N 0 0 0 0 0 0 -0.9371 -2.2240 -0.0248 N 0 0 0 0 0 0 -1.0209 -0.9412 -0.0312 C 0 0 0 0 0 0 0.1740 -0.0812 -0.0401 C 0 0 0 0 0 0 1.4780 -0.6287 -0.0420 C 0 0 0 0 0 0 2.6030 0.2163 -0.0506 C 0 0 0 0 0 0 2.4289 1.6108 -0.0573 C 0 0 0 0 0 0 1.1415 2.1807 -0.0555 C 0 0 0 0 0 0 0.0131 1.3230 -0.0468 C 0 0 0 0 0 0 1.0792 3.5594 -0.0625 O 0 0 0 0 0 0 -0.2020 4.1716 -0.0610 C 0 0 0 0 0 0 3.5075 2.4393 -0.0656 O 0 0 0 0 0 0 -3.2156 -8.8238 -0.8670 H 0 0 0 0 0 0 -1.6986 -9.0610 0.0138 H 0 0 0 0 0 0 -3.2090 -8.8145 0.9033 H 0 0 0 0 0 0 -2.9310 -2.4009 -0.0165 H 0 0 0 0 0 0 -1.9965 -0.4524 -0.0301 H 0 0 0 0 0 0 1.6256 -1.7002 -0.0370 H 0 0 0 0 0 0 3.5979 -0.2047 -0.0521 H 0 0 0 0 0 0 -0.9864 1.7285 -0.0453 H 0 0 0 0 0 0 -0.7756 3.8986 -0.9478 H 0 0 0 0 0 0 -0.7690 3.9079 0.8329 H 0 0 0 0 0 0 -0.0833 5.2551 -0.0671 H 0 0 0 0 0 0 3.2018 3.3363 -0.0692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03901988 > 17.7943 > 0.000124239 > 1 > ZINC03901988-740 $$$$ ZINC03901988 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4062 -8.4351 0.0207 C 0 0 0 0 0 0 -2.3562 -6.9356 0.0122 C 0 0 0 0 0 0 -3.6476 -6.1408 0.0139 C 0 0 0 0 0 0 -4.7208 -6.7406 0.0223 O 0 0 0 0 0 0 -3.5688 -4.7369 0.0057 N 0 0 0 0 0 0 -0.3397 -4.4604 -0.0111 H 0 0 0 0 0 0 -2.3913 -4.2016 -0.0028 C 0 0 0 0 0 0 -1.2190 -4.9597 -0.0042 N 0 0 0 0 0 0 -1.2175 -6.3081 0.0033 N 0 0 0 0 0 0 -2.2402 -2.8307 -0.0112 N 0 0 0 0 0 0 -1.0665 -2.2043 -0.0202 N 0 0 0 0 0 0 -1.0980 -0.9181 -0.0272 C 0 0 0 0 0 0 0.1257 -0.0995 -0.0376 C 0 0 0 0 0 0 1.4116 -0.6882 -0.0404 C 0 0 0 0 0 0 2.5626 0.1210 -0.0504 C 0 0 0 0 0 0 2.4328 1.5202 -0.0575 C 0 0 0 0 0 0 1.1644 2.1308 -0.0549 C 0 0 0 0 0 0 0.0097 1.3092 -0.0448 C 0 0 0 0 0 0 1.1461 3.5106 -0.0625 O 0 0 0 0 0 0 -0.1151 4.1636 -0.0601 C 0 0 0 0 0 0 3.5380 2.3125 -0.0672 O 0 0 0 0 0 0 -2.9409 -8.8021 -0.8553 H 0 0 0 0 0 0 -1.4071 -8.8701 0.0184 H 0 0 0 0 0 0 -2.9325 -8.7923 0.9058 H 0 0 0 0 0 0 -3.1006 -2.2997 -0.0100 H 0 0 0 0 0 0 -2.0547 -0.3919 -0.0256 H 0 0 0 0 0 0 1.5283 -1.7620 -0.0350 H 0 0 0 0 0 0 3.5448 -0.3289 -0.0526 H 0 0 0 0 0 0 -0.9765 1.7469 -0.0426 H 0 0 0 0 0 0 -0.6981 3.9088 -0.9462 H 0 0 0 0 0 0 -0.6896 3.9187 0.8343 H 0 0 0 0 0 0 0.0382 5.2428 -0.0668 H 0 0 0 0 0 0 3.2634 3.2199 -0.0709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03901988 > 8.53291 > 5.80697e-05 > 1 > ZINC03901988-741 $$$$ ZINC03901988 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4062 -8.4351 0.0207 C 0 0 0 0 0 0 -2.3562 -6.9356 0.0122 C 0 0 0 0 0 0 -3.6476 -6.1408 0.0139 C 0 0 0 0 0 0 -4.7208 -6.7406 0.0223 O 0 0 0 0 0 0 -3.5688 -4.7369 0.0057 N 0 0 0 0 0 0 -0.3397 -4.4604 -0.0111 H 0 0 0 0 0 0 -2.3913 -4.2016 -0.0028 C 0 0 0 0 0 0 -1.2190 -4.9597 -0.0042 N 0 0 0 0 0 0 -1.2175 -6.3081 0.0033 N 0 0 0 0 0 0 -2.2402 -2.8307 -0.0112 N 0 0 0 0 0 0 -1.0665 -2.2043 -0.0202 N 0 0 0 0 0 0 -1.0980 -0.9181 -0.0272 C 0 0 0 0 0 0 0.1257 -0.0995 -0.0376 C 0 0 0 0 0 0 1.4116 -0.6882 -0.0404 C 0 0 0 0 0 0 2.5626 0.1210 -0.0504 C 0 0 0 0 0 0 2.4328 1.5202 -0.0575 C 0 0 0 0 0 0 1.1644 2.1308 -0.0549 C 0 0 0 0 0 0 0.0097 1.3092 -0.0448 C 0 0 0 0 0 0 1.1461 3.5106 -0.0625 O 0 0 0 0 0 0 -0.1151 4.1636 -0.0601 C 0 0 0 0 0 0 3.5380 2.3125 -0.0672 O 0 0 0 0 0 0 -2.9409 -8.8021 -0.8553 H 0 0 0 0 0 0 -1.4071 -8.8701 0.0184 H 0 0 0 0 0 0 -2.9325 -8.7923 0.9058 H 0 0 0 0 0 0 -3.1006 -2.2997 -0.0100 H 0 0 0 0 0 0 -2.0547 -0.3919 -0.0256 H 0 0 0 0 0 0 1.5283 -1.7620 -0.0350 H 0 0 0 0 0 0 3.5448 -0.3289 -0.0526 H 0 0 0 0 0 0 -0.9765 1.7469 -0.0426 H 0 0 0 0 0 0 -0.6981 3.9088 -0.9462 H 0 0 0 0 0 0 -0.6896 3.9187 0.8343 H 0 0 0 0 0 0 0.0382 5.2428 -0.0668 H 0 0 0 0 0 0 3.2634 3.2199 -0.0709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03901988 > 8.53291 > 5.80697e-05 > 1 > ZINC03901988-742 $$$$ ZINC03901988 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5123 -8.4507 0.0236 C 0 0 0 0 0 0 -2.4172 -6.9390 0.0131 C 0 0 0 0 0 0 -3.5576 -6.1043 0.0084 C 0 0 0 0 0 0 -4.8183 -6.6271 0.0131 O 0 0 0 0 0 0 -3.4211 -4.7661 -0.0010 N 0 0 0 0 0 0 -4.8187 -7.5696 0.0196 H 0 0 0 0 0 0 -2.1665 -4.3209 -0.0051 C 0 0 0 0 0 0 -1.0500 -5.0683 -0.0010 N 0 0 0 0 0 0 -1.1747 -6.4037 0.0084 N 0 0 0 0 0 0 -2.0545 -2.9481 -0.0147 N 0 0 0 0 0 0 -0.9156 -2.2610 -0.0204 N 0 0 0 0 0 0 -1.0024 -0.9788 -0.0292 C 0 0 0 0 0 0 0.1892 -0.1141 -0.0362 C 0 0 0 0 0 0 1.4955 -0.6556 -0.0336 C 0 0 0 0 0 0 2.6168 0.1946 -0.0405 C 0 0 0 0 0 0 2.4359 1.5882 -0.0499 C 0 0 0 0 0 0 1.1459 2.1521 -0.0527 C 0 0 0 0 0 0 0.0217 1.2891 -0.0457 C 0 0 0 0 0 0 1.0768 3.5306 -0.0621 O 0 0 0 0 0 0 -0.2083 4.1350 -0.0652 C 0 0 0 0 0 0 3.5102 2.4226 -0.0566 O 0 0 0 0 0 0 -3.0426 -8.8032 -0.8609 H 0 0 0 0 0 0 -1.5208 -8.9056 0.0259 H 0 0 0 0 0 0 -3.0411 -8.7910 0.9139 H 0 0 0 0 0 0 -2.9507 -2.4903 -0.0171 H 0 0 0 0 0 0 -1.9799 -0.4931 -0.0317 H 0 0 0 0 0 0 1.6458 -1.7265 -0.0264 H 0 0 0 0 0 0 3.6134 -0.2219 -0.0385 H 0 0 0 0 0 0 -0.9806 1.6879 -0.0476 H 0 0 0 0 0 0 -0.7777 3.8568 -0.9531 H 0 0 0 0 0 0 -0.7762 3.8691 0.8275 H 0 0 0 0 0 0 -0.0963 5.2192 -0.0727 H 0 0 0 0 0 0 3.1965 3.3168 -0.0625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03901988 > -13.1306 > 0.000147371 > 1 > ZINC03901988-743 $$$$ ZINC03902035 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.7009 2.1478 0.2652 C 0 0 0 0 0 0 2.5713 1.3081 0.0761 O 0 0 0 0 0 0 1.3260 1.8940 0.0131 C 0 0 0 0 0 0 1.0954 3.2849 0.1061 C 0 0 0 0 0 0 -0.2148 3.7895 0.0285 C 0 0 0 0 0 0 -1.3225 2.9290 -0.1362 C 0 0 0 0 0 0 -1.1034 1.5261 -0.2400 C 0 0 0 0 0 0 0.2252 1.0346 -0.1614 C 0 0 0 0 0 0 -2.1820 0.6898 -0.4467 O 0 0 0 0 0 0 -2.0136 -0.7083 -0.2678 C 0 0 0 0 0 0 -2.6559 3.5681 -0.1905 C 0 0 0 0 0 0 -3.7586 2.9414 0.0216 N 0 0 0 0 0 0 -4.8886 3.6315 -0.0645 N 0 0 0 0 0 0 -6.1298 3.0565 0.1728 C 0 0 0 0 0 0 -7.1844 3.9546 -0.0191 N 0 0 0 0 0 0 -7.0138 4.9007 -0.3035 H 0 0 0 0 0 0 -8.4805 3.6326 0.1509 C 0 0 0 0 0 0 -9.3980 4.4337 -0.0220 O 0 0 0 0 0 0 -8.7070 2.2032 0.5723 C 0 0 0 0 0 0 -7.7405 1.3805 0.7487 N 0 0 0 0 0 0 -6.3397 1.8199 0.5380 N 0 0 0 0 0 0 3.8154 2.8536 -0.5586 H 0 0 0 0 0 0 3.6373 2.6960 1.2062 H 0 0 0 0 0 0 4.6018 1.5355 0.3015 H 0 0 0 0 0 0 1.9054 3.9857 0.2378 H 0 0 0 0 0 0 -0.3626 4.8566 0.1082 H 0 0 0 0 0 0 0.4355 -0.0200 -0.2445 H 0 0 0 0 0 0 -2.9883 -1.1936 -0.3198 H 0 0 0 0 0 0 -1.3904 -1.1377 -1.0530 H 0 0 0 0 0 0 -1.5826 -0.9399 0.7072 H 0 0 0 0 0 0 -2.6780 4.6369 -0.4079 H 0 0 0 0 0 0 -4.8186 4.6002 -0.3253 H 0 0 0 0 0 0 -9.7347 1.8667 0.7303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC03902035 > 47.9957 > 0.000127412 > 1 > ZINC03902035-744 $$$$ ZINC03902035 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.6901 2.0292 -0.0220 C 0 0 0 0 0 0 2.5170 1.2285 -0.0182 O 0 0 0 0 0 0 1.2942 1.8628 -0.0021 C 0 0 0 0 0 0 1.1253 3.2648 0.0107 C 0 0 0 0 0 0 -0.1666 3.8185 0.0267 C 0 0 0 0 0 0 -1.3170 2.9987 0.0304 C 0 0 0 0 0 0 -1.1621 1.5812 0.0176 C 0 0 0 0 0 0 0.1513 1.0421 0.0015 C 0 0 0 0 0 0 -2.2862 0.7745 0.0211 O 0 0 0 0 0 0 -2.1246 -0.6371 0.0081 C 0 0 0 0 0 0 -2.6212 3.6998 0.0478 C 0 0 0 0 0 0 -3.7561 3.0967 0.0536 N 0 0 0 0 0 0 -4.8552 3.8437 0.0695 N 0 0 0 0 0 0 -6.1298 3.3181 0.0772 C 0 0 0 0 0 0 -7.1718 4.0866 0.0928 N 0 0 0 0 0 0 -5.3507 1.4059 0.0551 H 0 0 0 0 0 0 -8.4367 3.4688 0.0998 C 0 0 0 0 0 0 -9.4878 4.1046 0.1144 O 0 0 0 0 0 0 -8.4980 1.9611 0.0886 C 0 0 0 0 0 0 -7.4008 1.2642 0.0730 N 0 0 0 0 0 0 -6.2225 1.9236 0.0672 N 0 0 0 0 0 0 3.7367 2.6643 -0.9076 H 0 0 0 0 0 0 3.7524 2.6499 0.8729 H 0 0 0 0 0 0 4.5671 1.3820 -0.0349 H 0 0 0 0 0 0 1.9693 3.9376 0.0086 H 0 0 0 0 0 0 -0.2641 4.8945 0.0363 H 0 0 0 0 0 0 0.3220 -0.0228 -0.0086 H 0 0 0 0 0 0 -3.1066 -1.1100 0.0129 H 0 0 0 0 0 0 -1.6043 -0.9718 -0.8904 H 0 0 0 0 0 0 -1.5884 -0.9865 0.8914 H 0 0 0 0 0 0 -2.5952 4.7910 0.0561 H 0 0 0 0 0 0 -4.7884 4.8519 0.0767 H 0 0 0 0 0 0 -9.4708 1.4697 0.0938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03902035 > 36.6249 > 0.000132184 > 1 > ZINC03902035-745 $$$$ ZINC03902035 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.6901 2.0292 -0.0220 C 0 0 0 0 0 0 2.5170 1.2285 -0.0182 O 0 0 0 0 0 0 1.2942 1.8628 -0.0021 C 0 0 0 0 0 0 1.1253 3.2648 0.0107 C 0 0 0 0 0 0 -0.1666 3.8185 0.0267 C 0 0 0 0 0 0 -1.3170 2.9987 0.0304 C 0 0 0 0 0 0 -1.1621 1.5812 0.0176 C 0 0 0 0 0 0 0.1513 1.0421 0.0015 C 0 0 0 0 0 0 -2.2862 0.7745 0.0211 O 0 0 0 0 0 0 -2.1246 -0.6371 0.0081 C 0 0 0 0 0 0 -2.6212 3.6998 0.0478 C 0 0 0 0 0 0 -3.7561 3.0967 0.0536 N 0 0 0 0 0 0 -4.8552 3.8437 0.0695 N 0 0 0 0 0 0 -6.1298 3.3181 0.0772 C 0 0 0 0 0 0 -7.1718 4.0866 0.0928 N 0 0 0 0 0 0 -5.3507 1.4059 0.0551 H 0 0 0 0 0 0 -8.4367 3.4688 0.0998 C 0 0 0 0 0 0 -9.4878 4.1046 0.1144 O 0 0 0 0 0 0 -8.4980 1.9611 0.0886 C 0 0 0 0 0 0 -7.4008 1.2642 0.0730 N 0 0 0 0 0 0 -6.2225 1.9236 0.0672 N 0 0 0 0 0 0 3.7367 2.6643 -0.9076 H 0 0 0 0 0 0 3.7524 2.6499 0.8729 H 0 0 0 0 0 0 4.5671 1.3820 -0.0349 H 0 0 0 0 0 0 1.9693 3.9376 0.0086 H 0 0 0 0 0 0 -0.2641 4.8945 0.0363 H 0 0 0 0 0 0 0.3220 -0.0228 -0.0086 H 0 0 0 0 0 0 -3.1066 -1.1100 0.0129 H 0 0 0 0 0 0 -1.6043 -0.9718 -0.8904 H 0 0 0 0 0 0 -1.5884 -0.9865 0.8914 H 0 0 0 0 0 0 -2.5952 4.7910 0.0561 H 0 0 0 0 0 0 -4.7884 4.8519 0.0767 H 0 0 0 0 0 0 -9.4708 1.4697 0.0938 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03902035 > 36.6249 > 0.000132184 > 1 > ZINC03902035-746 $$$$ ZINC03902035 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.7138 2.2005 -0.0201 C 0 0 0 0 0 0 2.5883 1.3346 -0.0177 O 0 0 0 0 0 0 1.3315 1.8991 -0.0022 C 0 0 0 0 0 0 1.0842 3.2895 0.0116 C 0 0 0 0 0 0 -0.2368 3.7702 0.0271 C 0 0 0 0 0 0 -1.3407 2.8883 0.0292 C 0 0 0 0 0 0 -1.1050 1.4828 0.0153 C 0 0 0 0 0 0 0.2357 1.0164 -0.0001 C 0 0 0 0 0 0 -2.1815 0.6174 0.0172 O 0 0 0 0 0 0 -1.9520 -0.7830 0.0049 C 0 0 0 0 0 0 -2.6815 3.5193 0.0461 C 0 0 0 0 0 0 -3.7911 2.8703 0.0519 N 0 0 0 0 0 0 -4.9145 3.5832 0.0674 N 0 0 0 0 0 0 -6.1925 3.0716 0.0757 C 0 0 0 0 0 0 -7.1498 3.9977 0.0909 N 0 0 0 0 0 0 -10.2872 3.9964 0.1198 H 0 0 0 0 0 0 -8.4098 3.5233 0.0993 C 0 0 0 0 0 0 -9.4422 4.4164 0.1150 O 0 0 0 0 0 0 -8.6545 2.1334 0.0919 C 0 0 0 0 0 0 -7.6233 1.2584 0.0764 N 0 0 0 0 0 0 -6.3696 1.7391 0.0681 N 0 0 0 0 0 0 3.7247 2.8380 -0.9052 H 0 0 0 0 0 0 3.7399 2.8230 0.8753 H 0 0 0 0 0 0 4.6261 1.6042 -0.0329 H 0 0 0 0 0 0 1.8887 4.0088 0.0107 H 0 0 0 0 0 0 -0.3956 4.8386 0.0374 H 0 0 0 0 0 0 0.4615 -0.0380 -0.0110 H 0 0 0 0 0 0 -2.9114 -1.3002 0.0093 H 0 0 0 0 0 0 -1.4159 -1.0923 -0.8932 H 0 0 0 0 0 0 -1.4007 -1.1054 0.8891 H 0 0 0 0 0 0 -2.7051 4.6104 0.0541 H 0 0 0 0 0 0 -4.9014 4.5889 0.0742 H 0 0 0 0 0 0 -9.6540 1.7242 0.0983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03902035 > 21.6749 > 0.00014296 > 1 > ZINC03902035-747 $$$$ ZINC03902036 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -10.0800 1.4725 0.5462 C 0 0 0 0 0 0 -8.6549 1.9498 0.3743 C 0 0 0 0 0 0 -8.4595 3.3956 -0.0292 C 0 0 0 0 0 0 -9.3917 4.1775 -0.2178 O 0 0 0 0 0 0 -7.1700 3.7544 -0.1644 N 0 0 0 0 0 0 -7.0200 4.7077 -0.4355 H 0 0 0 0 0 0 -6.0952 2.8850 0.0438 C 0 0 0 0 0 0 -6.2767 1.6393 0.3916 N 0 0 0 0 0 0 -7.6667 1.1567 0.5647 N 0 0 0 0 0 0 -4.8662 3.4985 -0.1582 N 0 0 0 0 0 0 -3.7185 2.8410 -0.0527 N 0 0 0 0 0 0 -2.6303 3.5023 -0.2316 C 0 0 0 0 0 0 -1.2803 2.9020 -0.1524 C 0 0 0 0 0 0 -0.2031 3.7919 0.0533 C 0 0 0 0 0 0 1.1191 3.3245 0.1573 C 0 0 0 0 0 0 1.3929 1.9426 0.0500 C 0 0 0 0 0 0 0.3229 1.0542 -0.1656 C 0 0 0 0 0 0 -1.0172 1.5080 -0.2711 C 0 0 0 0 0 0 -2.0649 0.6438 -0.5186 O 0 0 0 0 0 0 -1.8615 -0.7508 -0.3488 C 0 0 0 0 0 0 2.6531 1.3924 0.1365 O 0 0 0 0 0 0 3.7521 2.2617 0.3673 C 0 0 0 0 0 0 -10.6287 1.5875 -0.3884 H 0 0 0 0 0 0 -10.1033 0.4220 0.8360 H 0 0 0 0 0 0 -10.5804 2.0573 1.3178 H 0 0 0 0 0 0 -4.8191 4.4715 -0.4073 H 0 0 0 0 0 0 -2.6790 4.5726 -0.4376 H 0 0 0 0 0 0 -0.3845 4.8528 0.1449 H 0 0 0 0 0 0 1.9044 4.0466 0.3203 H 0 0 0 0 0 0 0.5661 0.0076 -0.2590 H 0 0 0 0 0 0 -1.4497 -0.9803 0.6349 H 0 0 0 0 0 0 -2.8204 -1.2627 -0.4312 H 0 0 0 0 0 0 -1.2061 -1.1542 -1.1214 H 0 0 0 0 0 0 4.6696 1.6755 0.4179 H 0 0 0 0 0 0 3.8667 2.9832 -0.4427 H 0 0 0 0 0 0 3.6483 2.7931 1.3143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902036 > 39.5701 > 0.000142282 > 1 > ZINC03902036-748 $$$$ ZINC03902036 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -9.7953 1.1552 0.1112 C 0 0 0 0 0 0 -8.4693 1.8570 0.0942 C 0 0 0 0 0 0 -8.4219 3.3731 0.0830 C 0 0 0 0 0 0 -9.4767 4.0052 0.0880 O 0 0 0 0 0 0 -7.1652 4.0037 0.0671 N 0 0 0 0 0 0 -5.3134 1.3456 0.0693 H 0 0 0 0 0 0 -6.1155 3.2472 0.0630 C 0 0 0 0 0 0 -6.1909 1.8530 0.0736 N 0 0 0 0 0 0 -7.3592 1.1802 0.0890 N 0 0 0 0 0 0 -4.8472 3.7879 0.0477 N 0 0 0 0 0 0 -3.7389 3.0545 0.0429 N 0 0 0 0 0 0 -2.6117 3.6718 0.0283 C 0 0 0 0 0 0 -1.2987 2.9870 0.0213 C 0 0 0 0 0 0 -0.1588 3.8211 0.0051 C 0 0 0 0 0 0 1.1401 3.2836 -0.0029 C 0 0 0 0 0 0 1.3266 1.8838 0.0054 C 0 0 0 0 0 0 0.1941 1.0489 0.0216 C 0 0 0 0 0 0 -1.1260 1.5716 0.0298 C 0 0 0 0 0 0 -2.2397 0.7509 0.0457 O 0 0 0 0 0 0 -2.0605 -0.6585 0.0541 C 0 0 0 0 0 0 2.5573 1.2648 -0.0013 O 0 0 0 0 0 0 3.7202 2.0802 -0.0177 C 0 0 0 0 0 0 -10.3810 1.4295 -0.7662 H 0 0 0 0 0 0 -9.6761 0.0722 0.1178 H 0 0 0 0 0 0 -10.3651 1.4420 0.9950 H 0 0 0 0 0 0 -4.7933 4.7969 0.0401 H 0 0 0 0 0 0 -2.5995 4.7632 0.0205 H 0 0 0 0 0 0 -0.2699 4.8958 -0.0016 H 0 0 0 0 0 0 1.9755 3.9669 -0.0153 H 0 0 0 0 0 0 0.3783 -0.0138 0.0275 H 0 0 0 0 0 0 -1.5199 -0.9877 0.9426 H 0 0 0 0 0 0 -3.0365 -1.1436 0.0664 H 0 0 0 0 0 0 -1.5361 -1.0004 -0.8392 H 0 0 0 0 0 0 4.6053 1.4440 -0.0211 H 0 0 0 0 0 0 3.7586 2.7024 -0.9128 H 0 0 0 0 0 0 3.7747 2.7151 0.8677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902036 > 27.5488 > 7.21374e-05 > 1 > ZINC03902036-749 $$$$ ZINC03902036 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -9.9708 1.3643 0.3895 C 0 0 0 0 0 0 -8.5896 1.9719 0.2580 C 0 0 0 0 0 0 -8.3833 3.3476 0.0099 C 0 0 0 0 0 0 -9.4343 4.2081 -0.1249 O 0 0 0 0 0 0 -7.1366 3.8400 -0.0989 N 0 0 0 0 0 0 -10.2671 3.7758 -0.0378 H 0 0 0 0 0 0 -6.1564 2.9492 0.0415 C 0 0 0 0 0 0 -6.2977 1.6341 0.2792 N 0 0 0 0 0 0 -7.5369 1.1327 0.3897 N 0 0 0 0 0 0 -4.8920 3.4826 -0.0730 N 0 0 0 0 0 0 -3.7505 2.8020 -0.0069 N 0 0 0 0 0 0 -2.6595 3.4685 -0.1405 C 0 0 0 0 0 0 -1.3062 2.8690 -0.0926 C 0 0 0 0 0 0 -0.2255 3.7710 0.0249 C 0 0 0 0 0 0 1.1031 3.3156 0.0887 C 0 0 0 0 0 0 1.3810 1.9319 0.0312 C 0 0 0 0 0 0 0.3079 1.0300 -0.0930 C 0 0 0 0 0 0 -1.0396 1.4712 -0.1577 C 0 0 0 0 0 0 -2.0922 0.5894 -0.3042 O 0 0 0 0 0 0 -1.8522 -0.8041 -0.1838 C 0 0 0 0 0 0 2.6475 1.3919 0.0848 O 0 0 0 0 0 0 3.7502 2.2771 0.2162 C 0 0 0 0 0 0 -10.5384 1.5115 -0.5292 H 0 0 0 0 0 0 -9.9104 0.2920 0.5806 H 0 0 0 0 0 0 -10.5098 1.8243 1.2177 H 0 0 0 0 0 0 -4.9073 4.4731 -0.2462 H 0 0 0 0 0 0 -2.7090 4.5487 -0.2874 H 0 0 0 0 0 0 -0.4097 4.8343 0.0749 H 0 0 0 0 0 0 1.8895 4.0487 0.1821 H 0 0 0 0 0 0 0.5557 -0.0182 -0.1450 H 0 0 0 0 0 0 -1.3809 -1.0492 0.7690 H 0 0 0 0 0 0 -2.8041 -1.3335 -0.2253 H 0 0 0 0 0 0 -1.2344 -1.1740 -1.0028 H 0 0 0 0 0 0 4.6735 1.6988 0.2483 H 0 0 0 0 0 0 3.8178 2.9585 -0.6329 H 0 0 0 0 0 0 3.6906 2.8539 1.1402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902036 > 9.37326 > 0.000176051 > 1 > ZINC03902036-750 $$$$ ZINC03902036 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -9.7953 1.1552 0.1112 C 0 0 0 0 0 0 -8.4693 1.8570 0.0942 C 0 0 0 0 0 0 -8.4219 3.3731 0.0830 C 0 0 0 0 0 0 -9.4767 4.0052 0.0880 O 0 0 0 0 0 0 -7.1652 4.0037 0.0671 N 0 0 0 0 0 0 -5.3134 1.3456 0.0693 H 0 0 0 0 0 0 -6.1155 3.2472 0.0630 C 0 0 0 0 0 0 -6.1909 1.8530 0.0736 N 0 0 0 0 0 0 -7.3592 1.1802 0.0890 N 0 0 0 0 0 0 -4.8472 3.7879 0.0477 N 0 0 0 0 0 0 -3.7389 3.0545 0.0429 N 0 0 0 0 0 0 -2.6117 3.6718 0.0283 C 0 0 0 0 0 0 -1.2987 2.9870 0.0213 C 0 0 0 0 0 0 -0.1588 3.8211 0.0051 C 0 0 0 0 0 0 1.1401 3.2836 -0.0029 C 0 0 0 0 0 0 1.3266 1.8838 0.0054 C 0 0 0 0 0 0 0.1941 1.0489 0.0216 C 0 0 0 0 0 0 -1.1260 1.5716 0.0298 C 0 0 0 0 0 0 -2.2397 0.7509 0.0457 O 0 0 0 0 0 0 -2.0605 -0.6585 0.0541 C 0 0 0 0 0 0 2.5573 1.2648 -0.0013 O 0 0 0 0 0 0 3.7202 2.0802 -0.0177 C 0 0 0 0 0 0 -10.3810 1.4295 -0.7662 H 0 0 0 0 0 0 -9.6761 0.0722 0.1178 H 0 0 0 0 0 0 -10.3651 1.4420 0.9950 H 0 0 0 0 0 0 -4.7933 4.7969 0.0401 H 0 0 0 0 0 0 -2.5995 4.7632 0.0205 H 0 0 0 0 0 0 -0.2699 4.8958 -0.0016 H 0 0 0 0 0 0 1.9755 3.9669 -0.0153 H 0 0 0 0 0 0 0.3783 -0.0138 0.0275 H 0 0 0 0 0 0 -1.5199 -0.9877 0.9426 H 0 0 0 0 0 0 -3.0365 -1.1436 0.0664 H 0 0 0 0 0 0 -1.5361 -1.0004 -0.8392 H 0 0 0 0 0 0 4.6053 1.4440 -0.0211 H 0 0 0 0 0 0 3.7586 2.7024 -0.9128 H 0 0 0 0 0 0 3.7747 2.7151 0.8677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902036 > 27.5488 > 7.21374e-05 > 1 > ZINC03902036-751 $$$$ ZINC03902040 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.0296 1.5932 0.0696 C 0 0 0 0 0 0 -0.0186 0.0638 0.0769 C 0 0 0 0 0 0 0.6822 -0.3820 -1.0746 O 0 0 0 0 0 0 0.8165 -1.7412 -1.2740 C 0 0 0 0 0 0 0.3029 -2.7391 -0.4085 C 0 0 0 0 0 0 0.4907 -4.1101 -0.6963 C 0 0 0 0 0 0 1.1996 -4.4822 -1.8621 C 0 0 0 0 0 0 1.7123 -3.4971 -2.7262 C 0 0 0 0 0 0 1.5184 -2.1376 -2.4280 C 0 0 0 0 0 0 2.0081 -1.1740 -3.2537 O 0 0 0 0 0 0 -0.0567 -5.1191 0.2256 C 0 0 0 0 0 0 0.0823 -6.3798 0.0165 N 0 0 0 0 0 0 -0.4448 -7.2157 0.9019 N 0 0 0 0 0 0 -0.3492 -8.5942 0.7666 C 0 0 0 0 0 0 -0.9733 -9.2841 1.8099 N 0 0 0 0 0 0 -1.4296 -8.7947 2.5563 H 0 0 0 0 0 0 -1.0142 -10.6259 1.8998 C 0 0 0 0 0 0 -1.5696 -11.2141 2.8277 O 0 0 0 0 0 0 -0.3178 -11.3388 0.7602 C 0 0 0 0 0 0 0.2528 -10.7011 -0.1939 N 0 0 0 0 0 0 0.2485 -9.2200 -0.2113 N 0 0 0 0 0 0 -0.3222 -12.8512 0.7924 C 0 0 0 0 0 0 0.9852 1.9914 0.0886 H 0 0 0 0 0 0 -0.5233 1.9763 -0.8237 H 0 0 0 0 0 0 -0.5590 1.9845 0.9385 H 0 0 0 0 0 0 0.4705 -0.2950 0.9839 H 0 0 0 0 0 0 -1.0437 -0.3102 0.0681 H 0 0 0 0 0 0 -0.2393 -2.4680 0.4836 H 0 0 0 0 0 0 1.3555 -5.5250 -2.1028 H 0 0 0 0 0 0 2.2534 -3.7841 -3.6161 H 0 0 0 0 0 0 1.7828 -0.3261 -2.8952 H 0 0 0 0 0 0 -0.5930 -4.7621 1.1063 H 0 0 0 0 0 0 -0.9255 -6.8157 1.6901 H 0 0 0 0 0 0 -1.3466 -13.2231 0.7818 H 0 0 0 0 0 0 0.2042 -13.2576 -0.0712 H 0 0 0 0 0 0 0.1682 -13.2080 1.6980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902040 > 15.5648 > 0.000101883 > 1 > ZINC03902040-752 $$$$ ZINC03902040 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0212 1.5950 -0.0157 C 0 0 0 0 0 0 0.0098 0.0662 0.0287 C 0 0 0 0 0 0 0.7058 -0.4179 -1.1104 O 0 0 0 0 0 0 0.8204 -1.7831 -1.2766 C 0 0 0 0 0 0 0.2913 -2.7524 -0.3882 C 0 0 0 0 0 0 0.4594 -4.1326 -0.6422 C 0 0 0 0 0 0 1.1644 -4.5431 -1.7975 C 0 0 0 0 0 0 1.6925 -3.5865 -2.6840 C 0 0 0 0 0 0 1.5180 -2.2176 -2.4192 C 0 0 0 0 0 0 2.0234 -1.2830 -3.2679 O 0 0 0 0 0 0 -0.1052 -5.1082 0.3048 C 0 0 0 0 0 0 0.0100 -6.3785 0.1362 N 0 0 0 0 0 0 -0.5438 -7.1569 1.0621 N 0 0 0 0 0 0 -0.5157 -8.5356 1.0389 C 0 0 0 0 0 0 -1.0785 -9.2243 1.9781 N 0 0 0 0 0 0 0.5566 -8.5162 -0.7291 H 0 0 0 0 0 0 -1.0108 -10.6260 1.8899 C 0 0 0 0 0 0 -1.5151 -11.3646 2.7335 O 0 0 0 0 0 0 -0.2871 -11.2400 0.7072 C 0 0 0 0 0 0 0.2487 -10.4651 -0.1889 N 0 0 0 0 0 0 0.1440 -9.1292 -0.0387 N 0 0 0 0 0 0 -0.1971 -12.7325 0.5840 C 0 0 0 0 0 0 1.0415 1.9789 -0.0043 H 0 0 0 0 0 0 -0.4658 1.9636 -0.9188 H 0 0 0 0 0 0 -0.5037 2.0147 0.8426 H 0 0 0 0 0 0 0.4922 -0.2774 0.9452 H 0 0 0 0 0 0 -1.0207 -0.2927 0.0274 H 0 0 0 0 0 0 -0.2483 -2.4513 0.4962 H 0 0 0 0 0 0 1.3071 -5.5915 -2.0150 H 0 0 0 0 0 0 2.2311 -3.9002 -3.5665 H 0 0 0 0 0 0 1.8111 -0.4220 -2.9324 H 0 0 0 0 0 0 -0.6365 -4.7153 1.1741 H 0 0 0 0 0 0 -1.0261 -6.7462 1.8502 H 0 0 0 0 0 0 -1.1942 -13.1703 0.5370 H 0 0 0 0 0 0 0.3488 -13.0293 -0.3111 H 0 0 0 0 0 0 0.3115 -13.1550 1.4505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902040 > 6.29642 > 4.7105e-05 > 1 > ZINC03902040-753 $$$$ ZINC03902040 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.0212 1.5950 -0.0157 C 0 0 0 0 0 0 0.0098 0.0662 0.0287 C 0 0 0 0 0 0 0.7058 -0.4179 -1.1104 O 0 0 0 0 0 0 0.8204 -1.7831 -1.2766 C 0 0 0 0 0 0 0.2913 -2.7524 -0.3882 C 0 0 0 0 0 0 0.4594 -4.1326 -0.6422 C 0 0 0 0 0 0 1.1644 -4.5431 -1.7975 C 0 0 0 0 0 0 1.6925 -3.5865 -2.6840 C 0 0 0 0 0 0 1.5180 -2.2176 -2.4192 C 0 0 0 0 0 0 2.0234 -1.2830 -3.2679 O 0 0 0 0 0 0 -0.1052 -5.1082 0.3048 C 0 0 0 0 0 0 0.0100 -6.3785 0.1362 N 0 0 0 0 0 0 -0.5438 -7.1569 1.0621 N 0 0 0 0 0 0 -0.5157 -8.5356 1.0389 C 0 0 0 0 0 0 -1.0785 -9.2243 1.9781 N 0 0 0 0 0 0 0.5566 -8.5162 -0.7291 H 0 0 0 0 0 0 -1.0108 -10.6260 1.8899 C 0 0 0 0 0 0 -1.5151 -11.3646 2.7335 O 0 0 0 0 0 0 -0.2871 -11.2400 0.7072 C 0 0 0 0 0 0 0.2487 -10.4651 -0.1889 N 0 0 0 0 0 0 0.1440 -9.1292 -0.0387 N 0 0 0 0 0 0 -0.1971 -12.7325 0.5840 C 0 0 0 0 0 0 1.0415 1.9789 -0.0043 H 0 0 0 0 0 0 -0.4658 1.9636 -0.9188 H 0 0 0 0 0 0 -0.5037 2.0147 0.8426 H 0 0 0 0 0 0 0.4922 -0.2774 0.9452 H 0 0 0 0 0 0 -1.0207 -0.2927 0.0274 H 0 0 0 0 0 0 -0.2483 -2.4513 0.4962 H 0 0 0 0 0 0 1.3071 -5.5915 -2.0150 H 0 0 0 0 0 0 2.2311 -3.9002 -3.5665 H 0 0 0 0 0 0 1.8111 -0.4220 -2.9324 H 0 0 0 0 0 0 -0.6365 -4.7153 1.1741 H 0 0 0 0 0 0 -1.0261 -6.7462 1.8502 H 0 0 0 0 0 0 -1.1942 -13.1703 0.5370 H 0 0 0 0 0 0 0.3488 -13.0293 -0.3111 H 0 0 0 0 0 0 0.3115 -13.1550 1.4505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902040 > 6.29642 > 4.7105e-05 > 1 > ZINC03902040-754 $$$$ ZINC03902040 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.0305 1.5595 0.0769 C 0 0 0 0 0 0 -0.0147 0.0301 0.0768 C 0 0 0 0 0 0 0.6854 -0.4082 -1.0781 O 0 0 0 0 0 0 0.8227 -1.7664 -1.2828 C 0 0 0 0 0 0 0.3133 -2.7686 -0.4199 C 0 0 0 0 0 0 0.5038 -4.1379 -0.7128 C 0 0 0 0 0 0 1.2113 -4.5043 -1.8811 C 0 0 0 0 0 0 1.7202 -3.5151 -2.7429 C 0 0 0 0 0 0 1.5235 -2.1571 -2.4395 C 0 0 0 0 0 0 2.0091 -1.1888 -3.2622 O 0 0 0 0 0 0 -0.0399 -5.1506 0.2072 C 0 0 0 0 0 0 0.1003 -6.4105 -0.0039 N 0 0 0 0 0 0 -0.4299 -7.2402 0.8903 N 0 0 0 0 0 0 -0.3845 -8.6158 0.8385 C 0 0 0 0 0 0 -0.9918 -9.2207 1.8571 N 0 0 0 0 0 0 -1.4959 -12.1824 2.7446 H 0 0 0 0 0 0 -0.9615 -10.5652 1.8297 C 0 0 0 0 0 0 -1.5661 -11.2479 2.8452 O 0 0 0 0 0 0 -0.3168 -11.2442 0.7711 C 0 0 0 0 0 0 0.2776 -10.5516 -0.2275 N 0 0 0 0 0 0 0.2415 -9.2114 -0.1905 N 0 0 0 0 0 0 -0.2524 -12.7554 0.6900 C 0 0 0 0 0 0 0.9830 1.9607 0.0960 H 0 0 0 0 0 0 -0.5273 1.9452 -0.8137 H 0 0 0 0 0 0 -0.5596 1.9445 0.9487 H 0 0 0 0 0 0 0.4771 -0.3315 0.9812 H 0 0 0 0 0 0 -1.0386 -0.3472 0.0682 H 0 0 0 0 0 0 -0.2283 -2.5040 0.4747 H 0 0 0 0 0 0 1.3682 -5.5464 -2.1236 H 0 0 0 0 0 0 2.2603 -3.7978 -3.6346 H 0 0 0 0 0 0 1.7806 -0.3445 -2.8973 H 0 0 0 0 0 0 -0.5753 -4.7964 1.0900 H 0 0 0 0 0 0 -0.9216 -6.9030 1.7010 H 0 0 0 0 0 0 -1.2570 -13.1757 0.6451 H 0 0 0 0 0 0 0.2879 -13.0772 -0.2014 H 0 0 0 0 0 0 0.2633 -13.1600 1.5608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03902040 > -15.3413 > 0.000131452 > 1 > ZINC03902040-755 $$$$ ZINC03909387 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -5.0558 -0.4105 0.0963 C 0 0 0 0 0 0 -3.6676 -1.0149 0.0745 C 0 0 0 0 0 0 -3.4708 -2.3539 0.0667 C 0 0 0 0 0 0 -2.1148 -2.8950 0.0456 C 0 0 0 0 0 0 -1.8401 -4.0920 0.0372 O 0 0 0 0 0 0 -1.1350 -1.9690 0.0353 N 0 0 0 0 0 0 -0.2020 -2.3401 0.0208 H 0 0 0 0 0 0 -1.3710 -0.5925 0.0438 C 0 0 0 0 0 0 -2.5822 -0.1312 0.0625 N 0 0 0 0 0 0 -0.2125 0.1730 0.0304 N 0 0 0 0 0 0 -0.2525 1.4978 0.0359 N 0 0 0 0 0 0 0.8622 2.1382 0.0227 C 0 0 0 0 0 0 0.9448 3.6157 0.0271 C 0 0 0 0 0 0 2.2388 4.1807 0.0110 C 0 0 0 0 0 0 2.4161 5.5750 0.0138 C 0 0 0 0 0 0 1.2986 6.4266 0.0327 C 0 0 0 0 0 0 -0.0119 5.8905 0.0491 C 0 0 0 0 0 0 -0.1846 4.4854 0.0462 C 0 0 0 0 0 0 -1.4661 4.0031 0.0624 O 0 0 0 0 0 0 -1.1514 6.6695 0.0681 O 0 0 0 0 0 0 -1.0118 8.0814 0.0714 C 0 0 0 0 0 0 -5.5960 -0.7299 0.9877 H 0 0 0 0 0 0 -5.0099 0.6794 0.0998 H 0 0 0 0 0 0 -5.6208 -0.7231 -0.7821 H 0 0 0 0 0 0 -4.3101 -3.0331 0.0759 H 0 0 0 0 0 0 0.6916 -0.2721 0.0160 H 0 0 0 0 0 0 1.8037 1.5867 0.0074 H 0 0 0 0 0 0 3.1136 3.5467 -0.0037 H 0 0 0 0 0 0 3.4119 5.9944 0.0014 H 0 0 0 0 0 0 1.4728 7.4914 0.0343 H 0 0 0 0 0 0 -1.4912 3.0519 0.0592 H 0 0 0 0 0 0 -2.0011 8.5385 0.0870 H 0 0 0 0 0 0 -0.4755 8.4272 0.9561 H 0 0 0 0 0 0 -0.5006 8.4339 -0.8253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03909387 > -0.438935 > 0.000104411 > 1 > ZINC03909387-756 $$$$ ZINC03912408 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.1663 2.3498 -1.5204 C 0 0 0 0 0 0 3.6432 2.2035 -0.0841 C 0 0 0 0 0 0 2.3279 1.4323 -0.0167 C 0 0 0 0 0 0 1.0960 2.0279 -0.0246 C 0 0 0 0 0 0 -0.1023 1.3109 0.0432 N 0 0 0 0 0 0 0.0150 -0.0670 0.0972 N 0 3 0 0 0 0 -1.0269 -0.9918 0.1446 C 0 0 0 0 0 0 -0.5371 -2.2286 0.1778 N 0 0 0 0 0 0 0.7962 -2.0809 0.1234 N 0 0 0 0 0 0 1.1323 -0.7734 0.1168 C 0 0 0 0 0 0 2.4390 -0.0619 0.0903 C 0 0 0 0 0 0 3.4948 -0.6865 0.1846 O 0 0 0 0 0 0 1.6643 -3.2689 -0.0161 C 0 0 0 0 0 0 2.2478 -3.3718 -1.4354 C 0 0 0 0 0 0 2.0662 -2.4524 -2.2403 O 0 0 0 0 0 0 2.9417 -4.4750 -1.7396 N 0 0 0 0 0 0 3.4785 -4.6379 -3.0149 N 0 0 0 0 0 0 0.9033 3.5318 -0.1251 C 0 0 0 0 0 0 4.3684 1.3782 -1.9738 H 0 0 0 0 0 0 3.4556 2.8775 -2.1572 H 0 0 0 0 0 0 5.0998 2.9143 -1.5355 H 0 0 0 0 0 0 3.5197 3.1937 0.3545 H 0 0 0 0 0 0 4.3983 1.7133 0.5336 H 0 0 0 0 0 0 -2.0812 -0.7538 0.1494 H 0 0 0 0 0 0 -1.0212 1.7336 0.0076 H 0 0 0 0 0 0 2.4729 -3.1978 0.7131 H 0 0 0 0 0 0 1.0845 -4.1649 0.2135 H 0 0 0 0 0 0 3.0718 -5.2206 -1.0690 H 0 0 0 0 0 0 3.0133 -3.9792 -3.6411 H 0 0 0 0 0 0 4.4686 -4.3974 -3.0016 H 0 0 0 0 0 0 1.3184 4.0317 0.7518 H 0 0 0 0 0 0 1.4146 3.9256 -1.0055 H 0 0 0 0 0 0 -0.1463 3.8195 -0.2012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 10 2 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 1 6 1 M END > ZINC03912408 > 44.9938 > 4.35009e-05 > 1 > ZINC03912408-757 $$$$ ZINC03912410 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 4.9060 4.6388 -2.4373 C 0 0 0 0 0 0 4.4196 3.3512 -1.9299 N 0 0 0 0 0 0 3.5557 2.6126 -2.8582 C 0 0 0 0 0 0 4.0948 3.2122 -0.2372 S 0 0 0 0 0 0 5.1502 3.9504 0.4719 O 0 0 0 0 0 0 3.8474 1.7911 0.0471 O 0 0 0 0 0 0 2.5546 4.1073 -0.0499 C 0 0 0 0 0 0 2.5748 5.4931 0.1860 C 0 0 0 0 0 0 1.3581 6.1884 0.3259 C 0 0 0 0 0 0 0.1259 5.5031 0.2310 C 0 0 0 0 0 0 0.1047 4.1002 -0.0047 C 0 0 0 0 0 0 1.3341 3.4139 -0.1343 C 0 0 0 0 0 0 -1.1690 3.3494 -0.0972 C 0 0 0 0 0 0 -1.5778 2.4517 -1.0218 C 0 0 0 0 0 0 -0.8402 2.1006 -2.2250 C 0 0 0 0 0 0 0.0556 2.7426 -2.7591 O 0 0 0 0 0 0 -1.2595 0.9623 -2.7599 N 0 0 0 0 0 0 -1.1032 6.2757 0.3749 C 0 0 0 0 0 0 -2.0775 6.8889 0.4910 N 0 0 0 0 0 0 5.7071 5.0182 -1.8015 H 0 0 0 0 0 0 5.3044 4.5309 -3.4463 H 0 0 0 0 0 0 4.0996 5.3722 -2.4535 H 0 0 0 0 0 0 2.6091 3.1353 -2.9937 H 0 0 0 0 0 0 4.0371 2.5028 -3.8299 H 0 0 0 0 0 0 3.3451 1.6140 -2.4736 H 0 0 0 0 0 0 3.5218 6.0088 0.2584 H 0 0 0 0 0 0 1.3729 7.2544 0.5058 H 0 0 0 0 0 0 1.3545 2.3480 -0.3084 H 0 0 0 0 0 0 -1.8508 3.5272 0.7225 H 0 0 0 0 0 0 -2.5404 1.9905 -0.8557 H 0 0 0 0 0 0 -0.8090 0.6527 -3.6064 H 0 0 0 0 0 0 -1.9916 0.4225 -2.3299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 3 0 0 0 M END > ZINC03912410 > -25.459 > 9.75856e-05 > 1 > ZINC03912410-758 $$$$ ZINC03912486 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 3.8750 0.2437 1.4869 C 0 0 0 0 0 0 2.6117 0.4746 0.8819 O 0 0 0 0 0 0 2.6706 0.9356 -0.4323 C 0 0 0 0 0 0 1.7017 2.1149 -0.5310 C 0 0 0 0 0 0 0.3595 1.6756 -0.1962 N 0 0 0 0 0 0 -0.7858 2.3751 -0.2762 C 0 0 0 0 0 0 -2.0563 1.8302 0.0372 C 0 0 0 0 0 0 -3.1350 2.7369 -0.0966 C 0 0 0 0 0 0 -2.9702 4.0074 -0.4828 N 0 0 0 0 0 0 -1.7297 4.3990 -0.7434 C 0 0 0 0 0 0 -0.6359 3.6574 -0.6566 N 0 0 0 0 0 0 -4.4210 2.4331 0.1266 N 0 0 0 0 0 0 -2.2406 0.4281 0.4763 N 0 3 0 0 0 0 -3.1158 0.1869 1.3039 O 0 0 0 0 0 0 -1.5150 -0.4394 -0.0005 O 0 5 0 0 0 0 2.2226 -0.0243 -1.3346 O 0 0 0 0 0 0 3.0361 -1.1811 -1.4296 C 0 0 0 0 0 0 3.7296 -0.1439 2.4952 H 0 0 0 0 0 0 4.4668 -0.4836 0.9309 H 0 0 0 0 0 0 4.4452 1.1703 1.5649 H 0 0 0 0 0 0 3.6759 1.2634 -0.7122 H 0 0 0 0 0 0 1.7256 2.5136 -1.5461 H 0 0 0 0 0 0 2.0207 2.9036 0.1512 H 0 0 0 0 0 0 0.3071 0.6733 -0.0390 H 0 0 0 0 0 0 -1.5983 5.4252 -1.0521 H 0 0 0 0 0 0 -5.0821 3.1927 0.1713 H 0 0 0 0 0 0 -4.6437 1.6032 0.6618 H 0 0 0 0 0 0 4.0671 -0.9267 -1.6782 H 0 0 0 0 0 0 3.0247 -1.7497 -0.4994 H 0 0 0 0 0 0 2.6516 -1.8305 -2.2160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03912486 > -78.3567 > 5.90179e-05 > 1 > ZINC03912486-759 $$$$ ZINC03912487 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 3.1604 -0.8199 3.0103 C 0 0 0 0 0 0 3.5929 -0.1542 1.7035 C 0 0 0 0 0 0 2.4270 0.2538 1.0052 O 0 0 0 0 0 0 2.6622 0.8264 -0.2442 C 0 0 0 0 0 0 1.8248 2.1041 -0.3074 C 0 0 0 0 0 0 0.4203 1.7719 -0.1555 N 0 0 0 0 0 0 -0.6434 2.5824 -0.2908 C 0 0 0 0 0 0 -1.9837 2.1333 -0.1858 C 0 0 0 0 0 0 -2.9584 3.1475 -0.3429 C 0 0 0 0 0 0 -2.6421 4.4280 -0.5679 N 0 0 0 0 0 0 -1.3506 4.7228 -0.6413 C 0 0 0 0 0 0 -0.3413 3.8754 -0.5110 N 0 0 0 0 0 0 -4.2828 2.9472 -0.3021 N 0 0 0 0 0 0 -2.3364 0.7189 0.0739 N 0 3 0 0 0 0 -3.3218 0.4823 0.7682 O 0 0 0 0 0 0 -1.6347 -0.1628 -0.4127 O 0 5 0 0 0 0 2.2142 0.0079 -1.2773 O 0 0 0 0 0 0 2.9061 -1.2210 -1.4156 C 0 0 0 0 0 0 2.3632 -1.9384 -2.6521 C 0 0 0 0 0 0 4.0243 -1.1477 3.5885 H 0 0 0 0 0 0 2.5849 -0.1295 3.6274 H 0 0 0 0 0 0 2.5360 -1.6920 2.8145 H 0 0 0 0 0 0 4.1815 -0.8525 1.1076 H 0 0 0 0 0 0 4.2225 0.7111 1.9163 H 0 0 0 0 0 0 3.7174 1.0698 -0.3975 H 0 0 0 0 0 0 1.9943 2.5958 -1.2664 H 0 0 0 0 0 0 2.1400 2.7843 0.4845 H 0 0 0 0 0 0 0.2646 0.7686 -0.1186 H 0 0 0 0 0 0 -1.0973 5.7570 -0.8203 H 0 0 0 0 0 0 -4.8787 3.7585 -0.2504 H 0 0 0 0 0 0 -4.6377 2.0945 0.1123 H 0 0 0 0 0 0 3.9778 -1.0480 -1.5234 H 0 0 0 0 0 0 2.7523 -1.8437 -0.5334 H 0 0 0 0 0 0 1.2943 -2.1285 -2.5516 H 0 0 0 0 0 0 2.5130 -1.3381 -3.5496 H 0 0 0 0 0 0 2.8619 -2.8962 -2.7999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03912487 > -82.5714 > 7.86717e-05 > 1 > ZINC03912487-760 $$$$ ZINC03912726 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2632 1.3439 5.0907 C 0 0 0 0 0 0 -1.5975 1.0602 6.2018 N 0 0 0 0 0 0 -0.2771 0.8777 6.0928 C 0 0 0 0 0 0 0.4098 0.9763 4.8568 C 0 0 0 0 0 0 -0.4192 1.2778 3.7453 C 0 0 0 0 0 0 -1.7443 1.4619 3.8767 N 0 0 0 0 0 0 0.0554 1.4200 2.4850 N 0 0 0 0 0 0 -0.6973 1.6384 1.2530 C 0 0 2 0 0 0 -1.6367 1.0850 1.3179 H 0 0 0 0 0 0 0.0512 1.1227 0.0111 C 0 0 0 0 0 0 -0.6944 1.6228 -1.2308 C 0 0 0 0 0 0 -1.4125 3.2301 -0.7767 S 0 0 0 0 0 0 -0.6000 4.3027 -1.3625 O 0 0 0 0 0 0 -2.8650 3.1625 -0.9747 O 0 0 0 0 0 0 -1.0372 3.1125 1.0003 C 0 0 0 0 0 0 1.8749 0.7830 4.7346 N 0 3 0 0 0 0 2.5899 1.0772 5.6878 O 0 0 0 0 0 0 2.3215 0.3494 3.6752 O 0 5 0 0 0 0 0.2950 0.5769 7.2659 N 0 0 0 0 0 0 -3.3285 1.4925 5.1832 H 0 0 0 0 0 0 1.0277 1.1491 2.3745 H 0 0 0 0 0 0 0.1420 0.0358 0.0102 H 0 0 0 0 0 0 1.0625 1.5324 -0.0020 H 0 0 0 0 0 0 -0.0579 1.7542 -2.1043 H 0 0 0 0 0 0 -1.5271 0.9722 -1.4942 H 0 0 0 0 0 0 -0.1984 3.7799 1.1878 H 0 0 0 0 0 0 -1.9013 3.4578 1.5669 H 0 0 0 0 0 0 -0.2543 0.6862 8.1047 H 0 0 0 0 0 0 1.3000 0.6502 7.3661 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03912726 > 8_R_7_15_10_9 > -92.0491 > 6.58511e-05 > 1 > 8_R_7_15_10_9 > 8_R_7_15_10_9 > ZINC03912726-761 $$$$ ZINC03916257 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 9.1642 1.9288 4.8135 C 0 0 0 0 0 0 7.8787 1.9664 4.1280 N 0 0 0 0 0 0 7.0006 0.9201 3.8527 C 0 0 0 0 0 0 6.9063 -0.2777 4.3324 N 0 0 0 0 0 0 7.7339 -0.6819 5.2880 C 0 0 0 0 0 0 8.4637 -1.0410 6.1110 N 0 0 0 0 0 0 6.0817 1.2883 2.9032 N 0 0 0 0 0 0 6.4684 1.3822 1.5094 C 0 0 0 0 0 0 5.2069 1.5263 0.6609 C 0 0 1 0 0 0 4.6955 2.4657 0.8825 H 0 0 0 0 0 0 5.4146 1.3785 -0.8394 C 0 0 0 0 0 0 4.0082 1.0381 -1.2952 C 0 0 0 0 0 0 3.4125 0.2680 -0.1053 C 0 0 1 0 0 0 3.3842 -0.7985 -0.3317 H 0 0 0 0 0 0 4.3423 0.4444 0.9640 O 0 0 0 0 0 0 2.0365 0.7536 0.2621 C 0 0 0 0 0 0 0.8139 0.1930 -0.0367 C 0 0 0 0 0 0 -0.1310 1.0384 0.5253 N 0 0 0 0 0 0 -1.1344 0.9250 0.5099 H 0 0 0 0 0 0 0.5294 2.0417 1.1082 C 0 0 0 0 0 0 1.8452 1.9390 0.9800 N 0 0 0 0 0 0 9.0258 1.7956 5.8876 H 0 0 0 0 0 0 9.7822 1.1103 4.4409 H 0 0 0 0 0 0 9.7073 2.8604 4.6561 H 0 0 0 0 0 0 7.6547 2.8802 3.7664 H 0 0 0 0 0 0 5.2180 0.7513 2.9036 H 0 0 0 0 0 0 7.0131 0.4790 1.2278 H 0 0 0 0 0 0 7.1359 2.2302 1.3540 H 0 0 0 0 0 0 5.8105 2.2802 -1.3070 H 0 0 0 0 0 0 6.0902 0.5493 -1.0537 H 0 0 0 0 0 0 3.9796 0.4687 -2.2241 H 0 0 0 0 0 0 3.4546 1.9647 -1.4577 H 0 0 0 0 0 0 0.5576 -0.7084 -0.5748 H 0 0 0 0 0 0 0.0451 2.8561 1.6282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M END > ZINC03916257 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > -14.3387 > 0.000120226 > 1 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > ZINC03916257-762 $$$$ ZINC03916257 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.7919 0.1486 4.6252 C 0 0 0 0 0 0 7.6029 1.0805 3.5192 N 0 0 0 0 0 0 6.4630 1.7893 3.1496 C 0 0 0 0 0 0 5.2283 1.7083 3.5421 N 0 0 0 0 0 0 4.8606 0.7818 4.4162 C 0 0 0 0 0 0 4.3939 -0.0306 5.0876 N 0 0 0 0 0 0 6.7567 2.7258 2.1835 N 0 0 0 0 0 0 6.8746 2.3243 0.7848 C 0 0 0 0 0 0 5.6077 2.7123 -0.0081 C 0 0 1 0 0 0 5.5697 3.7948 -0.1402 H 0 0 0 0 0 0 5.4359 1.9860 -1.3559 C 0 0 0 0 0 0 4.1693 1.1485 -1.1791 C 0 0 0 0 0 0 4.1034 1.0115 0.3347 C 0 0 1 0 0 0 4.8521 0.2948 0.6784 H 0 0 0 0 0 0 4.4733 2.3125 0.7459 O 0 0 0 0 0 0 2.7886 0.6231 0.9212 C 0 0 0 0 0 0 1.6947 -0.0751 0.4700 C 0 0 0 0 0 0 0.8180 -0.1627 1.5270 N 0 0 0 0 0 0 -0.0819 -0.6351 1.5099 H 0 0 0 0 0 0 1.3328 0.4485 2.6025 C 0 0 0 0 0 0 7.4596 0.5860 5.5681 H 0 0 0 0 0 0 7.2400 -0.7774 4.4574 H 0 0 0 0 0 0 8.8471 -0.1054 4.7300 H 0 0 0 0 0 0 8.4865 1.3501 3.1095 H 0 0 0 0 0 0 6.1228 3.5144 2.2082 H 0 0 0 0 0 0 7.0463 1.2479 0.7234 H 0 0 0 0 0 0 7.7517 2.8005 0.3444 H 0 0 0 0 0 0 5.3358 2.6867 -2.1862 H 0 0 0 0 0 0 6.2958 1.3492 -1.5694 H 0 0 0 0 0 0 4.2038 0.1913 -1.7004 H 0 0 0 0 0 0 3.3078 1.7099 -1.5443 H 0 0 0 0 0 0 1.4952 -0.5138 -0.5009 H 0 0 0 0 0 0 0.8944 0.5271 3.5864 H 0 0 0 0 0 0 2.5200 0.9317 2.2257 N 0 3 0 0 0 0 3.1872 1.4284 2.8199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03916257 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > 9.14529 > 7.34375e-05 > 1 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > ZINC03916257-763 $$$$ ZINC03916257 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 9.4063 1.3977 4.5723 C 0 0 0 0 0 0 8.1991 1.8442 3.8882 N 0 0 0 0 0 0 6.9421 1.2433 3.8553 C 0 0 0 0 0 0 6.3917 0.3481 4.6092 N 0 0 0 0 0 0 7.0487 -0.1388 5.6550 C 0 0 0 0 0 0 7.6238 -0.5734 6.5594 N 0 0 0 0 0 0 6.1758 1.7364 2.8297 N 0 0 0 0 0 0 6.4966 1.4319 1.4494 C 0 0 0 0 0 0 5.3228 1.8531 0.5642 C 0 0 1 0 0 0 5.1808 2.9346 0.6069 H 0 0 0 0 0 0 5.4402 1.4135 -0.8941 C 0 0 0 0 0 0 3.9869 1.2523 -1.2811 C 0 0 0 0 0 0 3.4005 0.6501 -0.0076 C 0 0 1 0 0 0 3.5801 -0.4262 0.0090 H 0 0 0 0 0 0 4.1348 1.2408 1.0658 O 0 0 0 0 0 0 1.9521 0.9330 0.2174 C 0 0 0 0 0 0 0.8642 0.8523 -0.6257 C 0 0 0 0 0 0 -0.2970 1.2054 0.0659 N 0 0 0 0 0 0 1.9758 1.4672 2.2842 H 0 0 0 0 0 0 0.1202 1.4733 1.2968 C 0 0 0 0 0 0 1.4381 1.3234 1.4424 N 0 0 0 0 0 0 9.3330 1.5809 5.6455 H 0 0 0 0 0 0 9.5737 0.3310 4.4153 H 0 0 0 0 0 0 10.2777 1.9345 4.1976 H 0 0 0 0 0 0 8.3551 2.6650 3.3245 H 0 0 0 0 0 0 5.1838 1.5488 2.9278 H 0 0 0 0 0 0 6.6776 0.3594 1.3534 H 0 0 0 0 0 0 7.4095 1.9460 1.1471 H 0 0 0 0 0 0 5.9724 2.1349 -1.5148 H 0 0 0 0 0 0 5.9513 0.4526 -0.9708 H 0 0 0 0 0 0 3.8281 0.6304 -2.1625 H 0 0 0 0 0 0 3.5503 2.2342 -1.4720 H 0 0 0 0 0 0 0.8270 0.5722 -1.6688 H 0 0 0 0 0 0 -0.5404 1.7784 2.0961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 20 21 1 0 0 0 M END > ZINC03916257 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > -20.934 > 0.000141996 > 1 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > ZINC03916257-764 $$$$ ZINC03916257 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 7.7919 0.1486 4.6252 C 0 0 0 0 0 0 7.6029 1.0805 3.5192 N 0 0 0 0 0 0 6.4630 1.7893 3.1496 C 0 0 0 0 0 0 5.2283 1.7083 3.5421 N 0 0 0 0 0 0 4.8606 0.7818 4.4162 C 0 0 0 0 0 0 4.3939 -0.0306 5.0876 N 0 0 0 0 0 0 6.7567 2.7258 2.1835 N 0 0 0 0 0 0 6.8746 2.3243 0.7848 C 0 0 0 0 0 0 5.6077 2.7123 -0.0081 C 0 0 1 0 0 0 5.5697 3.7948 -0.1402 H 0 0 0 0 0 0 5.4359 1.9860 -1.3559 C 0 0 0 0 0 0 4.1693 1.1485 -1.1791 C 0 0 0 0 0 0 4.1034 1.0115 0.3347 C 0 0 1 0 0 0 4.8521 0.2948 0.6784 H 0 0 0 0 0 0 4.4733 2.3125 0.7459 O 0 0 0 0 0 0 2.7886 0.6231 0.9212 C 0 0 0 0 0 0 1.6947 -0.0751 0.4700 C 0 0 0 0 0 0 0.8180 -0.1627 1.5270 N 0 0 0 0 0 0 -0.0819 -0.6351 1.5099 H 0 0 0 0 0 0 1.3328 0.4485 2.6025 C 0 0 0 0 0 0 7.4596 0.5860 5.5681 H 0 0 0 0 0 0 7.2400 -0.7774 4.4574 H 0 0 0 0 0 0 8.8471 -0.1054 4.7300 H 0 0 0 0 0 0 8.4865 1.3501 3.1095 H 0 0 0 0 0 0 6.1228 3.5144 2.2082 H 0 0 0 0 0 0 7.0463 1.2479 0.7234 H 0 0 0 0 0 0 7.7517 2.8005 0.3444 H 0 0 0 0 0 0 5.3358 2.6867 -2.1862 H 0 0 0 0 0 0 6.2958 1.3492 -1.5694 H 0 0 0 0 0 0 4.2038 0.1913 -1.7004 H 0 0 0 0 0 0 3.3078 1.7099 -1.5443 H 0 0 0 0 0 0 1.4952 -0.5138 -0.5009 H 0 0 0 0 0 0 0.8944 0.5271 3.5864 H 0 0 0 0 0 0 2.5200 0.9317 2.2257 N 0 3 0 0 0 0 3.1872 1.4284 2.8199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 3 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 2 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03916257 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > 9.14529 > 7.34375e-05 > 1 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > 9_R_15_8_11_10 > 13_R_15_16_12_14 > ZINC03916257-765 $$$$ ZINC03916391 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 1.2990 -9.0163 1.0417 C 0 0 0 0 0 0 2.3344 -8.3847 0.0854 C 0 0 0 0 0 0 3.2062 -9.4960 -0.5198 C 0 0 0 0 0 0 1.6925 -7.5302 -1.0318 C 0 0 0 0 0 0 0.4161 -7.9228 -1.5170 C 0 0 0 0 0 0 -0.2538 -7.2008 -2.5215 C 0 0 0 0 0 0 0.3405 -6.0595 -3.0843 C 0 0 0 0 0 0 1.6153 -5.6642 -2.6447 C 0 0 0 0 0 0 2.3061 -6.3905 -1.6497 C 0 0 0 0 0 0 3.9336 -5.7057 -1.2353 S 0 0 0 0 0 0 4.8264 -6.7615 -0.7336 O 0 0 0 0 0 0 4.3880 -4.8827 -2.3646 O 0 0 0 0 0 0 3.5998 -4.5532 0.1368 C 0 0 0 0 0 0 -0.3663 -5.2702 -4.1403 C 0 0 0 0 0 0 -0.5336 -4.0615 -3.9511 O 0 0 0 0 0 0 -0.6847 -6.0096 -5.2743 N 0 0 0 0 0 0 -1.2074 -5.4626 -6.3195 C 0 0 0 0 0 0 -1.5380 -4.1434 -6.5148 N 0 0 0 0 0 0 -1.4879 -6.2554 -7.3995 N 0 0 0 0 0 0 3.1195 -7.6477 0.9878 O 0 0 0 0 0 0 0.6938 -9.7842 0.5623 H 0 0 0 0 0 0 1.7879 -9.5093 1.8837 H 0 0 0 0 0 0 0.6281 -8.2625 1.4560 H 0 0 0 0 0 0 3.9970 -9.1015 -1.1570 H 0 0 0 0 0 0 3.6796 -10.1007 0.2547 H 0 0 0 0 0 0 2.6077 -10.1669 -1.1368 H 0 0 0 0 0 0 -0.0866 -8.7940 -1.1301 H 0 0 0 0 0 0 -1.2270 -7.5213 -2.8668 H 0 0 0 0 0 0 2.0676 -4.7881 -3.0879 H 0 0 0 0 0 0 3.1538 -5.0929 0.9697 H 0 0 0 0 0 0 4.5400 -4.1011 0.4431 H 0 0 0 0 0 0 2.9148 -3.7847 -0.2146 H 0 0 0 0 0 0 -1.3598 -3.4803 -5.7639 H 0 0 0 0 0 0 -1.9344 -3.7242 -7.3381 H 0 0 0 0 0 0 -1.2737 -7.2410 -7.3804 H 0 0 0 0 0 0 -1.8801 -5.9490 -8.2734 H 0 0 0 0 0 0 3.9455 -7.4454 0.5416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03916391 > -87.9663 > 9.49855e-05 > 1 > ZINC03916391-766 $$$$ ZINC03939394 3D Structure written by MMmdl. 38 38 0 0 1 0 999 V2000 0.3133 -7.6992 1.3524 C 0 0 0 0 0 0 0.8051 -7.0440 0.0513 C 0 0 0 0 0 0 0.0129 -7.5452 -1.1663 C 0 0 0 0 0 0 0.7774 -5.5142 0.1435 C 0 0 0 0 0 0 -0.4638 -4.8783 0.3757 C 0 0 0 0 0 0 -0.5505 -3.4783 0.4820 C 0 0 0 0 0 0 0.6078 -2.6907 0.3446 C 0 0 0 0 0 0 1.8460 -3.3124 0.1013 C 0 0 0 0 0 0 1.9497 -4.7177 0.0107 C 0 0 0 0 0 0 3.1476 -5.2942 -0.2097 N 0 0 0 0 0 0 4.7424 -4.7068 0.0598 S 0 0 0 0 0 0 5.5987 -5.8961 -0.0192 O 0 0 0 0 0 0 4.9302 -3.5669 -0.8455 O 0 0 0 0 0 0 4.7084 -4.1218 1.7833 C 0 0 0 0 0 0 0.5366 -1.2020 0.4613 C 0 0 0 0 0 0 1.2816 -0.6440 1.2743 O 0 0 0 0 0 0 -0.3327 -0.6061 -0.4470 N 0 0 0 0 0 0 -0.4306 0.6755 -0.5566 C 0 0 0 0 0 0 0.2430 1.6441 0.1475 N 0 0 0 0 0 0 -1.3041 1.1863 -1.4782 N 0 0 0 0 0 0 0.9085 -7.3670 2.2037 H 0 0 0 0 0 0 -0.7288 -7.4592 1.5633 H 0 0 0 0 0 0 0.3947 -8.7852 1.2998 H 0 0 0 0 0 0 1.8285 -7.3884 -0.0863 H 0 0 0 0 0 0 0.4020 -7.1125 -2.0887 H 0 0 0 0 0 0 0.0781 -8.6296 -1.2595 H 0 0 0 0 0 0 -1.0433 -7.2837 -1.0993 H 0 0 0 0 0 0 -1.3644 -5.4654 0.4766 H 0 0 0 0 0 0 -1.5042 -3.0020 0.6603 H 0 0 0 0 0 0 2.7136 -2.6801 -0.0190 H 0 0 0 0 0 0 3.1302 -6.2473 -0.5312 H 0 0 0 0 0 0 4.4096 -4.9411 2.4319 H 0 0 0 0 0 0 5.7091 -3.7862 2.0463 H 0 0 0 0 0 0 4.0121 -3.2914 1.8758 H 0 0 0 0 0 0 0.9163 1.3521 0.8522 H 0 0 0 0 0 0 0.1707 2.6415 0.0451 H 0 0 0 0 0 0 -1.8420 0.5693 -2.0679 H 0 0 0 0 0 0 -1.4596 2.1607 -1.6715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC03939394 > -102.263 > 0.000101498 > 1 > ZINC03939394-767 $$$$ ZINC03945077 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0293 1.5715 0.0190 C 0 0 0 0 0 0 0.0200 0.0424 0.0513 C 0 0 0 0 0 0 0.6959 -0.4316 -1.1039 O 0 0 0 0 0 0 0.8087 -1.7956 -1.2831 C 0 0 0 0 0 0 0.2962 -2.7722 -0.3930 C 0 0 0 0 0 0 0.4610 -4.1501 -0.6612 C 0 0 0 0 0 0 1.1456 -4.5506 -1.8321 C 0 0 0 0 0 0 1.6572 -3.5867 -2.7205 C 0 0 0 0 0 0 1.4863 -2.2201 -2.4416 C 0 0 0 0 0 0 1.9752 -1.2768 -3.2908 O 0 0 0 0 0 0 -0.0846 -5.1365 0.2858 C 0 0 0 0 0 0 0.0342 -6.4023 0.0953 N 0 0 0 0 0 0 -0.4894 -7.2165 1.0027 N 0 0 0 0 0 0 -0.4141 -8.5980 0.8881 C 0 0 0 0 0 0 -1.0300 -9.2639 1.9524 N 0 0 0 0 0 0 -1.4679 -8.7570 2.6986 H 0 0 0 0 0 0 -1.0859 -10.6046 2.0625 C 0 0 0 0 0 0 -1.6314 -11.1765 3.0050 O 0 0 0 0 0 0 -0.4204 -11.3415 0.9281 C 0 0 0 0 0 0 0.1438 -10.7301 -0.0469 N 0 0 0 0 0 0 0.1592 -9.2479 -0.0891 N 0 0 0 0 0 0 1.0495 1.9561 0.0150 H 0 0 0 0 0 0 -0.4738 1.9467 -0.8725 H 0 0 0 0 0 0 -0.4805 1.9840 0.8897 H 0 0 0 0 0 0 0.5191 -0.3083 0.9560 H 0 0 0 0 0 0 -1.0100 -0.3177 0.0652 H 0 0 0 0 0 0 -0.2277 -2.4793 0.5031 H 0 0 0 0 0 0 1.2838 -5.5993 -2.0581 H 0 0 0 0 0 0 2.1798 -3.8954 -3.6142 H 0 0 0 0 0 0 1.7672 -0.4201 -2.9429 H 0 0 0 0 0 0 -0.6016 -4.7580 1.1691 H 0 0 0 0 0 0 -0.9517 -6.7969 1.7919 H 0 0 0 0 0 0 -0.4247 -12.4342 0.9470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC03945077 > 24.025 > 0.000101013 > 1 > ZINC03945077-768 $$$$ ZINC03945077 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0613 1.5811 -0.0317 C 0 0 0 0 0 0 0.0371 0.0528 0.0225 C 0 0 0 0 0 0 0.7096 -0.4444 -1.1251 O 0 0 0 0 0 0 0.8095 -1.8116 -1.2846 C 0 0 0 0 0 0 0.2869 -2.7707 -0.3815 C 0 0 0 0 0 0 0.4388 -4.1539 -0.6296 C 0 0 0 0 0 0 1.1209 -4.5777 -1.7938 C 0 0 0 0 0 0 1.6424 -3.6312 -2.6950 C 0 0 0 0 0 0 1.4842 -2.2592 -2.4359 C 0 0 0 0 0 0 1.9835 -1.3344 -3.2987 O 0 0 0 0 0 0 -0.1185 -5.1187 0.3328 C 0 0 0 0 0 0 -0.0168 -6.3910 0.1706 N 0 0 0 0 0 0 -0.5619 -7.1587 1.1104 N 0 0 0 0 0 0 -0.5453 -8.5377 1.0953 C 0 0 0 0 0 0 -1.0984 -9.2176 2.0478 N 0 0 0 0 0 0 0.4989 -8.5384 -0.6908 H 0 0 0 0 0 0 -1.0425 -10.6218 1.9657 C 0 0 0 0 0 0 -1.5357 -11.3581 2.8162 O 0 0 0 0 0 0 -0.3459 -11.2420 0.7801 C 0 0 0 0 0 0 0.1839 -10.4839 -0.1334 N 0 0 0 0 0 0 0.0926 -9.1442 0.0100 N 0 0 0 0 0 0 1.0850 1.9560 -0.0398 H 0 0 0 0 0 0 -0.4376 1.9486 -0.9288 H 0 0 0 0 0 0 -0.4454 2.0107 0.8326 H 0 0 0 0 0 0 0.5318 -0.2895 0.9329 H 0 0 0 0 0 0 -0.9963 -0.2970 0.0407 H 0 0 0 0 0 0 -0.2353 -2.4594 0.5099 H 0 0 0 0 0 0 1.2508 -5.6286 -2.0072 H 0 0 0 0 0 0 2.1634 -3.9550 -3.5843 H 0 0 0 0 0 0 1.7844 -0.4695 -2.9653 H 0 0 0 0 0 0 -0.6321 -4.7158 1.2081 H 0 0 0 0 0 0 -1.0278 -6.7387 1.9034 H 0 0 0 0 0 0 -0.2946 -12.3280 0.7029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03945077 > 15.4064 > 0.000125792 > 1 > ZINC03945077-769 $$$$ ZINC03945077 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0151 1.5450 0.0501 C 0 0 0 0 0 0 0.0145 0.0156 0.0646 C 0 0 0 0 0 0 0.6919 -0.4413 -1.0966 O 0 0 0 0 0 0 0.8116 -1.8028 -1.2902 C 0 0 0 0 0 0 0.3049 -2.7912 -0.4100 C 0 0 0 0 0 0 0.4764 -4.1652 -0.6925 C 0 0 0 0 0 0 1.1620 -4.5503 -1.8679 C 0 0 0 0 0 0 1.6680 -3.5748 -2.7468 C 0 0 0 0 0 0 1.4903 -2.2119 -2.4536 C 0 0 0 0 0 0 1.9735 -1.2569 -3.2930 O 0 0 0 0 0 0 -0.0638 -5.1632 0.2454 C 0 0 0 0 0 0 0.0599 -6.4265 0.0445 N 0 0 0 0 0 0 -0.4651 -7.2421 0.9546 N 0 0 0 0 0 0 -0.4339 -8.6181 0.9144 C 0 0 0 0 0 0 -1.0313 -9.2095 1.9469 N 0 0 0 0 0 0 -1.5469 -12.1669 2.8619 H 0 0 0 0 0 0 -1.0128 -10.5559 1.9282 C 0 0 0 0 0 0 -1.6070 -11.2297 2.9560 O 0 0 0 0 0 0 -0.3922 -11.2513 0.8683 C 0 0 0 0 0 0 0.1932 -10.5716 -0.1444 N 0 0 0 0 0 0 0.1706 -9.2294 -0.1187 N 0 0 0 0 0 0 1.0331 1.9353 0.0498 H 0 0 0 0 0 0 -0.4912 1.9276 -0.8364 H 0 0 0 0 0 0 -0.4962 1.9441 0.9262 H 0 0 0 0 0 0 0.5164 -0.3428 0.9648 H 0 0 0 0 0 0 -1.0134 -0.3505 0.0755 H 0 0 0 0 0 0 -0.2201 -2.5121 0.4900 H 0 0 0 0 0 0 1.3041 -5.5962 -2.1029 H 0 0 0 0 0 0 2.1913 -3.8717 -3.6439 H 0 0 0 0 0 0 1.7598 -0.4065 -2.9331 H 0 0 0 0 0 0 -0.5821 -4.7948 1.1327 H 0 0 0 0 0 0 -0.9410 -6.8912 1.7692 H 0 0 0 0 0 0 -0.3617 -12.3301 0.8264 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03945077 > -2.94182 > 0.000163653 > 1 > ZINC03945077-770 $$$$ ZINC03945084 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.7572 9.6931 -0.0252 C 0 0 0 0 0 0 5.5236 10.3937 -0.0341 O 0 0 0 0 0 0 4.3499 9.6677 -0.0304 C 0 0 0 0 0 0 4.2960 8.2524 -0.0180 C 0 0 0 0 0 0 3.0568 7.5768 -0.0149 C 0 0 0 0 0 0 1.8563 8.3236 -0.0243 C 0 0 0 0 0 0 1.8891 9.7377 -0.0366 C 0 0 0 0 0 0 3.1369 10.3897 -0.0395 C 0 0 0 0 0 0 3.1385 11.7519 -0.0515 O 0 0 0 0 0 0 0.7694 10.5457 -0.0463 O 0 0 0 0 0 0 -0.5059 9.9186 -0.0438 C 0 0 0 0 0 0 3.0430 6.1047 -0.0020 C 0 0 0 0 0 0 1.9443 5.4374 0.0013 N 0 0 0 0 0 0 2.0201 4.1132 0.0131 N 0 0 0 0 0 0 0.8870 3.3110 0.0175 C 0 0 0 0 0 0 1.1885 1.9457 0.0301 N 0 0 0 0 0 0 2.1380 1.6231 0.0350 H 0 0 0 0 0 0 0.2552 0.9752 0.0364 C 0 0 0 0 0 0 0.5351 -0.2225 0.0474 O 0 0 0 0 0 0 -1.1627 1.4874 0.0287 C 0 0 0 0 0 0 -1.4376 2.7394 0.0172 N 0 0 0 0 0 0 -0.3459 3.7426 0.0110 N 0 0 0 0 0 0 6.8616 9.0806 0.8712 H 0 0 0 0 0 0 6.8655 9.0650 -0.9103 H 0 0 0 0 0 0 7.5767 10.4118 -0.0297 H 0 0 0 0 0 0 5.2028 7.6685 -0.0108 H 0 0 0 0 0 0 0.9148 7.7947 -0.0218 H 0 0 0 0 0 0 2.2404 12.0508 -0.0562 H 0 0 0 0 0 0 -0.6468 9.2962 -0.9286 H 0 0 0 0 0 0 -0.6510 9.3118 0.8512 H 0 0 0 0 0 0 -1.2834 10.6824 -0.0524 H 0 0 0 0 0 0 4.0038 5.5873 0.0048 H 0 0 0 0 0 0 2.9375 3.6988 0.0189 H 0 0 0 0 0 0 -1.9768 0.7583 0.0332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC03945084 > 30.8254 > 7.26276e-05 > 1 > ZINC03945084-771 $$$$ ZINC03945084 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.7402 9.7257 -0.0226 C 0 0 0 0 0 0 5.4986 10.4124 -0.0333 O 0 0 0 0 0 0 4.3331 9.6736 -0.0296 C 0 0 0 0 0 0 4.2944 8.2582 -0.0159 C 0 0 0 0 0 0 3.0630 7.5681 -0.0129 C 0 0 0 0 0 0 1.8541 8.3014 -0.0239 C 0 0 0 0 0 0 1.8720 9.7161 -0.0377 C 0 0 0 0 0 0 3.1125 10.3822 -0.0404 C 0 0 0 0 0 0 3.1004 11.7443 -0.0538 O 0 0 0 0 0 0 0.7445 10.5130 -0.0491 O 0 0 0 0 0 0 -0.5260 9.8779 -0.0468 C 0 0 0 0 0 0 3.0734 6.0959 0.0015 C 0 0 0 0 0 0 1.9925 5.3977 0.0050 N 0 0 0 0 0 0 2.1372 4.0751 0.0184 N 0 0 0 0 0 0 1.0907 3.1765 0.0240 C 0 0 0 0 0 0 1.3116 1.9014 0.0372 N 0 0 0 0 0 0 -0.2808 4.7243 0.0045 H 0 0 0 0 0 0 0.1946 1.0446 0.0421 C 0 0 0 0 0 0 0.2948 -0.1794 0.0544 O 0 0 0 0 0 0 -1.1812 1.6631 0.0318 C 0 0 0 0 0 0 -1.3135 2.9563 0.0187 N 0 0 0 0 0 0 -0.1978 3.7169 0.0147 N 0 0 0 0 0 0 6.8509 9.1153 0.8745 H 0 0 0 0 0 0 6.8565 9.0978 -0.9069 H 0 0 0 0 0 0 7.5516 10.4535 -0.0273 H 0 0 0 0 0 0 5.2084 7.6850 -0.0074 H 0 0 0 0 0 0 0.9185 7.7648 -0.0216 H 0 0 0 0 0 0 2.2017 12.0408 -0.0595 H 0 0 0 0 0 0 -0.6619 9.2543 -0.9315 H 0 0 0 0 0 0 -0.6675 9.2718 0.8491 H 0 0 0 0 0 0 -1.3080 10.6372 -0.0567 H 0 0 0 0 0 0 4.0467 5.6008 0.0094 H 0 0 0 0 0 0 3.0614 3.6643 0.0254 H 0 0 0 0 0 0 -2.0557 1.0124 0.0354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03945084 > 23.4981 > 0.000143442 > 1 > ZINC03945084-772 $$$$ ZINC03945084 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 6.7509 9.6459 -0.0229 C 0 0 0 0 0 0 5.5276 10.3646 -0.0323 O 0 0 0 0 0 0 4.3442 9.6544 -0.0292 C 0 0 0 0 0 0 4.2711 8.2401 -0.0170 C 0 0 0 0 0 0 3.0232 7.5809 -0.0145 C 0 0 0 0 0 0 1.8328 8.3434 -0.0243 C 0 0 0 0 0 0 1.8843 9.7569 -0.0364 C 0 0 0 0 0 0 3.1407 10.3924 -0.0387 C 0 0 0 0 0 0 3.1596 11.7546 -0.0505 O 0 0 0 0 0 0 0.7753 10.5796 -0.0465 O 0 0 0 0 0 0 -0.5075 9.9685 -0.0445 C 0 0 0 0 0 0 2.9907 6.1091 -0.0018 C 0 0 0 0 0 0 1.8853 5.4535 0.0010 N 0 0 0 0 0 0 1.9617 4.1261 0.0128 N 0 0 0 0 0 0 0.8905 3.2609 0.0175 C 0 0 0 0 0 0 1.2258 1.9727 0.0296 N 0 0 0 0 0 0 -0.3178 -0.7602 0.0494 H 0 0 0 0 0 0 0.1925 1.1092 0.0345 C 0 0 0 0 0 0 0.4623 -0.2289 0.0468 O 0 0 0 0 0 0 -1.1378 1.5808 0.0269 C 0 0 0 0 0 0 -1.3914 2.9098 0.0147 N 0 0 0 0 0 0 -0.3559 3.7645 0.0099 N 0 0 0 0 0 0 6.8457 9.0317 0.8735 H 0 0 0 0 0 0 6.8503 9.0161 -0.9079 H 0 0 0 0 0 0 7.5809 10.3522 -0.0269 H 0 0 0 0 0 0 5.1691 7.6423 -0.0095 H 0 0 0 0 0 0 0.8856 7.8252 -0.0222 H 0 0 0 0 0 0 2.2649 12.0630 -0.0555 H 0 0 0 0 0 0 -0.6557 9.3480 -0.9294 H 0 0 0 0 0 0 -0.6603 9.3634 0.8504 H 0 0 0 0 0 0 -1.2755 10.7419 -0.0532 H 0 0 0 0 0 0 3.9458 5.5805 0.0053 H 0 0 0 0 0 0 2.8463 3.6452 0.0193 H 0 0 0 0 0 0 -1.9862 0.9124 0.0305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03945084 > 3.9333 > 4.5406e-05 > 1 > ZINC03945084-773 $$$$ ZINC03946753 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4157 1.3613 0.0126 C 0 0 0 0 0 0 -0.8597 1.6690 1.3263 O 0 0 0 0 0 0 -0.1374 1.1735 2.3894 C 0 0 0 0 0 0 1.0212 0.3757 2.2643 C 0 0 0 0 0 0 1.6922 -0.0844 3.4111 C 0 0 0 0 0 0 1.2291 0.2365 4.7127 C 0 0 0 0 0 0 0.0604 1.0413 4.8431 C 0 0 0 0 0 0 -0.5995 1.4936 3.6781 C 0 0 0 0 0 0 -0.5374 1.4548 6.1339 C 0 0 0 0 0 0 -0.0685 1.1333 7.2872 N 0 0 0 0 0 0 -0.7114 1.5777 8.3620 N 0 0 0 0 0 0 -0.3029 1.2979 9.6627 C 0 0 0 0 0 0 -1.2024 1.9188 10.6565 C 0 0 0 0 0 0 -0.9095 1.7187 11.9019 N 0 0 0 0 0 0 0.2047 0.9516 12.2107 N 0 0 0 0 0 0 0.3897 0.8254 13.1959 H 0 0 0 0 0 0 1.0430 0.3729 11.3038 C 0 0 0 0 0 0 2.0011 -0.2865 11.6961 O 0 0 0 0 0 0 0.7444 0.5768 9.9447 N 0 0 0 0 0 0 1.8749 -0.2061 5.8493 O 0 0 0 0 0 0 3.0393 -1.0081 5.7270 C 0 0 0 0 0 0 -0.4238 0.2858 -0.1694 H 0 0 0 0 0 0 0.5858 1.7523 -0.1717 H 0 0 0 0 0 0 -1.0873 1.8225 -0.7114 H 0 0 0 0 0 0 1.4184 0.1007 1.2994 H 0 0 0 0 0 0 2.5717 -0.6901 3.2602 H 0 0 0 0 0 0 -1.4865 2.1044 3.7601 H 0 0 0 0 0 0 -1.4347 2.0729 6.0791 H 0 0 0 0 0 0 -1.5331 2.1435 8.2245 H 0 0 0 0 0 0 -2.0618 2.5104 10.3412 H 0 0 0 0 0 0 2.8269 -1.9449 5.2104 H 0 0 0 0 0 0 3.8379 -0.4767 5.2080 H 0 0 0 0 0 0 3.4043 -1.2579 6.7233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03946753 > 39.9279 > 0.000167941 > 1 > ZINC03946753-774 $$$$ ZINC03946753 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.3767 1.3339 -0.0041 C 0 0 0 0 0 0 -0.8347 1.6521 1.3022 O 0 0 0 0 0 0 -0.1244 1.1649 2.3772 C 0 0 0 0 0 0 1.0351 0.3661 2.2715 C 0 0 0 0 0 0 1.6931 -0.0848 3.4294 C 0 0 0 0 0 0 1.2165 0.2459 4.7240 C 0 0 0 0 0 0 0.0462 1.0520 4.8343 C 0 0 0 0 0 0 -0.6003 1.4951 3.6582 C 0 0 0 0 0 0 -0.5689 1.4779 6.1128 C 0 0 0 0 0 0 -0.1193 1.1665 7.2766 N 0 0 0 0 0 0 -0.7836 1.6265 8.3342 N 0 0 0 0 0 0 -0.4397 1.3881 9.6200 C 0 0 0 0 0 0 -1.2066 1.9199 10.6805 C 0 0 0 0 0 0 -0.8587 1.6787 11.9673 N 0 0 0 0 0 0 0.2262 0.9266 12.2145 N 0 0 0 0 0 0 2.3459 -0.5431 10.5911 H 0 0 0 0 0 0 0.9138 0.4498 11.1695 C 0 0 0 0 0 0 1.9974 -0.3014 11.4323 O 0 0 0 0 0 0 0.6505 0.6323 9.8825 N 0 0 0 0 0 0 1.8520 -0.1893 5.8705 O 0 0 0 0 0 0 3.0171 -0.9922 5.7598 C 0 0 0 0 0 0 -0.3832 0.2570 -0.1776 H 0 0 0 0 0 0 0.6269 1.7233 -0.1806 H 0 0 0 0 0 0 -1.0404 1.7896 -0.7388 H 0 0 0 0 0 0 1.4427 0.0836 1.3131 H 0 0 0 0 0 0 2.5738 -0.6916 3.2906 H 0 0 0 0 0 0 -1.4881 2.1066 3.7261 H 0 0 0 0 0 0 -1.4640 2.0976 6.0381 H 0 0 0 0 0 0 -1.6065 2.1968 8.2082 H 0 0 0 0 0 0 -2.0830 2.5275 10.5088 H 0 0 0 0 0 0 2.8079 -1.9314 5.2462 H 0 0 0 0 0 0 3.8192 -0.4635 5.2432 H 0 0 0 0 0 0 3.3762 -1.2376 6.7591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03946753 > 5.73462 > 9.17554e-05 > 1 > ZINC03946753-775 $$$$ ZINC03946793 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0737 5.4348 0.0217 C 0 0 0 0 0 0 -0.1267 3.9428 0.0168 C 0 0 0 0 0 0 1.0284 3.0035 0.0108 C 0 0 0 0 0 0 0.9347 1.7049 0.0063 N 0 0 0 0 0 0 -0.3546 1.1457 0.0072 C 0 0 0 0 0 0 -0.5687 -0.0628 0.0033 O 0 0 0 0 0 0 -1.4025 2.0166 0.0127 N 0 0 0 0 0 0 -2.3431 1.6478 0.0135 H 0 0 0 0 0 0 -1.3016 3.3984 0.0175 N 0 0 0 0 0 0 2.2566 3.6604 0.0103 N 0 0 0 0 0 0 3.4244 3.0266 0.0054 N 0 0 0 0 0 0 4.4930 3.7409 0.0055 C 0 0 0 0 0 0 5.8353 3.1364 0.0003 C 0 0 0 0 0 0 6.0132 1.7335 -0.0050 C 0 0 0 0 0 0 7.3076 1.1818 -0.0099 C 0 0 0 0 0 0 8.4281 2.0299 -0.0095 C 0 0 0 0 0 0 8.2778 3.4298 -0.0044 C 0 0 0 0 0 0 6.9708 3.9780 0.0006 C 0 0 0 0 0 0 9.4407 4.1732 -0.0045 O 0 0 0 0 0 0 9.3298 5.5889 0.0006 C 0 0 0 0 0 0 9.6852 1.5105 -0.0143 O 0 0 0 0 0 0 0.6143 5.7613 -0.8668 H 0 0 0 0 0 0 -0.8868 5.9511 0.0258 H 0 0 0 0 0 0 0.6184 5.7549 0.9101 H 0 0 0 0 0 0 2.2514 4.6673 0.0140 H 0 0 0 0 0 0 4.4273 4.8300 0.0095 H 0 0 0 0 0 0 5.1587 1.0703 -0.0053 H 0 0 0 0 0 0 7.4403 0.1097 -0.0139 H 0 0 0 0 0 0 6.8218 5.0462 0.0046 H 0 0 0 0 0 0 8.8142 5.9453 0.8934 H 0 0 0 0 0 0 10.3274 6.0281 -0.0002 H 0 0 0 0 0 0 8.8100 5.9514 -0.8873 H 0 0 0 0 0 0 10.3086 2.2241 -0.0132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03946793 > 15.0687 > 8.33541e-05 > 1 > ZINC03946793-776 $$$$ ZINC03946793 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.1105 5.4491 0.0177 C 0 0 0 0 0 0 -0.1194 3.9330 0.0157 C 0 0 0 0 0 0 1.0653 3.1573 0.0120 C 0 0 0 0 0 0 0.9881 1.8083 0.0104 N 0 0 0 0 0 0 -0.2427 1.3119 0.0127 C 0 0 0 0 0 0 -0.3212 -0.0307 0.0111 O 0 0 0 0 0 0 -1.3937 1.9941 0.0162 N 0 0 0 0 0 0 0.5691 -0.3372 0.0086 H 0 0 0 0 0 0 -1.3341 3.3339 0.0178 N 0 0 0 0 0 0 2.2866 3.7402 0.0099 N 0 0 0 0 0 0 3.4411 3.0798 0.0064 N 0 0 0 0 0 0 4.5225 3.7750 0.0048 C 0 0 0 0 0 0 5.8550 3.1488 0.0009 C 0 0 0 0 0 0 6.0107 1.7433 -0.0013 C 0 0 0 0 0 0 7.2961 1.1709 -0.0050 C 0 0 0 0 0 0 8.4298 2.0013 -0.0066 C 0 0 0 0 0 0 8.3019 3.4033 -0.0045 C 0 0 0 0 0 0 7.0038 3.9722 -0.0007 C 0 0 0 0 0 0 9.4764 4.1282 -0.0063 O 0 0 0 0 0 0 9.3873 5.5455 -0.0042 C 0 0 0 0 0 0 9.6783 1.4616 -0.0102 O 0 0 0 0 0 0 0.3974 5.8251 -0.8703 H 0 0 0 0 0 0 -1.1257 5.8479 0.0206 H 0 0 0 0 0 0 0.4016 5.8228 0.9042 H 0 0 0 0 0 0 2.2762 4.7483 0.0112 H 0 0 0 0 0 0 4.4763 4.8653 0.0063 H 0 0 0 0 0 0 5.1452 1.0955 -0.0001 H 0 0 0 0 0 0 7.4125 0.0970 -0.0067 H 0 0 0 0 0 0 6.8707 5.0426 0.0010 H 0 0 0 0 0 0 8.8772 5.9118 0.8877 H 0 0 0 0 0 0 10.3916 5.9693 -0.0060 H 0 0 0 0 0 0 8.8731 5.9141 -0.8929 H 0 0 0 0 0 0 10.3125 2.1659 -0.0107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03946793 > -24.7775 > 8.1834e-05 > 1 > ZINC03946793-777 $$$$ ZINC03947091 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.1290 11.9479 0.0682 C 0 0 0 0 0 0 3.3977 11.3131 0.0755 O 0 0 0 0 0 0 3.4476 9.9339 0.0687 C 0 0 0 0 0 0 2.3017 9.1015 0.0547 C 0 0 0 0 0 0 2.4300 7.6960 0.0484 C 0 0 0 0 0 0 3.7185 7.1141 0.0561 C 0 0 0 0 0 0 4.8752 7.9281 0.0700 C 0 0 0 0 0 0 4.7226 9.3277 0.0761 C 0 0 0 0 0 0 5.8536 10.0869 0.0895 O 0 0 0 0 0 0 6.1696 7.4472 0.0783 O 0 0 0 0 0 0 6.3575 6.0386 0.0725 C 0 0 0 0 0 0 1.2149 6.8650 0.0339 C 0 0 0 0 0 0 1.2730 5.5810 0.0277 N 0 0 0 0 0 0 0.1297 4.9050 0.0146 N 0 0 0 0 0 0 0.0764 3.5144 0.0069 C 0 0 0 0 0 0 -1.3164 3.0224 -0.0073 C 0 0 0 0 0 0 -1.4711 1.7368 -0.0154 N 0 0 0 0 0 0 -0.3436 0.9279 -0.0102 N 0 0 0 0 0 0 -0.5194 -0.0673 -0.0169 H 0 0 0 0 0 0 0.9467 1.3694 0.0029 C 0 0 0 0 0 0 1.8677 0.5581 0.0063 O 0 0 0 0 0 0 1.1401 2.7625 0.0118 N 0 0 0 0 0 0 2.2699 13.0287 0.0751 H 0 0 0 0 0 0 1.5620 11.6956 -0.8287 H 0 0 0 0 0 0 1.5471 11.6863 0.9529 H 0 0 0 0 0 0 1.3118 9.5297 0.0487 H 0 0 0 0 0 0 3.8024 6.0374 0.0512 H 0 0 0 0 0 0 6.6011 9.5062 0.0927 H 0 0 0 0 0 0 7.4247 5.8170 0.0802 H 0 0 0 0 0 0 5.9188 5.5732 0.9564 H 0 0 0 0 0 0 5.9336 5.5826 -0.8234 H 0 0 0 0 0 0 0.2498 7.3743 0.0286 H 0 0 0 0 0 0 -0.7351 5.4227 0.0101 H 0 0 0 0 0 0 -2.1563 3.7171 -0.0107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M END > ZINC03947091 > 26.6909 > 0.000119172 > 1 > ZINC03947091-778 $$$$ ZINC03947091 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.1532 11.9553 0.0684 C 0 0 0 0 0 0 3.4184 11.3133 0.0762 O 0 0 0 0 0 0 3.4601 9.9339 0.0689 C 0 0 0 0 0 0 2.3094 9.1084 0.0542 C 0 0 0 0 0 0 2.4287 7.7021 0.0475 C 0 0 0 0 0 0 3.7134 7.1122 0.0556 C 0 0 0 0 0 0 4.8751 7.9194 0.0703 C 0 0 0 0 0 0 4.7311 9.3200 0.0767 C 0 0 0 0 0 0 5.8667 10.0724 0.0909 O 0 0 0 0 0 0 6.1668 7.4312 0.0790 O 0 0 0 0 0 0 6.3475 6.0222 0.0729 C 0 0 0 0 0 0 1.2069 6.8810 0.0322 C 0 0 0 0 0 0 1.2474 5.5958 0.0251 N 0 0 0 0 0 0 0.0870 4.9463 0.0114 N 0 0 0 0 0 0 -0.0408 3.5998 0.0022 C 0 0 0 0 0 0 -1.3192 2.9989 -0.0118 C 0 0 0 0 0 0 -1.4429 1.6505 -0.0209 N 0 0 0 0 0 0 -0.3304 0.8987 -0.0165 N 0 0 0 0 0 0 2.6849 1.3492 0.0106 H 0 0 0 0 0 0 0.8534 1.5229 -0.0031 C 0 0 0 0 0 0 1.9561 0.7533 0.0012 O 0 0 0 0 0 0 1.0733 2.8324 0.0066 N 0 0 0 0 0 0 2.3000 13.0353 0.0756 H 0 0 0 0 0 0 1.5852 11.7063 -0.8288 H 0 0 0 0 0 0 1.5693 11.6966 0.9526 H 0 0 0 0 0 0 1.3217 9.5419 0.0480 H 0 0 0 0 0 0 3.7887 6.0353 0.0503 H 0 0 0 0 0 0 6.6118 9.4889 0.0942 H 0 0 0 0 0 0 7.4136 5.7956 0.0811 H 0 0 0 0 0 0 5.9059 5.5595 0.9567 H 0 0 0 0 0 0 5.9216 5.5691 -0.8235 H 0 0 0 0 0 0 0.2478 7.4021 0.0270 H 0 0 0 0 0 0 -0.7839 5.4575 0.0072 H 0 0 0 0 0 0 -2.2293 3.5808 -0.0156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03947091 > -7.10925 > 0.000105282 > 1 > ZINC03947091-779 $$$$ ZINC03956518 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -0.0303 0.8375 0.0215 C 0 0 0 0 0 0 -0.7600 1.4326 1.2077 C 0 0 0 0 0 0 -2.1599 1.5924 1.1713 C 0 0 0 0 0 0 -2.8384 2.1429 2.2762 C 0 0 0 0 0 0 -2.1244 2.5382 3.4299 C 0 0 0 0 0 0 -0.7247 2.3736 3.4616 C 0 0 0 0 0 0 -0.0445 1.8234 2.3575 C 0 0 0 0 0 0 -2.7389 3.0691 4.5058 N 0 0 0 0 0 0 -4.0450 3.2907 4.6069 N 0 0 0 0 0 0 -4.5855 3.8053 5.6680 C 0 0 0 0 0 0 -3.8091 4.2257 6.9581 C 0 0 0 0 0 0 -2.5840 4.1438 7.0637 O 0 0 0 0 0 0 -4.5554 4.7639 7.9795 O 0 0 0 0 0 0 -5.9811 4.7009 8.0174 C 0 0 0 0 0 0 -6.5816 4.9692 6.6250 C 0 0 0 0 0 0 -5.9476 4.0287 5.7249 N 0 0 0 0 0 0 -8.0938 4.6554 6.6359 C 0 0 0 0 0 0 -8.5578 4.6012 5.2991 O 0 0 0 0 0 0 -6.3139 6.4351 6.1817 C 0 0 0 0 0 0 -6.6805 6.6236 4.8241 O 0 0 0 0 0 0 0.0285 -0.2464 0.1218 H 0 0 0 0 0 0 0.9836 1.2322 -0.0504 H 0 0 0 0 0 0 -0.5476 1.0694 -0.9100 H 0 0 0 0 0 0 -2.7223 1.2939 0.2989 H 0 0 0 0 0 0 -3.9110 2.2581 2.2328 H 0 0 0 0 0 0 -0.1606 2.6680 4.3342 H 0 0 0 0 0 0 1.0280 1.7031 2.4001 H 0 0 0 0 0 0 -2.1379 3.3111 5.2921 H 0 0 0 0 0 0 -6.2692 3.7106 8.3728 H 0 0 0 0 0 0 -6.3550 5.4213 8.7454 H 0 0 0 0 0 0 -6.5782 3.7177 4.9970 H 0 0 0 0 0 0 -8.2971 3.6937 7.1105 H 0 0 0 0 0 0 -8.6500 5.4116 7.1926 H 0 0 0 0 0 0 -8.3038 5.4269 4.8870 H 0 0 0 0 0 0 -6.8825 7.1283 6.8039 H 0 0 0 0 0 0 -5.2648 6.7123 6.2972 H 0 0 0 0 0 0 -5.9915 6.2620 4.2786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03956518 > 41.4075 > 0.000154845 > 1 > ZINC03956518-780 $$$$ ZINC03956519 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.4425 -7.2993 -5.1203 C 0 0 0 0 0 0 0.6539 -5.9525 -4.4606 C 0 0 0 0 0 0 1.7920 -5.1808 -4.7697 C 0 0 0 0 0 0 1.9880 -3.9294 -4.1531 C 0 0 0 0 0 0 1.0515 -3.4360 -3.2212 C 0 0 0 0 0 0 -0.0871 -4.2148 -2.9126 C 0 0 0 0 0 0 -0.2843 -5.4659 -3.5282 C 0 0 0 0 0 0 1.2730 -2.2335 -2.6513 N 0 0 0 0 0 0 0.4459 -1.6557 -1.7776 N 0 0 0 0 0 0 0.7532 -0.5047 -1.2768 C 0 0 0 0 0 0 -0.2267 0.1564 -0.2791 C 0 0 0 0 0 0 -1.3300 -0.3202 -0.0184 O 0 0 0 0 0 0 0.1718 1.3528 0.2746 O 0 0 0 0 0 0 1.5118 1.8403 0.1823 C 0 0 0 0 0 0 2.0795 1.6266 -1.2353 C 0 0 0 0 0 0 1.9096 0.2209 -1.5274 N 0 0 0 0 0 0 3.6047 1.9173 -1.2684 C 0 0 0 0 0 0 4.2762 0.9812 -2.1140 O 0 0 0 0 0 0 1.3092 2.5049 -2.2580 C 0 0 0 0 0 0 1.7620 2.2600 -3.5742 O 0 0 0 0 0 0 0.8901 -8.0883 -4.5156 H 0 0 0 0 0 0 -0.6207 -7.5138 -5.2330 H 0 0 0 0 0 0 0.8969 -7.3246 -6.1111 H 0 0 0 0 0 0 2.5198 -5.5442 -5.4802 H 0 0 0 0 0 0 2.8661 -3.3544 -4.4048 H 0 0 0 0 0 0 -0.8170 -3.8567 -2.2008 H 0 0 0 0 0 0 -1.1602 -6.0462 -3.2780 H 0 0 0 0 0 0 2.1102 -1.7634 -2.9543 H 0 0 0 0 0 0 1.5316 2.8963 0.4525 H 0 0 0 0 0 0 2.1162 1.3108 0.9200 H 0 0 0 0 0 0 2.7635 -0.1228 -1.9524 H 0 0 0 0 0 0 3.7998 2.9375 -1.6048 H 0 0 0 0 0 0 4.0435 1.8304 -0.2728 H 0 0 0 0 0 0 5.1021 1.3613 -2.3855 H 0 0 0 0 0 0 0.2339 2.3229 -2.2223 H 0 0 0 0 0 0 1.4475 3.5632 -2.0316 H 0 0 0 0 0 0 1.5618 1.3593 -3.7898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 M END > ZINC03956519 > 40.2249 > 9.72558e-05 > 1 > ZINC03956519-781 $$$$ ZINC03959101 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.1735 -2.3570 0.0387 C 0 0 0 0 0 0 -1.1593 -0.9382 0.0673 O 0 0 0 0 0 0 0.0588 -0.2908 0.0409 C 0 0 0 0 0 0 1.3034 -0.9642 -0.0123 C 0 0 0 0 0 0 2.5101 -0.2420 -0.0369 C 0 0 0 0 0 0 2.5012 1.1688 -0.0076 C 0 0 0 0 0 0 1.2609 1.8380 0.0443 C 0 0 0 0 0 0 0.0375 1.1219 0.0691 C 0 0 0 0 0 0 -1.2016 1.7276 0.1202 O 0 0 0 0 0 0 -1.2639 3.1453 0.1427 C 0 0 0 0 0 0 3.7379 1.9704 -0.0339 C 0 0 0 0 0 0 4.9974 1.4935 -0.1168 C 0 0 0 0 0 0 6.2070 2.3479 -0.1318 C 0 0 0 0 0 0 7.5588 1.6666 0.0286 C 0 0 0 0 0 0 7.6752 0.4439 0.1772 O 0 0 0 0 0 0 8.6151 2.5186 -0.0002 N 0 0 0 0 0 0 8.4665 3.9095 -0.1736 C 0 0 0 0 0 0 7.3068 4.4820 -0.3029 N 0 0 0 0 0 0 6.1070 3.6215 -0.2800 N 0 0 0 0 0 0 9.6505 4.6075 -0.1968 N 0 0 0 0 0 0 9.8994 1.9707 0.1755 N 0 0 0 0 0 0 -0.6620 -2.7785 0.9049 H 0 0 0 0 0 0 -2.2059 -2.7055 0.0646 H 0 0 0 0 0 0 -0.7190 -2.7420 -0.8751 H 0 0 0 0 0 0 1.3611 -2.0409 -0.0353 H 0 0 0 0 0 0 3.4355 -0.7953 -0.0764 H 0 0 0 0 0 0 1.2678 2.9164 0.0644 H 0 0 0 0 0 0 -2.3075 3.4575 0.1795 H 0 0 0 0 0 0 -0.7674 3.5524 1.0244 H 0 0 0 0 0 0 -0.8225 3.5784 -0.7559 H 0 0 0 0 0 0 3.5984 3.0419 0.0214 H 0 0 0 0 0 0 5.1953 0.4345 -0.1721 H 0 0 0 0 0 0 9.6932 5.6012 -0.3572 H 0 0 0 0 0 0 10.5437 4.1401 -0.1885 H 0 0 0 0 0 0 10.1569 2.0738 1.1546 H 0 0 0 0 0 0 9.8253 0.9705 -0.0126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03959101 > 34.6535 > 0.000112817 > 1 > ZINC03959101-782 $$$$ ZINC03963928 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 5.7654 4.8476 -1.5259 C 0 0 0 0 0 0 5.4587 4.9997 -0.0272 C 0 0 0 0 0 0 6.5460 5.8147 0.6801 C 0 0 0 0 0 0 4.2406 5.7130 0.1534 O 0 0 0 0 0 0 3.0247 5.0706 0.0216 C 0 0 0 0 0 0 2.8793 3.6980 -0.2956 C 0 0 0 0 0 0 1.6026 3.1200 -0.4098 C 0 0 0 0 0 0 0.4414 3.8930 -0.1957 C 0 0 0 0 0 0 0.5866 5.2626 0.1077 C 0 0 0 0 0 0 1.8679 5.8576 0.2237 C 0 0 0 0 0 0 2.0646 7.1899 0.5245 O 0 0 0 0 0 0 0.9356 7.9954 0.8253 C 0 0 0 0 0 0 -0.9250 3.3258 -0.3286 C 0 0 0 0 0 0 -1.3696 2.1781 -0.0053 N 0 0 0 0 0 0 -0.6234 1.2810 0.7562 N 0 0 0 0 0 0 -0.5610 -0.0373 0.5069 C 0 0 0 0 0 0 0.1978 -0.6832 1.3710 N 0 0 0 0 0 0 0.6165 0.3179 2.2239 N 0 0 0 0 0 0 0.1261 1.4745 1.8753 N 0 0 0 0 0 0 -1.2312 -0.6071 -0.5595 N 0 0 0 0 0 0 5.8320 5.8223 -2.0099 H 0 0 0 0 0 0 6.7135 4.3326 -1.6811 H 0 0 0 0 0 0 4.9947 4.2791 -2.0447 H 0 0 0 0 0 0 5.4207 4.0253 0.4606 H 0 0 0 0 0 0 6.3182 5.9235 1.7408 H 0 0 0 0 0 0 7.5200 5.3324 0.5972 H 0 0 0 0 0 0 6.6275 6.8157 0.2558 H 0 0 0 0 0 0 3.7326 3.0602 -0.4616 H 0 0 0 0 0 0 1.5265 2.0725 -0.6635 H 0 0 0 0 0 0 -0.3070 5.8485 0.2572 H 0 0 0 0 0 0 0.3821 7.6044 1.6801 H 0 0 0 0 0 0 1.2711 9.0000 1.0826 H 0 0 0 0 0 0 0.2677 8.0816 -0.0327 H 0 0 0 0 0 0 -1.6374 4.0168 -0.7871 H 0 0 0 0 0 0 -1.9228 -0.0536 -1.0402 H 0 0 0 0 0 0 -1.3016 -1.6102 -0.6106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03963928 > -0.225014 > 5.53723e-05 > 1 > ZINC03963928-783 $$$$ ZINC03963946 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.8699 5.3905 -0.4820 C 0 0 0 0 0 0 5.5361 4.6424 -0.5042 C 0 0 0 0 0 0 4.5312 5.5115 -0.0064 O 0 0 0 0 0 0 3.2296 5.0579 0.0460 C 0 0 0 0 0 0 2.8316 3.7527 -0.3332 C 0 0 0 0 0 0 1.4799 3.3649 -0.2540 C 0 0 0 0 0 0 0.4941 4.2672 0.1978 C 0 0 0 0 0 0 0.8952 5.5639 0.5922 C 0 0 0 0 0 0 2.2446 5.9580 0.5082 C 0 0 0 0 0 0 2.6008 7.2227 0.8799 O 0 0 0 0 0 0 -0.9153 3.8053 0.2902 C 0 0 0 0 0 0 -2.0026 4.4418 0.1092 N 0 0 0 0 0 0 -2.0316 5.7267 -0.4275 N 0 0 0 0 0 0 -2.8093 6.7150 0.0440 C 0 0 0 0 0 0 -2.6636 7.8407 -0.6276 N 0 0 0 0 0 0 -1.7401 7.5059 -1.5969 N 0 0 0 0 0 0 -1.3734 6.2592 -1.4927 N 0 0 0 0 0 0 -3.6436 6.5273 1.1300 N 0 0 0 0 0 0 7.1251 5.6999 0.5318 H 0 0 0 0 0 0 7.6783 4.7629 -0.8567 H 0 0 0 0 0 0 6.8232 6.2860 -1.1020 H 0 0 0 0 0 0 5.6073 3.7476 0.1160 H 0 0 0 0 0 0 5.3043 4.3365 -1.5255 H 0 0 0 0 0 0 3.5469 3.0286 -0.6906 H 0 0 0 0 0 0 1.2045 2.3631 -0.5520 H 0 0 0 0 0 0 0.1640 6.2638 0.9676 H 0 0 0 0 0 0 1.8762 7.8220 0.9574 H 0 0 0 0 0 0 -1.0061 2.7520 0.5687 H 0 0 0 0 0 0 -3.8128 5.5846 1.4440 H 0 0 0 0 0 0 -4.3341 7.2300 1.3389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03963946 > -4.8586 > 0.000102606 > 1 > ZINC03963946-784 $$$$ ZINC03967009 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.2186 1.8823 0.0423 C 0 0 0 0 0 0 -1.9390 2.5000 -0.4465 C 0 0 0 0 0 0 -2.0004 3.6436 -1.0238 N 0 0 0 0 0 0 -0.7496 3.9814 -1.3465 N 0 0 0 0 0 0 0.1683 3.0909 -0.9941 C 0 0 0 0 0 0 1.3714 3.2348 -1.1887 O 0 0 0 0 0 0 -0.5698 2.0046 -0.3646 C 0 0 0 0 0 0 -0.1066 0.8403 0.1743 C 0 0 0 0 0 0 -1.0036 -0.2234 0.7988 C 0 0 0 0 0 0 1.3728 0.4527 0.2551 C 0 0 0 0 0 0 1.8854 0.5133 1.6971 C 0 0 0 0 0 0 2.1958 -0.5800 2.4512 C 0 0 0 0 0 0 2.6369 -0.6450 3.8397 C 0 0 0 0 0 0 2.8367 -1.8527 4.2224 N 0 0 0 0 0 0 2.5546 -2.6397 3.1813 N 0 0 0 0 0 0 2.1589 -1.9914 2.0937 C 0 0 0 0 0 0 1.8370 -2.5446 1.0466 O 0 0 0 0 0 0 2.8650 0.4605 4.8316 C 0 0 0 0 0 0 1.9796 1.9492 2.2026 C 0 0 0 0 0 0 -3.1210 1.5437 1.0730 H 0 0 0 0 0 0 -4.0399 2.5994 0.0153 H 0 0 0 0 0 0 -3.5039 1.0370 -0.5831 H 0 0 0 0 0 0 -0.5608 4.8562 -1.8118 H 0 0 0 0 0 0 -1.9252 -0.3724 0.2422 H 0 0 0 0 0 0 -0.5085 -1.1946 0.8030 H 0 0 0 0 0 0 -1.2372 0.0310 1.8326 H 0 0 0 0 0 0 1.4909 -0.5281 -0.1977 H 0 0 0 0 0 0 2.0121 1.0823 -0.3579 H 0 0 0 0 0 0 2.6397 -3.6417 3.2608 H 0 0 0 0 0 0 2.0190 1.1462 4.8548 H 0 0 0 0 0 0 2.9885 0.0671 5.8413 H 0 0 0 0 0 0 3.7677 1.0194 4.5873 H 0 0 0 0 0 0 1.0829 2.2187 2.7605 H 0 0 0 0 0 0 2.8582 2.1183 2.8196 H 0 0 0 0 0 0 2.0719 2.6479 1.3709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03967009 > 29.8842 > 5.08321e-05 > 1 > ZINC03967009-785 $$$$ ZINC03968806 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 0.4684 5.7903 0.4742 C 0 0 0 0 0 0 -0.6303 4.8921 0.5145 O 0 0 0 0 0 0 -0.3758 3.5365 0.4619 C 0 0 0 0 0 0 0.9266 2.9810 0.3968 C 0 0 0 0 0 0 1.1250 1.5850 0.3361 C 0 0 0 0 0 0 -0.0058 0.7404 0.3659 C 0 0 0 0 0 0 -1.3041 1.2777 0.4315 C 0 0 0 0 0 0 -1.4979 2.6790 0.4774 C 0 0 0 0 0 0 -2.7361 3.2800 0.5421 O 0 0 0 0 0 0 -3.8988 2.4555 0.5437 C 0 0 0 0 0 0 -5.1481 3.3384 0.6050 C 0 0 0 0 0 0 -6.2694 2.8308 0.5963 O 0 0 0 0 0 0 -4.9577 4.6629 0.6680 N 0 0 0 0 0 0 -6.0370 5.5437 0.7377 N 0 0 0 0 0 0 2.5168 1.0613 0.2923 C 0 0 0 0 0 0 2.9951 0.0456 -0.3108 N 0 0 0 0 0 0 2.0120 -0.5733 -1.1434 O 0 0 0 0 0 0 1.0400 5.6808 -0.4485 H 0 0 0 0 0 0 0.0964 6.8141 0.5107 H 0 0 0 0 0 0 1.1298 5.6502 1.3303 H 0 0 0 0 0 0 1.7976 3.6176 0.3845 H 0 0 0 0 0 0 0.1191 -0.3326 0.3451 H 0 0 0 0 0 0 -2.1341 0.5885 0.4479 H 0 0 0 0 0 0 -3.9452 1.8501 -0.3627 H 0 0 0 0 0 0 -3.9005 1.7909 1.4086 H 0 0 0 0 0 0 -4.0097 5.0209 0.6807 H 0 0 0 0 0 0 -6.2805 5.8437 -0.2044 H 0 0 0 0 0 0 -6.8360 5.0215 1.0999 H 0 0 0 0 0 0 3.2231 1.6631 0.8708 H 0 0 0 0 0 0 2.5107 -1.2572 -1.5691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 M END > ZINC03968806 > 29.7963 > 8.99026e-05 > 1 > ZINC03968806-786 $$$$ ZINC03970323 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -5.1823 0.6225 0.0226 C 0 0 0 0 0 0 -4.7699 2.0668 0.0269 C 0 0 0 0 0 0 -5.5683 3.0770 0.0320 N 0 0 0 0 0 0 -4.8136 4.2060 0.0345 N 0 0 0 0 0 0 -3.4985 3.9676 0.0312 C 0 0 0 0 0 0 -2.5752 4.7840 0.0323 O 0 0 0 0 0 0 -3.3998 2.5038 0.0258 C 0 0 0 0 0 0 -2.3667 1.7221 0.0211 N 0 0 0 0 0 0 -1.1459 2.2559 0.0206 N 0 0 0 0 0 0 0.0183 1.4912 0.0157 C 0 0 0 0 0 0 1.3598 1.8259 0.0143 C 0 0 0 0 0 0 2.1326 0.6529 0.0087 N 0 0 0 0 0 0 1.2376 -0.3288 0.0069 C 0 0 0 0 0 0 -0.0241 0.1073 0.0109 N 0 0 0 0 0 0 -0.8591 -0.4577 0.0105 H 0 0 0 0 0 0 1.9629 3.1907 0.0180 C 0 0 0 0 0 0 1.3251 4.2384 0.0229 O 0 0 0 0 0 0 3.2864 3.1561 0.0153 N 0 0 0 0 0 0 -5.4527 5.5146 0.0404 C 0 0 0 0 0 0 -4.7961 0.1085 0.9029 H 0 0 0 0 0 0 -6.2681 0.5258 0.0243 H 0 0 0 0 0 0 -4.7995 0.1147 -0.8628 H 0 0 0 0 0 0 -1.0420 3.2780 0.0241 H 0 0 0 0 0 0 1.5052 -1.3757 0.0027 H 0 0 0 0 0 0 3.6775 2.2232 0.0113 H 0 0 0 0 0 0 3.8263 4.0016 0.0173 H 0 0 0 0 0 0 -6.5402 5.4325 0.0415 H 0 0 0 0 0 0 -5.1519 6.0780 0.9246 H 0 0 0 0 0 0 -5.1541 6.0849 -0.8401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03970323 > 31.227 > 5.59489e-05 > 1 > ZINC03970323-787 $$$$ ZINC03970323 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.2423 0.6462 -0.0408 C 0 0 0 0 0 0 -4.7595 2.0682 -0.0123 C 0 0 0 0 0 0 -5.5078 3.1154 -0.0175 N 0 0 0 0 0 0 -4.7033 4.2091 0.0162 N 0 0 0 0 0 0 -3.4019 3.9091 0.0397 C 0 0 0 0 0 0 -2.4345 4.6741 0.0593 O 0 0 0 0 0 0 -3.3700 2.4415 0.0255 C 0 0 0 0 0 0 -2.3602 1.6214 0.0386 N 0 0 0 0 0 0 -1.1229 2.1238 0.0925 N 0 0 0 0 0 0 -0.0010 1.3831 0.0839 C 0 0 0 0 0 0 1.3140 1.7746 0.1195 C 0 0 0 0 0 0 1.2529 -0.4400 0.0391 C 0 0 0 0 0 0 -0.0115 0.0188 0.0243 N 0 0 0 0 0 0 -0.8613 -0.5342 -0.0110 H 0 0 0 0 0 0 1.8640 3.1706 0.2205 C 0 0 0 0 0 0 1.1841 4.0859 0.6558 O 0 0 0 0 0 0 3.1046 3.3836 -0.2157 N 0 0 0 0 0 0 -5.2850 5.5450 0.0105 C 0 0 0 0 0 0 -4.9056 0.1046 0.8431 H 0 0 0 0 0 0 -6.3319 0.6059 -0.0629 H 0 0 0 0 0 0 -4.8704 0.1279 -0.9246 H 0 0 0 0 0 0 -1.0124 3.1473 0.1619 H 0 0 0 0 0 0 1.5514 -1.4770 0.0203 H 0 0 0 0 0 0 3.6623 2.7063 -0.7043 H 0 0 0 0 0 0 3.4282 4.3403 -0.1438 H 0 0 0 0 0 0 -6.3691 5.5127 0.1273 H 0 0 0 0 0 0 -4.8749 6.1436 0.8253 H 0 0 0 0 0 0 -5.0580 6.0526 -0.9277 H 0 0 0 0 0 0 2.0681 0.6314 0.1025 N 0 3 0 0 0 0 3.0769 0.6072 0.1865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 29 2 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03970323 > 80.0173 > 0.000119257 > 1 > ZINC03970323-788 $$$$ ZINC03970323 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -5.2018 0.6389 0.0987 C 0 0 0 0 0 0 -4.7741 2.0785 0.0718 C 0 0 0 0 0 0 -5.5598 3.0990 0.0821 N 0 0 0 0 0 0 -4.7909 4.2182 0.0487 N 0 0 0 0 0 0 -3.4790 3.9634 0.0177 C 0 0 0 0 0 0 -2.5468 4.7706 -0.0091 O 0 0 0 0 0 0 -3.3996 2.4979 0.0297 C 0 0 0 0 0 0 -2.3809 1.7016 0.0110 N 0 0 0 0 0 0 -1.1489 2.2042 -0.0395 N 0 0 0 0 0 0 0.0053 1.4098 -0.0558 C 0 0 0 0 0 0 1.3206 1.8327 -0.1012 C 0 0 0 0 0 0 2.0753 0.6683 -0.1178 N 0 0 0 0 0 0 1.2287 -0.3616 -0.0658 C 0 0 0 0 0 0 -0.0409 0.0118 -0.0180 N 0 0 0 0 0 0 3.0739 0.6087 -0.2229 H 0 0 0 0 0 0 1.9790 3.1526 -0.1603 C 0 0 0 0 0 0 1.3832 4.1494 -0.5428 O 0 0 0 0 0 0 3.2341 3.2360 0.2704 N 0 0 0 0 0 0 -5.4137 5.5345 0.0538 C 0 0 0 0 0 0 -4.7959 0.1333 0.9752 H 0 0 0 0 0 0 -6.2878 0.5521 0.1291 H 0 0 0 0 0 0 -4.8438 0.1146 -0.7876 H 0 0 0 0 0 0 -1.0074 3.2156 -0.0954 H 0 0 0 0 0 0 1.5405 -1.3962 -0.0766 H 0 0 0 0 0 0 3.6873 2.4595 0.7155 H 0 0 0 0 0 0 3.6555 4.1516 0.2499 H 0 0 0 0 0 0 -6.5021 5.4655 0.0537 H 0 0 0 0 0 0 -5.1064 6.0938 0.9382 H 0 0 0 0 0 0 -5.1074 6.1007 -0.8267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03970323 > 16.4288 > 0.000147916 > 1 > ZINC03970323-789 $$$$ ZINC03970535 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.5514 1.1398 -2.9598 C 0 0 0 0 0 0 3.1136 2.0548 -1.9067 N 0 0 0 0 0 0 4.2133 2.6885 -1.1804 C 0 0 0 0 0 0 1.8092 2.3202 -1.6479 C 0 0 0 0 0 0 0.7981 1.9627 -2.5711 C 0 0 0 0 0 0 -0.5575 2.2285 -2.2993 C 0 0 0 0 0 0 -0.9311 2.8513 -1.0891 C 0 0 0 0 0 0 0.0678 3.2299 -0.1718 C 0 0 0 0 0 0 1.4227 2.9630 -0.4478 C 0 0 0 0 0 0 -2.3530 3.1087 -0.7702 C 0 0 0 0 0 0 -3.3029 2.2448 -0.5820 N 0 0 0 0 0 0 -2.7522 0.9767 -0.6049 N 0 0 0 0 0 0 -3.5169 -0.1258 -0.4595 C 0 0 0 0 0 0 -5.3989 -0.8307 -0.1154 H 0 0 0 0 0 0 -2.8678 -1.4402 -0.5059 C 0 0 0 0 0 0 -3.4453 -2.6427 0.0016 C 0 0 0 0 0 0 -2.6598 -3.6569 -0.2272 N 0 0 0 0 0 0 -1.5398 -3.0993 -0.8656 O 0 0 0 0 0 0 -1.6983 -1.7121 -1.0272 N 0 0 0 0 0 0 -4.6971 -2.7977 0.6160 N 0 0 0 0 0 0 3.4905 1.6228 -3.9361 H 0 0 0 0 0 0 4.5819 0.8123 -2.8134 H 0 0 0 0 0 0 2.9350 0.2402 -2.9799 H 0 0 0 0 0 0 4.3487 2.2211 -0.2043 H 0 0 0 0 0 0 5.1585 2.6132 -1.7204 H 0 0 0 0 0 0 4.0213 3.7519 -1.0304 H 0 0 0 0 0 0 1.0514 1.4967 -3.5121 H 0 0 0 0 0 0 -1.3003 1.9637 -3.0390 H 0 0 0 0 0 0 -0.1912 3.7228 0.7552 H 0 0 0 0 0 0 2.1606 3.2551 0.2849 H 0 0 0 0 0 0 -2.6246 4.1622 -0.6796 H 0 0 0 0 0 0 -1.7508 0.8764 -0.7558 H 0 0 0 0 0 0 -4.6264 -2.6837 1.6210 H 0 0 0 0 0 0 -4.9963 -3.7618 0.5014 H 0 0 0 0 0 0 -4.8481 0.0088 -0.2957 N 0 3 0 0 0 0 -5.2747 0.9258 -0.2940 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 15 1 0 0 0 13 35 2 0 0 0 14 35 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03970535 > 55.5838 > 0.000105817 > 1 > ZINC03970535-790 $$$$ ZINC03970889 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1130 2.1319 0.3773 C 0 0 0 0 0 0 -0.6995 3.0579 1.0591 C 0 0 0 0 0 0 -0.8384 3.0003 2.4641 C 0 0 0 0 0 0 -0.1338 2.0017 3.1746 C 0 0 0 0 0 0 0.6824 1.0757 2.4963 C 0 0 0 0 0 0 0.7984 1.1272 1.0933 C 0 0 0 0 0 0 1.6289 0.1279 0.3870 C 0 0 0 0 0 0 1.2392 -0.8016 -0.4300 N 0 0 0 0 0 0 -0.1444 -0.8134 -0.4614 N 0 0 0 0 0 0 -0.8114 -1.6973 -1.2402 C 0 0 0 0 0 0 -0.5136 -3.2421 -2.5898 H 0 0 0 0 0 0 -2.1634 -1.6822 -1.2374 N 0 0 0 0 0 0 -3.0907 -2.5017 -1.9634 N 0 3 0 0 0 0 -2.6185 -3.3519 -2.7074 O 0 0 0 0 0 0 -4.2658 -2.2488 -1.7498 O 0 5 0 0 0 0 -1.6328 3.8861 3.1046 N 0 0 0 0 0 0 -2.2961 3.6350 4.3874 C 0 0 0 0 0 0 -1.6929 4.5124 5.5010 C 0 0 0 0 0 0 -1.8024 5.8826 5.1304 O 0 0 0 0 0 0 -1.1056 6.1649 3.9208 C 0 0 0 0 0 0 -1.6798 5.3130 2.7699 C 0 0 0 0 0 0 0.2150 2.2112 -0.6964 H 0 0 0 0 0 0 -1.2246 3.8121 0.4905 H 0 0 0 0 0 0 -0.1912 1.9480 4.2521 H 0 0 0 0 0 0 1.2173 0.3284 3.0667 H 0 0 0 0 0 0 2.7007 0.1878 0.5865 H 0 0 0 0 0 0 -0.6177 -0.1387 0.1314 H 0 0 0 0 0 0 -2.6790 -1.0310 -0.6667 H 0 0 0 0 0 0 -3.3560 3.8720 4.2819 H 0 0 0 0 0 0 -2.2556 2.5825 4.6670 H 0 0 0 0 0 0 -0.6491 4.2519 5.6835 H 0 0 0 0 0 0 -2.2297 4.3556 6.4369 H 0 0 0 0 0 0 -0.0393 5.9723 4.0505 H 0 0 0 0 0 0 -1.2105 7.2257 3.6918 H 0 0 0 0 0 0 -1.1227 5.5355 1.8602 H 0 0 0 0 0 0 -2.7149 5.6013 2.5802 H 0 0 0 0 0 0 -0.0809 -2.5508 -1.9820 N 0 3 0 0 0 0 0.9306 -2.4979 -1.9240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 12 1 0 0 0 10 37 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 37 38 1 0 0 0 M CHG 3 13 1 15 -1 37 1 M END > ZINC03970889 > 50.0905 > 0.00010969 > 1 > ZINC03970889-791 $$$$ ZINC03971417 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.8616 1.1055 -0.0129 C 0 0 0 0 0 0 -1.9500 1.9213 0.6611 C 0 0 0 0 0 0 -1.8918 3.1169 1.2742 C 0 0 0 0 0 0 -3.2362 3.3855 1.8092 C 0 0 0 0 0 0 -3.6617 4.3563 2.4323 O 0 0 0 0 0 0 -3.9841 2.3042 1.4778 N 0 0 0 0 0 0 -3.2151 1.4246 0.7525 N 0 0 0 0 0 0 -3.4638 0.4477 0.6796 H 0 0 0 0 0 0 -5.3642 2.0500 1.7283 C 0 0 0 0 0 0 -6.1219 1.3109 0.7914 C 0 0 0 0 0 0 -7.4825 1.0330 1.0309 C 0 0 0 0 0 0 -8.1149 1.4808 2.2136 C 0 0 0 0 0 0 -7.3530 2.2134 3.1523 C 0 0 0 0 0 0 -5.9927 2.4934 2.9148 C 0 0 0 0 0 0 -9.5417 1.1874 2.4637 N 0 3 0 0 0 0 -10.0427 1.5945 3.5068 O 0 0 0 0 0 0 -10.1563 0.5456 1.6176 O 0 5 0 0 0 0 -0.6298 3.9221 1.3550 C 0 0 0 0 0 0 -0.3161 5.0471 1.8750 N 0 0 0 0 0 0 -1.2501 5.9004 2.5858 C 0 0 0 0 0 0 -0.5201 7.1654 3.0574 C 0 0 0 0 0 0 0.2050 7.6571 1.9544 O 0 0 0 0 0 0 -1.2475 0.1563 -0.3862 H 0 0 0 0 0 0 -0.0545 0.8891 0.6883 H 0 0 0 0 0 0 -0.4440 1.6531 -0.8588 H 0 0 0 0 0 0 -5.6736 0.9670 -0.1293 H 0 0 0 0 0 0 -8.0465 0.4745 0.2974 H 0 0 0 0 0 0 -7.8133 2.5661 4.0643 H 0 0 0 0 0 0 -5.4391 3.0514 3.6567 H 0 0 0 0 0 0 0.1831 3.4007 0.8438 H 0 0 0 0 0 0 -2.0702 6.2003 1.9303 H 0 0 0 0 0 0 -1.6662 5.3944 3.4584 H 0 0 0 0 0 0 -1.2162 7.9185 3.4290 H 0 0 0 0 0 0 0.1745 6.9266 3.8640 H 0 0 0 0 0 0 0.4794 6.8659 1.5004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03971417 > 62.1969 > 8.41287e-05 > 1 > ZINC03971417-792 $$$$ ZINC03971452 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.2239 9.3991 -4.7212 C 0 0 0 0 0 0 3.2577 8.4930 -3.9551 C 0 0 0 0 0 0 4.0010 7.5039 -3.2664 O 0 0 0 0 0 0 3.3637 6.5853 -2.5182 C 0 0 0 0 0 0 2.1317 6.5517 -2.3932 O 0 0 0 0 0 0 4.2740 5.6333 -1.8756 C 0 0 0 0 0 0 3.8843 4.6751 -0.9586 C 0 0 0 0 0 0 5.0113 3.9288 -0.6668 N 0 0 0 0 0 0 5.0569 3.1384 -0.0390 H 0 0 0 0 0 0 6.0161 4.4614 -1.3680 C 0 0 0 0 0 0 5.6460 5.4925 -2.1213 N 0 0 0 0 0 0 2.6475 4.3997 -0.3880 N 0 0 0 0 0 0 2.2755 3.1847 -0.0064 N 0 0 0 0 0 0 1.0285 2.8304 -0.0751 C 0 0 0 0 0 0 -0.1562 3.4475 -0.6814 C 0 0 0 0 0 0 -1.2610 2.8101 -0.5275 N 0 0 0 0 0 0 -0.8745 1.7001 0.1767 N 0 0 0 0 0 0 0.4373 1.6150 0.4730 C 0 0 0 0 0 0 1.0165 0.7106 1.0783 O 0 0 0 0 0 0 -1.8748 0.7035 0.5356 C 0 0 0 0 0 0 -0.0597 4.6378 -1.3899 N 0 0 0 0 0 0 3.6830 10.1737 -5.2644 H 0 0 0 0 0 0 4.9210 9.8897 -4.0415 H 0 0 0 0 0 0 4.8065 8.8265 -5.4432 H 0 0 0 0 0 0 2.5587 8.0183 -4.6452 H 0 0 0 0 0 0 2.6733 9.0797 -3.2448 H 0 0 0 0 0 0 7.0294 4.0873 -1.3331 H 0 0 0 0 0 0 1.9399 5.1180 -0.5222 H 0 0 0 0 0 0 -1.8844 0.5478 1.6152 H 0 0 0 0 0 0 -2.8759 1.0069 0.2271 H 0 0 0 0 0 0 -1.6454 -0.2505 0.0594 H 0 0 0 0 0 0 0.7805 4.9591 -1.8594 H 0 0 0 0 0 0 -0.8829 5.0415 -1.8098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03971452 > 84.7941 > 9.15833e-05 > 1 > ZINC03971452-793 $$$$ ZINC03971452 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.7935 9.7717 -4.3631 C 0 0 0 0 0 0 3.6594 8.8334 -3.9420 C 0 0 0 0 0 0 4.2045 7.7216 -3.2455 O 0 0 0 0 0 0 3.3772 6.7676 -2.7799 C 0 0 0 0 0 0 2.1541 6.7683 -2.9138 O 0 0 0 0 0 0 4.1198 5.6923 -2.0775 C 0 0 0 0 0 0 3.6418 4.5731 -1.4489 C 0 0 0 0 0 0 4.7220 3.8876 -0.9655 N 0 0 0 0 0 0 4.6476 3.0184 -0.4430 H 0 0 0 0 0 0 5.8491 4.5539 -1.2720 C 0 0 0 0 0 0 2.3744 4.1506 -1.2825 N 0 0 0 0 0 0 2.0902 3.0818 -0.5355 N 0 0 0 0 0 0 0.8749 2.6787 -0.3085 C 0 0 0 0 0 0 -0.4302 3.0670 -0.8361 C 0 0 0 0 0 0 -1.4431 2.4596 -0.3332 N 0 0 0 0 0 0 -0.8634 1.5932 0.5577 N 0 0 0 0 0 0 0.4810 1.6386 0.6312 C 0 0 0 0 0 0 1.2327 0.9615 1.3350 O 0 0 0 0 0 0 -1.7127 0.6979 1.3338 C 0 0 0 0 0 0 -0.5250 4.0223 -1.8341 N 0 0 0 0 0 0 4.3987 10.6348 -4.9004 H 0 0 0 0 0 0 5.3418 10.1458 -3.4982 H 0 0 0 0 0 0 5.5011 9.2693 -5.0231 H 0 0 0 0 0 0 3.1108 8.4904 -4.8208 H 0 0 0 0 0 0 2.9523 9.3640 -3.3019 H 0 0 0 0 0 0 6.8540 4.2552 -1.0145 H 0 0 0 0 0 0 1.6276 4.7965 -1.5396 H 0 0 0 0 0 0 -1.5377 0.8376 2.4015 H 0 0 0 0 0 0 -2.7712 0.8746 1.1386 H 0 0 0 0 0 0 -1.4911 -0.3418 1.0898 H 0 0 0 0 0 0 0.1451 4.0345 -2.5862 H 0 0 0 0 0 0 -1.4497 4.2574 -2.1685 H 0 0 0 0 0 0 5.4843 5.6580 -1.9527 N 0 3 0 0 0 0 6.1018 6.3725 -2.3252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 33 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03971452 > 107.029 > 9.01597e-05 > 1 > ZINC03971452-794 $$$$ ZINC03971457 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.2945 4.5420 -0.0196 C 0 0 0 0 0 0 3.7750 4.7244 -0.0080 C 0 0 0 0 0 0 3.1571 3.4503 -0.0093 O 0 0 0 0 0 0 1.8119 3.3616 -0.0001 C 0 0 0 0 0 0 1.0795 4.3545 0.0097 O 0 0 0 0 0 0 1.3293 1.9779 -0.0028 C 0 0 0 0 0 0 0.0012 1.5789 0.0049 C 0 0 0 0 0 0 0.0159 0.1943 -0.0015 N 0 0 0 0 0 0 -0.7917 -0.4080 0.0016 H 0 0 0 0 0 0 1.2952 -0.1847 -0.0124 C 0 0 0 0 0 0 2.1433 0.8347 -0.0139 N 0 0 0 0 0 0 -1.1964 2.2941 0.0168 N 0 0 0 0 0 0 -2.4016 1.7224 0.0228 N 0 0 0 0 0 0 -3.4497 2.4862 0.0338 C 0 0 0 0 0 0 -4.8324 2.0662 0.0417 C 0 0 0 0 0 0 -5.7162 2.9987 0.0524 N 0 0 0 0 0 0 -4.9462 4.1355 0.0522 N 0 0 0 0 0 0 -3.6122 3.9416 0.0418 C 0 0 0 0 0 0 -2.7177 4.7904 0.0394 O 0 0 0 0 0 0 -5.5992 5.4378 0.0631 C 0 0 0 0 0 0 -5.1001 0.7104 0.0373 N 0 0 0 0 0 0 5.6270 3.9863 0.8573 H 0 0 0 0 0 0 5.6145 3.9942 -0.9061 H 0 0 0 0 0 0 5.8012 5.5068 -0.0189 H 0 0 0 0 0 0 3.4562 5.2919 -0.8835 H 0 0 0 0 0 0 3.4686 5.2841 0.8769 H 0 0 0 0 0 0 1.6117 -1.2179 -0.0193 H 0 0 0 0 0 0 -1.1209 3.3197 0.0210 H 0 0 0 0 0 0 -6.6857 5.3443 0.0687 H 0 0 0 0 0 0 -5.3013 6.0032 0.9470 H 0 0 0 0 0 0 -5.3112 6.0129 -0.8178 H 0 0 0 0 0 0 -4.3690 0.0157 0.0288 H 0 0 0 0 0 0 -6.0360 0.3375 0.0422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC03971457 > 79.4276 > 8.82175e-05 > 1 > ZINC03971457-795 $$$$ ZINC03971457 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.2604 4.5208 -0.0196 C 0 0 0 0 0 0 3.7433 4.7269 -0.0079 C 0 0 0 0 0 0 3.0974 3.4614 -0.0089 O 0 0 0 0 0 0 1.7506 3.4144 0.0005 C 0 0 0 0 0 0 1.0182 4.3992 0.0102 O 0 0 0 0 0 0 1.2539 2.0151 -0.0022 C 0 0 0 0 0 0 -0.0302 1.5343 0.0049 C 0 0 0 0 0 0 0.0484 0.1702 -0.0018 N 0 0 0 0 0 0 -0.7608 -0.4405 0.0012 H 0 0 0 0 0 0 1.3405 -0.2038 -0.0128 C 0 0 0 0 0 0 -1.1961 2.2037 0.0163 N 0 0 0 0 0 0 -2.4071 1.6349 0.0223 N 0 0 0 0 0 0 -3.4456 2.4206 0.0334 C 0 0 0 0 0 0 -4.8453 2.0513 0.0417 C 0 0 0 0 0 0 -5.6907 3.0182 0.0523 N 0 0 0 0 0 0 -4.8811 4.1265 0.0517 N 0 0 0 0 0 0 -3.5566 3.8826 0.0411 C 0 0 0 0 0 0 -2.6237 4.6914 0.0382 O 0 0 0 0 0 0 -5.4893 5.4511 0.0624 C 0 0 0 0 0 0 -5.1779 0.7097 0.0378 N 0 0 0 0 0 0 5.5930 3.9674 0.8588 H 0 0 0 0 0 0 5.5805 3.9752 -0.9075 H 0 0 0 0 0 0 5.7779 5.4809 -0.0190 H 0 0 0 0 0 0 3.4362 5.3027 -0.8827 H 0 0 0 0 0 0 3.4487 5.2949 0.8762 H 0 0 0 0 0 0 1.7118 -1.2171 -0.0200 H 0 0 0 0 0 0 -1.1526 3.2342 0.0207 H 0 0 0 0 0 0 -6.5787 5.3948 0.0682 H 0 0 0 0 0 0 -5.1740 6.0071 0.9462 H 0 0 0 0 0 0 -5.1839 6.0169 -0.8187 H 0 0 0 0 0 0 -4.5047 -0.0378 0.0293 H 0 0 0 0 0 0 -6.1392 0.4008 0.0432 H 0 0 0 0 0 0 2.0789 0.9218 -0.0131 N 0 3 0 0 0 0 3.0920 0.9875 -0.0200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 26 1 0 0 0 10 33 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC03971457 > 98.7564 > 8.83198e-05 > 1 > ZINC03971457-796 $$$$ ZINC03971479 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.2958 6.6028 2.6361 C 0 0 0 0 0 0 0.8262 5.2860 2.2362 N 0 0 0 0 0 0 1.5979 4.3098 1.7545 C 0 0 0 0 0 0 2.8127 4.4204 1.5936 O 0 0 0 0 0 0 0.8251 3.0708 1.4329 C 0 0 0 0 0 0 1.3140 1.8821 0.9209 C 0 0 0 0 0 0 0.2187 1.0435 0.7980 N 0 0 0 0 0 0 0.2320 0.0963 0.4522 H 0 0 0 0 0 0 -0.8499 1.7219 1.2208 C 0 0 0 0 0 0 -0.5626 2.9552 1.6206 N 0 0 0 0 0 0 2.5933 1.4664 0.5586 N 0 0 0 0 0 0 2.8561 0.2513 0.0744 N 0 0 0 0 0 0 4.0577 -0.1180 -0.2583 C 0 0 0 0 0 0 4.1178 -1.4576 -0.7541 C 0 0 0 0 0 0 4.2433 -2.5362 -1.1661 N 0 0 0 0 0 0 5.2922 0.7441 -0.1499 C 0 0 0 0 0 0 5.2693 1.9025 0.2740 O 0 0 0 0 0 0 6.4468 0.1781 -0.5462 N 0 0 0 0 0 0 7.7269 0.8749 -0.5052 C 0 0 0 0 0 0 2.0330 6.5209 3.4362 H 0 0 0 0 0 0 1.7612 7.1166 1.7937 H 0 0 0 0 0 0 0.4646 7.2102 2.9939 H 0 0 0 0 0 0 -0.1527 5.0386 2.3084 H 0 0 0 0 0 0 -1.8489 1.3100 1.2367 H 0 0 0 0 0 0 3.3686 2.1353 0.6729 H 0 0 0 0 0 0 6.4593 -0.7718 -0.8927 H 0 0 0 0 0 0 8.5260 0.2301 -0.8713 H 0 0 0 0 0 0 7.7002 1.7719 -1.1265 H 0 0 0 0 0 0 7.9717 1.1767 0.5147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03971479 > 65.4671 > 0.000186422 > 1 > ZINC03971479-797 $$$$ ZINC03971479 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 1.6247 6.5312 2.4232 C 0 0 0 0 0 0 0.9530 5.2992 2.0212 N 0 0 0 0 0 0 1.5883 4.1183 1.9691 C 0 0 0 0 0 0 2.7791 3.9919 2.2264 O 0 0 0 0 0 0 0.7754 2.9308 1.5313 C 0 0 0 0 0 0 1.2224 1.7673 0.9571 C 0 0 0 0 0 0 0.1306 0.9686 0.7658 N 0 0 0 0 0 0 0.1753 0.0418 0.3547 H 0 0 0 0 0 0 -0.9692 1.5972 1.2176 C 0 0 0 0 0 0 2.4677 1.3997 0.6065 N 0 0 0 0 0 0 2.7785 0.2325 0.0297 N 0 0 0 0 0 0 4.0025 -0.0698 -0.3134 C 0 0 0 0 0 0 4.1248 -1.3726 -0.8934 C 0 0 0 0 0 0 4.1755 -2.4338 -1.3581 N 0 0 0 0 0 0 5.1941 0.8417 -0.1345 C 0 0 0 0 0 0 5.0957 1.9837 0.3253 O 0 0 0 0 0 0 6.3872 0.3467 -0.5095 N 0 0 0 0 0 0 7.6301 1.1024 -0.3995 C 0 0 0 0 0 0 2.0265 6.4462 3.4348 H 0 0 0 0 0 0 2.4538 6.7604 1.7507 H 0 0 0 0 0 0 0.9317 7.3728 2.4036 H 0 0 0 0 0 0 0.0052 5.3917 1.6976 H 0 0 0 0 0 0 -1.9731 1.2006 1.2125 H 0 0 0 0 0 0 3.2377 2.0615 0.8045 H 0 0 0 0 0 0 6.4671 -0.5886 -0.8861 H 0 0 0 0 0 0 8.4719 0.5087 -0.7570 H 0 0 0 0 0 0 7.5838 2.0174 -0.9927 H 0 0 0 0 0 0 7.8267 1.3802 0.6375 H 0 0 0 0 0 0 -0.5797 2.7971 1.6918 N 0 3 0 0 0 0 -1.1773 3.4750 2.1497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 29 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 29 30 1 0 0 0 M CHG 1 29 1 M END > ZINC03971479 > 108.731 > 6.44864e-05 > 1 > ZINC03971479-798 $$$$ ZINC03971479 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.4062 6.6171 2.4672 C 0 0 0 0 0 0 0.8426 5.3332 2.0727 N 0 0 0 0 0 0 1.5676 4.2096 1.9872 C 0 0 0 0 0 0 2.7739 4.1881 2.2099 O 0 0 0 0 0 0 0.8582 2.9889 1.5516 C 0 0 0 0 0 0 1.2566 1.8028 0.9652 C 0 0 0 0 0 0 0.1474 0.9723 0.7745 N 0 0 0 0 0 0 -1.1178 3.5111 2.2054 H 0 0 0 0 0 0 -0.8706 1.6621 1.2653 C 0 0 0 0 0 0 -0.5118 2.8566 1.7392 N 0 0 0 0 0 0 2.5515 1.4249 0.5862 N 0 0 0 0 0 0 2.8366 0.2522 0.0172 N 0 0 0 0 0 0 4.0417 -0.0835 -0.3285 C 0 0 0 0 0 0 4.1223 -1.3893 -0.9069 C 0 0 0 0 0 0 4.2895 -2.4349 -1.3861 N 0 0 0 0 0 0 5.2665 0.7841 -0.1587 C 0 0 0 0 0 0 5.2279 1.9263 0.3083 O 0 0 0 0 0 0 6.4330 0.2417 -0.5537 N 0 0 0 0 0 0 7.7081 0.9416 -0.4587 C 0 0 0 0 0 0 1.8426 6.5569 3.4656 H 0 0 0 0 0 0 2.1906 6.9227 1.7725 H 0 0 0 0 0 0 0.6361 7.3882 2.4750 H 0 0 0 0 0 0 -0.1164 5.3114 1.7720 H 0 0 0 0 0 0 -1.8832 1.2856 1.2895 H 0 0 0 0 0 0 3.3057 2.0913 0.7840 H 0 0 0 0 0 0 6.4549 -0.6946 -0.9353 H 0 0 0 0 0 0 8.5176 0.3145 -0.8323 H 0 0 0 0 0 0 7.6897 1.8618 -1.0452 H 0 0 0 0 0 0 7.9294 1.2043 0.5773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03971479 > 44.2716 > 7.90267e-05 > 1 > ZINC03971479-799 $$$$ ZINC03974355 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.5663 0.4239 -3.0489 C 0 0 0 0 0 0 3.4853 1.3467 -3.0526 O 0 0 0 0 0 0 2.3493 1.0140 -2.3471 C 0 0 0 0 0 0 2.0343 -0.3121 -1.9725 C 0 0 0 0 0 0 0.8757 -0.6177 -1.2213 C 0 0 0 0 0 0 -0.0068 0.4407 -0.8708 C 0 0 0 0 0 0 0.2922 1.7595 -1.2769 C 0 0 0 0 0 0 1.4644 2.0589 -2.0092 C 0 0 0 0 0 0 1.8074 3.3303 -2.4187 O 0 0 0 0 0 0 0.9516 4.4104 -2.0770 C 0 0 0 0 0 0 -1.2425 0.2181 -0.0960 N 0 3 0 0 0 0 -2.2527 0.8030 -0.4697 O 0 0 0 0 0 0 -1.1993 -0.5148 0.8854 O 0 5 0 0 0 0 0.5800 -2.0380 -0.8781 C 0 0 0 0 0 0 1.3679 -2.9575 -0.4848 N 0 0 0 0 0 0 2.6876 -2.6964 -0.1170 N 0 0 0 0 0 0 3.7211 -3.4943 -0.4315 C 0 0 0 0 0 0 4.8736 -3.0324 0.0132 N 0 0 0 0 0 0 4.5111 -1.8731 0.6681 N 0 0 0 0 0 0 3.2242 -1.6757 0.6061 N 0 0 0 0 0 0 3.5462 -4.6537 -1.1632 N 0 0 0 0 0 0 4.3479 -0.4461 -3.6690 H 0 0 0 0 0 0 5.4516 0.9068 -3.4622 H 0 0 0 0 0 0 4.8131 0.0936 -2.0382 H 0 0 0 0 0 0 2.6869 -1.1199 -2.2655 H 0 0 0 0 0 0 -0.4026 2.5370 -0.9989 H 0 0 0 0 0 0 1.3712 5.3373 -2.4682 H 0 0 0 0 0 0 -0.0401 4.2882 -2.5145 H 0 0 0 0 0 0 0.8609 4.5214 -0.9957 H 0 0 0 0 0 0 -0.4709 -2.3118 -1.0043 H 0 0 0 0 0 0 2.6082 -5.0082 -1.2675 H 0 0 0 0 0 0 4.3073 -5.3119 -1.2072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03974355 > -4.58342 > 9.17833e-05 > 1 > ZINC03974355-800 $$$$ ZINC03976056 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 0.7932 3.0795 -1.2244 C 0 0 0 0 0 0 0.9844 1.6263 -0.8418 C 0 0 0 0 0 0 -0.1357 0.8164 -0.5554 C 0 0 0 0 0 0 0.0433 -0.5357 -0.2005 C 0 0 0 0 0 0 1.3438 -1.0719 -0.1322 C 0 0 0 0 0 0 2.4662 -0.2662 -0.4050 C 0 0 0 0 0 0 2.2852 1.0841 -0.7636 C 0 0 0 0 0 0 1.5711 -2.8020 0.2785 S 0 0 0 0 0 0 2.8986 -2.9779 0.8848 O 0 0 0 0 0 0 0.3640 -3.2999 0.9529 O 0 0 0 0 0 0 1.6201 -3.5699 -1.2594 N 0 0 1 0 0 0 2.6378 -3.2164 -2.1517 N 0 0 0 0 0 0 2.2902 -2.5027 -3.1779 C 0 0 0 0 0 0 0.8400 -2.1330 -3.4666 C 0 0 0 0 0 0 3.3966 -2.0589 -4.0333 C 0 0 0 0 0 0 3.1077 -1.2659 -5.0895 C 0 0 0 0 0 0 4.7055 -2.4354 -3.7432 N 0 0 0 0 0 0 5.7644 -1.8729 -4.4794 O 0 0 0 0 0 0 0.8463 3.7120 -0.3379 H 0 0 0 0 0 0 1.5659 3.4024 -1.9230 H 0 0 0 0 0 0 -0.1754 3.2358 -1.7003 H 0 0 0 0 0 0 -1.1342 1.2271 -0.6061 H 0 0 0 0 0 0 -0.8073 -1.1656 0.0166 H 0 0 0 0 0 0 3.4569 -0.6946 -0.3505 H 0 0 0 0 0 0 3.1486 1.6979 -0.9791 H 0 0 0 0 0 0 1.6136 -4.5778 -1.1118 H 0 0 0 0 0 0 0.6729 -1.0762 -3.2590 H 0 0 0 0 0 0 0.6016 -2.3125 -4.5141 H 0 0 0 0 0 0 0.0979 -2.6992 -2.9069 H 0 0 0 0 0 0 3.8861 -0.9050 -5.7454 H 0 0 0 0 0 0 2.1107 -0.9400 -5.3417 H 0 0 0 0 0 0 4.9725 -2.8329 -2.8465 H 0 0 0 0 0 0 5.9620 -2.4906 -5.1697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03976056 > 12.9663 > 0.000218681 > 1 > 11_R_8_12_26 > 11_R_8_12_26 > ZINC03976056-801 $$$$ ZINC03976058 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -6.8410 0.0987 -5.3141 C 0 0 0 0 0 0 -5.8833 -0.1967 -4.1783 C 0 0 0 0 0 0 -4.9028 -1.2018 -4.3247 C 0 0 0 0 0 0 -4.0138 -1.4802 -3.2671 C 0 0 0 0 0 0 -4.1092 -0.7515 -2.0659 C 0 0 0 0 0 0 -5.0874 0.2499 -1.9114 C 0 0 0 0 0 0 -5.9756 0.5274 -2.9700 C 0 0 0 0 0 0 -2.9798 -1.1081 -0.7212 S 0 0 0 0 0 0 -2.5022 -2.4926 -0.8436 O 0 0 0 0 0 0 -3.5687 -0.6267 0.5376 O 0 0 0 0 0 0 -1.6404 -0.0934 -1.0673 N 0 0 1 0 0 0 -1.8314 1.2870 -1.0568 N 0 0 0 0 0 0 -0.9814 1.9791 -0.3668 C 0 0 0 0 0 0 -1.0215 3.4432 -0.7105 C 0 0 0 0 0 0 0.0107 1.5081 0.6223 C 0 0 0 0 0 0 -0.2282 0.4078 1.3763 C 0 0 0 0 0 0 1.1240 2.3041 0.8791 N 0 0 0 0 0 0 2.1116 1.8365 1.7645 O 0 0 0 0 0 0 -7.7299 -0.5268 -5.2290 H 0 0 0 0 0 0 -7.1534 1.1433 -5.2998 H 0 0 0 0 0 0 -6.3737 -0.0981 -6.2796 H 0 0 0 0 0 0 -4.8289 -1.7637 -5.2448 H 0 0 0 0 0 0 -3.2600 -2.2478 -3.3665 H 0 0 0 0 0 0 -5.1463 0.7976 -0.9821 H 0 0 0 0 0 0 -6.7261 1.2953 -2.8484 H 0 0 0 0 0 0 -0.8619 -0.3366 -0.4512 H 0 0 0 0 0 0 -0.2231 3.6959 -1.4076 H 0 0 0 0 0 0 -1.9685 3.7277 -1.1722 H 0 0 0 0 0 0 -0.9055 4.0557 0.1836 H 0 0 0 0 0 0 -1.1265 -0.1861 1.3148 H 0 0 0 0 0 0 0.4771 0.0698 2.1214 H 0 0 0 0 0 0 1.4528 3.0280 0.2486 H 0 0 0 0 0 0 1.8753 2.1594 2.6238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC03976058 > 24.8714 > 0.000116783 > 1 > 11_R_8_12_26 > 11_R_8_12_26 > ZINC03976058-802 $$$$ ZINC03976226 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4296 0.4242 -3.3205 C 0 0 0 0 0 0 0.6078 0.8250 -2.2948 C 0 0 0 0 0 0 0.4220 1.9806 -1.4459 C 0 0 0 0 0 0 1.3368 2.3303 -0.5222 C 0 0 0 0 0 0 2.5559 1.5673 -0.3300 C 0 0 0 0 0 0 3.4473 1.8737 0.5533 N 0 0 0 0 0 0 4.5892 1.0988 0.7220 C 0 0 0 0 0 0 4.8480 0.0115 -0.0618 C 0 0 0 0 0 0 3.8809 -0.3152 -1.1352 C 0 0 0 0 0 0 4.0950 -1.1848 -1.9888 O 0 0 0 0 0 0 2.7364 0.4401 -1.1813 N 0 0 0 0 0 0 1.7374 0.1132 -2.1347 C 0 0 0 0 0 0 6.0770 -0.8179 0.2279 C 0 0 0 0 0 0 6.4872 -1.9729 -0.1397 N 0 0 0 0 0 0 5.4754 -2.7875 -0.7411 O 0 0 0 0 0 0 5.3743 1.5703 1.7736 N 0 0 0 0 0 0 5.0599 2.5321 2.8174 C 0 0 0 0 0 0 5.3039 1.8767 4.1791 C 0 0 0 0 0 0 6.6304 1.3751 4.1974 O 0 0 0 0 0 0 -1.1685 1.2129 -3.4651 H 0 0 0 0 0 0 0.0413 0.2228 -4.2834 H 0 0 0 0 0 0 -0.9510 -0.4777 -2.9986 H 0 0 0 0 0 0 -0.4708 2.5798 -1.5526 H 0 0 0 0 0 0 1.1372 3.2042 0.0795 H 0 0 0 0 0 0 1.9246 -0.7670 -2.7353 H 0 0 0 0 0 0 6.7453 -0.3056 0.9229 H 0 0 0 0 0 0 5.0239 -2.1951 -1.3500 H 0 0 0 0 0 0 6.2047 1.0580 2.0575 H 0 0 0 0 0 0 5.7024 3.4048 2.6947 H 0 0 0 0 0 0 4.0301 2.8845 2.7552 H 0 0 0 0 0 0 5.1655 2.6013 4.9829 H 0 0 0 0 0 0 4.5980 1.0612 4.3462 H 0 0 0 0 0 0 6.7985 0.9863 5.0441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03976226 > 53.9707 > 0.000106145 > 1 > ZINC03976226-803 $$$$ ZINC03977556 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.8389 -0.3343 -2.2701 C 0 0 0 0 0 0 -3.3312 -0.5346 -0.9165 N 0 0 0 0 0 0 -2.0084 -0.2909 -0.5324 C 0 0 0 0 0 0 -0.9028 0.1661 -1.2684 C 0 0 0 0 0 0 0.3211 0.3115 -0.5724 C 0 0 0 0 0 0 0.4157 0.0106 0.8171 C 0 0 0 0 0 0 -0.7172 -0.4610 1.5257 C 0 0 0 0 0 0 -1.9185 -0.5941 0.8089 C 0 0 0 0 0 0 -3.1891 -1.0159 1.2157 N 0 0 0 0 0 0 -4.0332 -0.9701 0.1570 C 0 0 0 0 0 0 -5.2268 -1.2528 0.1735 O 0 0 0 0 0 0 -3.5165 -1.4277 2.5771 C 0 0 0 0 0 0 1.6998 0.1630 1.5348 C 0 0 0 0 0 0 2.3802 1.2455 1.7530 N 0 0 0 0 0 0 1.6443 2.3361 1.3243 N 0 0 0 0 0 0 2.1385 3.5914 1.4501 C 0 0 0 0 0 0 3.7976 4.6402 2.1166 H 0 0 0 0 0 0 1.3894 4.6373 1.0331 N 0 0 0 0 0 0 1.6832 6.0417 1.0547 N 0 3 0 0 0 0 2.7682 6.3770 1.5125 O 0 0 0 0 0 0 0.7983 6.7509 0.6027 O 0 5 0 0 0 0 -3.2777 -0.9404 -2.9815 H 0 0 0 0 0 0 -4.8903 -0.6182 -2.3501 H 0 0 0 0 0 0 -3.7537 0.7127 -2.5603 H 0 0 0 0 0 0 -0.9836 0.3786 -2.3258 H 0 0 0 0 0 0 1.1973 0.6293 -1.1218 H 0 0 0 0 0 0 -0.6700 -0.7141 2.5763 H 0 0 0 0 0 0 -3.3726 -0.6014 3.2729 H 0 0 0 0 0 0 -4.5554 -1.7542 2.6578 H 0 0 0 0 0 0 -2.8840 -2.2599 2.8869 H 0 0 0 0 0 0 2.1217 -0.7637 1.9292 H 0 0 0 0 0 0 0.7283 2.1448 0.9332 H 0 0 0 0 0 0 0.4723 4.5024 0.6384 H 0 0 0 0 0 0 3.3640 3.7286 1.9904 N 0 3 0 0 0 0 3.8614 2.8941 2.2830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 18 1 0 0 0 16 34 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 34 35 1 0 0 0 M CHG 3 19 1 21 -1 34 1 M END > ZINC03977556 > 65.1162 > 0.000100964 > 1 > ZINC03977556-804 $$$$ ZINC03977557 3D Structure written by MMmdl. 37 37 0 0 1 0 999 V2000 0.0367 4.0617 4.7522 C 0 0 0 0 0 0 -0.9443 3.8480 3.5829 C 0 0 0 0 0 0 -1.3668 5.2400 3.0649 C 0 0 0 0 0 0 -2.2110 3.1387 4.1016 C 0 0 0 0 0 0 -0.2722 2.9821 2.5004 C 0 0 0 0 0 0 0.1573 1.6738 2.8245 C 0 0 0 0 0 0 0.7868 0.8583 1.8654 C 0 0 0 0 0 0 0.9958 1.3385 0.5561 C 0 0 0 0 0 0 0.5864 2.6437 0.2233 C 0 0 0 0 0 0 -0.0447 3.4562 1.1849 C 0 0 0 0 0 0 1.6159 0.4756 -0.4714 C 0 0 0 0 0 0 1.0967 -0.5599 -1.0558 N 0 0 0 0 0 0 -0.2147 -0.6884 -0.6333 N 0 0 0 0 0 0 -0.9973 -1.6913 -1.0943 C 0 0 0 0 0 0 -0.9795 -3.3348 -2.3576 H 0 0 0 0 0 0 -2.2747 -1.7751 -0.6598 N 0 0 0 0 0 0 -3.2943 -2.7288 -0.9890 N 0 3 0 0 0 0 -2.9943 -3.6143 -1.7798 O 0 0 0 0 0 0 -4.3633 -2.5418 -0.4295 O 0 5 0 0 0 0 0.9521 4.5496 4.4147 H 0 0 0 0 0 0 -0.3995 4.6920 5.5283 H 0 0 0 0 0 0 0.3241 3.1250 5.2295 H 0 0 0 0 0 0 -2.0833 5.1693 2.2458 H 0 0 0 0 0 0 -1.8441 5.8260 3.8516 H 0 0 0 0 0 0 -0.5106 5.8209 2.7193 H 0 0 0 0 0 0 -1.9879 2.1777 4.5644 H 0 0 0 0 0 0 -2.7202 3.7404 4.8558 H 0 0 0 0 0 0 -2.9226 2.9601 3.2950 H 0 0 0 0 0 0 0.0203 1.2922 3.8266 H 0 0 0 0 0 0 1.1228 -0.1298 2.1498 H 0 0 0 0 0 0 0.7525 3.0355 -0.7714 H 0 0 0 0 0 0 -0.3364 4.4524 0.8868 H 0 0 0 0 0 0 2.6294 0.7534 -0.7672 H 0 0 0 0 0 0 -0.5464 0.0095 0.0262 H 0 0 0 0 0 0 -2.6492 -1.1053 -0.0067 H 0 0 0 0 0 0 -0.4517 -2.5574 -1.9688 N 0 3 0 0 0 0 0.5150 -2.4195 -2.2439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 16 1 0 0 0 14 36 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 36 37 1 0 0 0 M CHG 3 17 1 19 -1 36 1 M END > ZINC03977557 > 24.1536 > 0.000101183 > 1 > ZINC03977557-805 $$$$ ZINC03977677 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.1957 1.4950 1.6132 C 0 0 0 0 0 0 -0.6978 1.7121 1.3371 C 0 0 0 0 0 0 0.1418 1.2607 2.5410 C 0 0 0 0 0 0 -0.2173 1.0136 0.0452 C 0 0 0 0 0 0 -0.9207 1.4840 -1.1519 N 0 0 0 0 0 0 -1.9790 0.7971 -1.7743 C 0 0 0 0 0 0 -2.5816 -0.4155 -1.3830 C 0 0 0 0 0 0 -3.6506 -0.9078 -2.1600 C 0 0 0 0 0 0 -4.0986 -0.1929 -3.2937 C 0 0 0 0 0 0 -3.4830 1.0222 -3.6665 C 0 0 0 0 0 0 -2.4066 1.5103 -2.8916 C 0 0 0 0 0 0 -1.5621 2.7299 -2.9961 C 0 0 0 0 0 0 -1.5292 3.7107 -3.8268 N 0 0 0 0 0 0 -2.3538 3.7062 -4.9337 C 0 0 0 0 0 0 -3.4182 4.3136 -4.9980 O 0 0 0 0 0 0 -1.9234 2.9856 -5.9877 N 0 0 0 0 0 0 -0.6513 2.4090 -6.0510 N 0 0 0 0 0 0 -0.6250 2.6218 -1.8123 C 0 0 0 0 0 0 0.2619 3.4300 -1.5258 O 0 0 0 0 0 0 -2.8169 1.9005 0.8142 H 0 0 0 0 0 0 -2.4331 0.4359 1.7158 H 0 0 0 0 0 0 -2.4999 1.9923 2.5349 H 0 0 0 0 0 0 -0.5369 2.7856 1.2184 H 0 0 0 0 0 0 1.2016 1.4623 2.3798 H 0 0 0 0 0 0 -0.1537 1.7890 3.4482 H 0 0 0 0 0 0 0.0311 0.1921 2.7280 H 0 0 0 0 0 0 -0.3073 -0.0678 0.1400 H 0 0 0 0 0 0 0.8498 1.2011 -0.0912 H 0 0 0 0 0 0 -2.2511 -0.9599 -0.5108 H 0 0 0 0 0 0 -4.1336 -1.8345 -1.8840 H 0 0 0 0 0 0 -4.9220 -0.5771 -3.8789 H 0 0 0 0 0 0 -3.8492 1.5531 -4.5309 H 0 0 0 0 0 0 -2.4976 2.9572 -6.8203 H 0 0 0 0 0 0 -0.1632 2.7619 -6.8723 H 0 0 0 0 0 0 -0.1304 2.7217 -5.2313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 23 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 M END > ZINC03977677 > 44.4498 > 5.7503e-05 > 1 > ZINC03977677-806 $$$$ ZINC03977715 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.8061 -6.7263 0.1613 C 0 0 0 0 0 0 -1.4286 -6.1313 0.3769 C 0 0 0 0 0 0 -0.3558 -6.8705 0.7220 C 0 0 0 0 0 0 0.9421 -6.2283 0.9135 C 0 0 0 0 0 0 1.9644 -6.8316 1.2285 O 0 0 0 0 0 0 0.9632 -4.8923 0.7205 N 0 0 0 0 0 0 1.8543 -4.4433 0.8541 H 0 0 0 0 0 0 -0.1189 -4.0877 0.3619 C 0 0 0 0 0 0 0.0789 -2.8201 0.2143 N 0 0 0 0 0 0 -1.1220 -2.1280 -0.1507 N 0 0 0 0 0 0 -1.0119 -0.8729 -0.3557 C 0 0 0 0 0 0 0.1955 -0.0033 -0.3954 C 0 0 0 0 0 0 1.4022 -0.4105 -1.0106 C 0 0 0 0 0 0 2.5132 0.4521 -1.0507 C 0 0 0 0 0 0 2.4217 1.7331 -0.4814 C 0 0 0 0 0 0 1.2307 2.1701 0.1283 C 0 0 0 0 0 0 0.1174 1.2940 0.1607 C 0 0 0 0 0 0 1.2409 3.4457 0.6548 O 0 0 0 0 0 0 0.0695 3.9062 1.3124 C 0 0 0 0 0 0 3.4860 2.5794 -0.5128 O 0 0 0 0 0 0 -1.3253 -4.7610 0.1975 N 0 0 0 0 0 0 -2.1331 -4.2118 -0.0609 H 0 0 0 0 0 0 -2.7742 -7.4706 -0.6353 H 0 0 0 0 0 0 -3.1501 -7.2187 1.0717 H 0 0 0 0 0 0 -3.5423 -5.9700 -0.1125 H 0 0 0 0 0 0 -0.4401 -7.9383 0.8609 H 0 0 0 0 0 0 -1.9416 -0.3231 -0.5249 H 0 0 0 0 0 0 1.4789 -1.3898 -1.4607 H 0 0 0 0 0 0 3.4330 0.1330 -1.5188 H 0 0 0 0 0 0 -0.8110 1.5979 0.6189 H 0 0 0 0 0 0 0.2400 4.9154 1.6873 H 0 0 0 0 0 0 -0.7805 3.9480 0.6300 H 0 0 0 0 0 0 -0.1825 3.2761 2.1666 H 0 0 0 0 0 0 3.2419 3.3857 -0.0787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC03977715 > -28.7735 > 9.26473e-05 > 1 > ZINC03977715-807 $$$$ ZINC03977716 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.5659 -4.4261 7.1859 C 0 0 0 0 0 0 0.7258 -5.1021 5.8384 C 0 0 0 0 0 0 0.8998 -6.4320 5.7046 C 0 0 0 0 0 0 1.0465 -7.0188 4.3760 C 0 0 0 0 0 0 1.2076 -8.2192 4.1714 O 0 0 0 0 0 0 0.9935 -6.1424 3.3526 N 0 0 0 0 0 0 1.0928 -6.5160 2.4217 H 0 0 0 0 0 0 0.8145 -4.7533 3.4416 C 0 0 0 0 0 0 0.7754 -3.9816 2.4034 N 0 0 0 0 0 0 0.9257 -4.6898 1.1645 N 0 0 0 0 0 0 0.8312 -3.9968 0.0975 C 0 0 0 0 0 0 0.7003 -2.5259 -0.0862 C 0 0 0 0 0 0 1.4402 -1.5993 0.6846 C 0 0 0 0 0 0 1.3063 -0.2159 0.4652 C 0 0 0 0 0 0 0.4356 0.2498 -0.5341 C 0 0 0 0 0 0 -0.3043 -0.6489 -1.3253 C 0 0 0 0 0 0 -0.1599 -2.0400 -1.0971 C 0 0 0 0 0 0 -1.1277 -0.0922 -2.2827 O 0 0 0 0 0 0 -1.9081 -0.9681 -3.0831 C 0 0 0 0 0 0 0.2943 1.5839 -0.7585 O 0 0 0 0 0 0 0.6820 -4.2648 4.7331 N 0 0 0 0 0 0 0.5451 -3.2756 4.8785 H 0 0 0 0 0 0 -0.3037 -4.8278 7.7075 H 0 0 0 0 0 0 1.4454 -4.6082 7.8049 H 0 0 0 0 0 0 0.4356 -3.3474 7.0939 H 0 0 0 0 0 0 0.9326 -7.0768 6.5704 H 0 0 0 0 0 0 0.8365 -4.5494 -0.8459 H 0 0 0 0 0 0 2.1205 -1.9502 1.4472 H 0 0 0 0 0 0 1.8719 0.4866 1.0596 H 0 0 0 0 0 0 -0.7114 -2.7568 -1.6856 H 0 0 0 0 0 0 -1.2790 -1.6344 -3.6749 H 0 0 0 0 0 0 -2.5923 -1.5614 -2.4748 H 0 0 0 0 0 0 -2.5099 -0.3816 -3.7774 H 0 0 0 0 0 0 -0.3280 1.7051 -1.4630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 21 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC03977716 > -26.806 > 0.000178409 > 1 > ZINC03977716-808 $$$$ ZINC03983197 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -8.4925 -0.5663 0.5229 C 0 0 0 0 0 0 -7.2650 0.1350 0.4281 O 0 0 0 0 0 0 -7.4398 1.5462 0.4537 C 0 0 0 0 0 0 -6.1316 2.3156 0.3465 C 0 0 0 0 0 0 -4.9158 1.6290 0.1363 C 0 0 0 0 0 0 -3.6988 2.3285 0.0230 C 0 0 0 0 0 0 -3.7061 3.7324 0.1467 C 0 0 0 0 0 0 -4.9129 4.4270 0.3502 C 0 0 0 0 0 0 -6.1409 3.7263 0.4490 C 0 0 0 0 0 0 -7.3591 4.3446 0.6453 O 0 0 0 0 0 0 -7.3939 5.7631 0.7007 C 0 0 0 0 0 0 -2.4535 1.5651 -0.1668 C 0 0 0 0 0 0 -1.4569 1.7178 -1.0792 C 0 0 0 0 0 0 -1.5060 2.6747 -2.2083 C 0 0 0 0 0 0 -2.4389 3.4268 -2.4788 O 0 0 0 0 0 0 -0.4326 2.7089 -3.0063 N 0 0 0 0 0 0 0.6577 1.8902 -2.8257 C 0 0 0 0 0 0 0.7852 1.0072 -1.8973 N 0 0 0 0 0 0 -0.2550 0.8500 -0.9794 C 0 0 0 0 0 0 -0.1448 -0.0020 -0.0971 O 0 0 0 0 0 0 1.6408 2.0942 -3.7551 O 0 0 0 0 0 0 -9.0079 -0.3367 1.4565 H 0 0 0 0 0 0 -9.1523 -0.3226 -0.3108 H 0 0 0 0 0 0 -8.3038 -1.6396 0.4990 H 0 0 0 0 0 0 -7.9354 1.8356 1.3818 H 0 0 0 0 0 0 -8.0853 1.8538 -0.3706 H 0 0 0 0 0 0 -4.9171 0.5520 0.0548 H 0 0 0 0 0 0 -2.7819 4.2862 0.0742 H 0 0 0 0 0 0 -4.8652 5.5017 0.4251 H 0 0 0 0 0 0 -6.8158 6.1431 1.5441 H 0 0 0 0 0 0 -7.0227 6.2078 -0.2237 H 0 0 0 0 0 0 -8.4243 6.0923 0.8335 H 0 0 0 0 0 0 -2.3197 0.8199 0.6043 H 0 0 0 0 0 0 -0.4527 3.3568 -3.7772 H 0 0 0 0 0 0 2.3134 1.4724 -3.5178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 M END > ZINC03983197 > -8.98854 > 0.00018316 > 1 > ZINC03983197-809 $$$$ ZINC03983198 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.4698 2.1534 -1.7405 C 0 0 0 0 0 0 4.3455 1.4280 -1.2741 O 0 0 0 0 0 0 3.3509 2.2696 -0.7044 C 0 0 0 0 0 0 2.1356 1.5063 -0.1990 C 0 0 0 0 0 0 2.0634 0.1035 -0.3435 C 0 0 0 0 0 0 0.9393 -0.6126 0.1099 C 0 0 0 0 0 0 -0.1090 0.0872 0.7403 C 0 0 0 0 0 0 -0.0475 1.4854 0.8874 C 0 0 0 0 0 0 1.0748 2.2116 0.4162 C 0 0 0 0 0 0 1.1989 3.5817 0.5266 O 0 0 0 0 0 0 0.1333 4.3104 1.1181 C 0 0 0 0 0 0 0.9129 -2.0770 -0.0353 C 0 0 0 0 0 0 -0.0229 -2.8801 -0.6055 C 0 0 0 0 0 0 0.1632 -4.3410 -0.5168 C 0 0 0 0 0 0 1.1194 -4.8936 0.0262 O 0 0 0 0 0 0 -0.7936 -5.1027 -1.0585 N 0 0 0 0 0 0 -1.9039 -4.5715 -1.6732 C 0 0 0 0 0 0 -2.1427 -3.3160 -1.8330 N 0 0 0 0 0 0 -1.2125 -2.3899 -1.3545 C 0 0 0 0 0 0 -1.4106 -1.1970 -1.5763 O 0 0 0 0 0 0 -2.7736 -5.5256 -2.1260 O 0 0 0 0 0 0 6.1993 1.4642 -2.1660 H 0 0 0 0 0 0 5.1867 2.8647 -2.5175 H 0 0 0 0 0 0 5.9547 2.6963 -0.9280 H 0 0 0 0 0 0 3.0151 2.9964 -1.4459 H 0 0 0 0 0 0 3.7775 2.8283 0.1304 H 0 0 0 0 0 0 2.8767 -0.4301 -0.8135 H 0 0 0 0 0 0 -0.9705 -0.4488 1.1104 H 0 0 0 0 0 0 -0.8788 1.9761 1.3685 H 0 0 0 0 0 0 0.3796 5.3721 1.1161 H 0 0 0 0 0 0 -0.7943 4.1868 0.5574 H 0 0 0 0 0 0 -0.0267 4.0118 2.1549 H 0 0 0 0 0 0 1.7444 -2.5560 0.4641 H 0 0 0 0 0 0 -0.6826 -6.1019 -0.9961 H 0 0 0 0 0 0 -3.4724 -5.0277 -2.5250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 35 1 0 0 0 M END > ZINC03983198 > -9.95006 > 0.00013688 > 1 > ZINC03983198-810 $$$$ ZINC03983760 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.1652 1.1755 -2.3748 C 0 0 0 0 0 0 -4.0484 0.9243 -1.4764 N 0 0 0 0 0 0 -3.1080 1.8841 -1.1737 C 0 0 0 0 0 0 -3.0858 3.0350 -1.6129 O 0 0 0 0 0 0 -2.2110 1.3341 -0.3257 O 0 0 0 0 0 0 -1.2374 2.2641 0.0886 N 0 0 0 0 0 0 -0.1963 1.6811 0.5891 C 0 0 0 0 0 0 0.9176 2.5625 1.0314 C 0 0 0 0 0 0 1.3313 3.7643 0.3691 C 0 0 0 0 0 0 2.3411 4.3067 0.9958 N 0 0 0 0 0 0 2.5860 3.4530 2.0817 O 0 0 0 0 0 0 1.6859 2.3751 2.0796 N 0 0 0 0 0 0 0.8122 4.3549 -0.7930 N 0 0 0 0 0 0 0.0499 0.3176 0.7382 N 0 0 0 0 0 0 0.3406 -0.4868 -0.4466 C 0 0 0 0 0 0 0.9635 -1.8418 -0.0737 C 0 0 0 0 0 0 0.1267 -2.5075 0.8626 O 0 0 0 0 0 0 0.0197 -1.7725 2.0745 C 0 0 0 0 0 0 -0.6441 -0.4145 1.7950 C 0 0 0 0 0 0 -5.7849 0.2841 -2.4724 H 0 0 0 0 0 0 -5.7882 1.9876 -1.9964 H 0 0 0 0 0 0 -4.8064 1.4554 -3.3665 H 0 0 0 0 0 0 -3.9316 0.0262 -1.0346 H 0 0 0 0 0 0 -0.1191 4.0912 -1.0936 H 0 0 0 0 0 0 1.0875 5.3021 -1.0034 H 0 0 0 0 0 0 -0.5851 -0.6536 -0.9989 H 0 0 0 0 0 0 1.0119 0.0560 -1.1141 H 0 0 0 0 0 0 1.9647 -1.7096 0.3404 H 0 0 0 0 0 0 1.0684 -2.4637 -0.9630 H 0 0 0 0 0 0 1.0050 -1.6387 2.5246 H 0 0 0 0 0 0 -0.5783 -2.3428 2.7857 H 0 0 0 0 0 0 -0.6652 0.1792 2.7104 H 0 0 0 0 0 0 -1.6814 -0.5707 1.4962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03983760 > 27.0773 > 5.46339e-05 > 1 > ZINC03983760-811 $$$$ ZINC03987453 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -8.6894 -0.7838 1.0550 C 0 0 0 0 0 0 -7.5292 -0.2517 0.3633 N 0 0 0 0 0 0 -7.4088 1.0708 -0.0631 C 0 0 0 0 0 0 -6.2633 1.5193 -0.6733 C 0 0 0 0 0 0 -5.1153 0.6108 -0.9091 C 0 0 0 0 0 0 -4.0233 0.8910 -1.4090 O 0 0 0 0 0 0 -5.3314 -0.7220 -0.5011 N 0 0 0 0 0 0 -6.5062 -1.1944 0.1090 C 0 0 0 0 0 0 -6.6444 -2.3812 0.4155 O 0 0 0 0 0 0 -4.2422 -1.6560 -0.7375 C 0 0 0 0 0 0 -6.1446 2.9331 -1.1353 C 0 0 0 0 0 0 -5.3054 3.7152 -1.7377 N 0 0 0 0 0 0 -4.0792 3.3559 -2.1767 N 0 0 0 0 0 0 -3.2230 4.1774 -2.8007 C 0 0 0 0 0 0 -3.4480 5.3701 -3.0091 O 0 0 0 0 0 0 -1.9019 3.5649 -3.1701 C 0 0 0 0 0 0 -1.7872 2.2027 -3.5237 C 0 0 0 0 0 0 -0.5222 1.7020 -3.8703 C 0 0 0 0 0 0 0.5905 2.4583 -3.8902 N 0 0 0 0 0 0 0.4783 3.7612 -3.5707 C 0 0 0 0 0 0 -0.7382 4.3575 -3.2079 C 0 0 0 0 0 0 -8.5275 1.8780 0.1451 N 0 0 0 0 0 0 -8.3556 -1.4612 1.8440 H 0 0 0 0 0 0 -9.2422 0.0223 1.5322 H 0 0 0 0 0 0 -9.2950 -1.3022 0.3103 H 0 0 0 0 0 0 -4.0572 -1.6725 -1.8130 H 0 0 0 0 0 0 -3.3732 -1.2860 -0.1905 H 0 0 0 0 0 0 -4.4860 -2.6607 -0.3938 H 0 0 0 0 0 0 -7.0561 3.4684 -0.8833 H 0 0 0 0 0 0 -3.7972 2.3934 -1.9932 H 0 0 0 0 0 0 -2.6423 1.5438 -3.5456 H 0 0 0 0 0 0 -0.4013 0.6642 -4.1440 H 0 0 0 0 0 0 1.3863 4.3450 -3.6055 H 0 0 0 0 0 0 -0.7838 5.4101 -2.9652 H 0 0 0 0 0 0 -8.5946 2.8363 -0.1680 H 0 0 0 0 0 0 -9.3813 1.4955 0.5267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03987453 > 10.9291 > 7.64418e-05 > 1 > ZINC03987453-812 $$$$ ZINC03987555 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.0362 1.9688 -2.6144 C 0 0 0 0 0 0 -2.6827 1.3594 -1.3798 O 0 0 0 0 0 0 -2.5150 2.1658 -0.2773 C 0 0 0 0 0 0 -2.7357 3.5610 -0.2677 C 0 0 0 0 0 0 -2.5474 4.2975 0.9156 C 0 0 0 0 0 0 -2.1445 3.6688 2.1137 C 0 0 0 0 0 0 -1.8949 2.2672 2.1069 C 0 0 0 0 0 0 -2.0976 1.5370 0.9099 C 0 0 0 0 0 0 -1.4898 1.6456 3.2703 O 0 0 0 0 0 0 -0.6708 0.4864 3.1370 C 0 0 0 0 0 0 -1.9588 4.5654 3.2918 C 0 0 0 0 0 0 -2.4015 4.4782 4.5093 N 0 0 0 0 0 0 -3.0752 3.2892 4.6537 N 0 0 0 0 0 0 -3.7684 3.0091 5.7788 C 0 0 0 0 0 0 -4.3357 3.8177 7.6011 H 0 0 0 0 0 0 -4.3579 1.7986 5.8904 N 0 0 0 0 0 0 -5.1391 1.2540 6.9620 N 0 3 0 0 0 0 -5.3224 1.9710 7.9377 O 0 0 0 0 0 0 -5.5376 0.1154 6.7722 O 0 5 0 0 0 0 -4.0098 2.4569 -2.5546 H 0 0 0 0 0 0 -2.2862 2.6950 -2.9312 H 0 0 0 0 0 0 -3.0996 1.2037 -3.3883 H 0 0 0 0 0 0 -3.0495 4.0897 -1.1561 H 0 0 0 0 0 0 -2.7205 5.3649 0.8902 H 0 0 0 0 0 0 -1.9379 0.4697 0.8693 H 0 0 0 0 0 0 -1.2583 -0.3883 2.8555 H 0 0 0 0 0 0 -0.1958 0.2664 4.0932 H 0 0 0 0 0 0 0.1243 0.6332 2.4036 H 0 0 0 0 0 0 -1.3946 5.4732 3.0699 H 0 0 0 0 0 0 -2.8958 2.5899 3.9344 H 0 0 0 0 0 0 -4.2817 1.1153 5.1537 H 0 0 0 0 0 0 -3.8321 3.9602 6.7296 N 0 3 0 0 0 0 -3.3461 4.8351 6.5656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 16 1 0 0 0 14 32 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 32 33 1 0 0 0 M CHG 3 17 1 19 -1 32 1 M END > ZINC03987555 > 32.9913 > 6.00003e-05 > 1 > ZINC03987555-813 $$$$ ZINC03987694 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.1675 7.1588 3.5948 C 0 0 0 0 0 0 1.6147 6.3337 2.5794 O 0 0 0 0 0 0 0.7269 5.3492 2.9540 C 0 0 0 0 0 0 0.3025 5.1250 4.2837 C 0 0 0 0 0 0 -0.6101 4.0947 4.5689 C 0 0 0 0 0 0 -1.1265 3.2770 3.5380 C 0 0 0 0 0 0 -0.6950 3.4770 2.2032 C 0 0 0 0 0 0 0.2260 4.5211 1.9310 C 0 0 0 0 0 0 -1.2040 2.6442 1.2248 O 0 0 0 0 0 0 -0.7789 2.8313 -0.1176 C 0 0 0 0 0 0 -2.0797 2.1896 3.8531 C 0 0 0 0 0 0 -3.1190 2.2811 4.6127 N 0 0 0 0 0 0 -3.5136 3.4963 5.0676 N 0 0 0 0 0 0 -4.4424 3.6878 6.0200 C 0 0 0 0 0 0 -5.0602 2.7663 6.5528 O 0 0 0 0 0 0 -4.7558 5.1310 6.4255 C 0 0 0 0 0 0 -3.5730 5.9729 6.4836 N 0 0 3 0 0 0 -3.1186 6.6744 5.4212 N 0 0 0 0 0 0 -2.0760 7.2553 5.9786 C 0 0 0 0 0 0 -1.8655 6.9268 7.2783 N 0 0 0 0 0 0 -2.8210 6.1133 7.5964 N 0 0 0 0 0 0 -1.2375 8.1298 5.2969 N 0 0 0 0 0 0 2.7273 6.5729 4.3250 H 0 0 0 0 0 0 2.8593 7.8699 3.1436 H 0 0 0 0 0 0 1.3946 7.7322 4.1075 H 0 0 0 0 0 0 0.6599 5.7288 5.1044 H 0 0 0 0 0 0 -0.9050 3.9288 5.5957 H 0 0 0 0 0 0 0.5752 4.7148 0.9290 H 0 0 0 0 0 0 -1.2672 2.0940 -0.7548 H 0 0 0 0 0 0 0.2982 2.6912 -0.2190 H 0 0 0 0 0 0 -1.0532 3.8195 -0.4893 H 0 0 0 0 0 0 -1.8794 1.2214 3.3926 H 0 0 0 0 0 0 -3.0389 4.2888 4.6544 H 0 0 0 0 0 0 -5.4643 5.5575 5.7157 H 0 0 0 0 0 0 -5.2373 5.1358 7.4039 H 0 0 0 0 0 0 -1.5840 8.5102 4.4305 H 0 0 0 0 0 0 -0.6504 8.7192 5.8657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03987694 > -5.75199 > 7.06435e-05 > 1 > ZINC03987694-814 $$$$ ZINC03987705 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.3213 5.1143 2.2197 C 0 0 0 0 0 0 0.5667 3.7085 1.7902 C 0 0 0 0 0 0 0.2165 2.4880 2.2943 C 0 0 0 0 0 0 0.7816 1.5173 1.4199 C 0 0 0 0 0 0 1.4379 2.2082 0.4388 C 0 0 0 0 0 0 1.3024 3.5517 0.6573 O 0 0 0 0 0 0 2.2030 1.7183 -0.6967 C 0 0 0 0 0 0 2.7698 2.4061 -1.6310 N 0 0 0 0 0 0 2.6368 3.7533 -1.6425 N 0 0 0 0 0 0 3.3214 4.5856 -2.4396 C 0 0 0 0 0 0 4.1593 4.2150 -3.2602 O 0 0 0 0 0 0 3.0501 6.0753 -2.2659 C 0 0 0 0 0 0 3.4119 6.4963 -0.9284 N 0 0 0 0 0 0 4.5910 6.5290 -0.2964 C 0 0 0 0 0 0 4.4645 6.9796 0.9380 N 0 0 0 0 0 0 3.1077 7.2329 1.0496 N 0 0 0 0 0 0 2.4773 6.9476 -0.0552 N 0 0 0 0 0 0 5.7701 6.1228 -0.8919 N 0 0 0 0 0 0 1.2241 5.5479 2.6509 H 0 0 0 0 0 0 0.0237 5.7346 1.3741 H 0 0 0 0 0 0 -0.4683 5.1633 2.9693 H 0 0 0 0 0 0 -0.3676 2.3147 3.1869 H 0 0 0 0 0 0 0.7202 0.4419 1.5033 H 0 0 0 0 0 0 2.3030 0.6335 -0.7428 H 0 0 0 0 0 0 2.0134 4.1202 -0.9307 H 0 0 0 0 0 0 3.6373 6.6505 -2.9820 H 0 0 0 0 0 0 1.9974 6.2887 -2.4521 H 0 0 0 0 0 0 5.7726 5.6190 -1.7694 H 0 0 0 0 0 0 6.6053 6.0672 -0.3299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03987705 > -23.5816 > 0.000152934 > 1 > ZINC03987705-815 $$$$ ZINC03987708 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.5495 1.7387 3.7341 C 0 0 0 0 0 0 -7.6778 1.1930 2.3195 C 0 0 0 0 0 0 -8.7588 1.6230 1.5195 C 0 0 0 0 0 0 -8.9066 1.1500 0.2024 C 0 0 0 0 0 0 -7.9754 0.2380 -0.3254 C 0 0 0 0 0 0 -6.8950 -0.1961 0.4650 C 0 0 0 0 0 0 -6.7314 0.2792 1.7866 C 0 0 0 0 0 0 -5.5829 -0.1948 2.5860 C 0 0 0 0 0 0 -4.3430 -0.0368 2.2699 N 0 0 0 0 0 0 -4.0281 0.6921 1.1695 N 0 0 0 0 0 0 -2.7739 0.9655 0.7813 C 0 0 0 0 0 0 -1.7699 0.5668 1.3712 O 0 0 0 0 0 0 -2.6116 1.8564 -0.4431 C 0 0 0 0 0 0 -2.7192 3.2478 -0.0575 N 0 0 0 0 0 0 -1.9717 4.0079 0.7526 C 0 0 0 0 0 0 -2.4288 5.2449 0.8121 N 0 0 0 0 0 0 -3.5333 5.2187 -0.0231 N 0 0 0 0 0 0 -3.7095 4.0363 -0.5438 N 0 0 0 0 0 0 -0.8709 3.5201 1.4297 N 0 0 0 0 0 0 -6.5896 2.2395 3.8671 H 0 0 0 0 0 0 -8.3335 2.4634 3.9556 H 0 0 0 0 0 0 -7.6248 0.9331 4.4650 H 0 0 0 0 0 0 -9.4833 2.3229 1.9113 H 0 0 0 0 0 0 -9.7380 1.4853 -0.4016 H 0 0 0 0 0 0 -8.0935 -0.1319 -1.3339 H 0 0 0 0 0 0 -6.1913 -0.9074 0.0551 H 0 0 0 0 0 0 -5.8091 -0.7079 3.5213 H 0 0 0 0 0 0 -4.8166 1.0809 0.6695 H 0 0 0 0 0 0 -3.3621 1.6186 -1.1972 H 0 0 0 0 0 0 -1.6306 1.6967 -0.8910 H 0 0 0 0 0 0 -0.4590 4.1009 2.1429 H 0 0 0 0 0 0 -0.7611 2.5176 1.5442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03987708 > -10.6618 > 7.31726e-05 > 1 > ZINC03987708-816 $$$$ ZINC03987715 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.8346 5.1554 2.2862 C 0 0 0 0 0 0 -0.7212 4.1931 1.9350 C 0 0 0 0 0 0 -0.3767 3.1355 2.7920 C 0 0 0 0 0 0 0.6781 2.2875 2.4192 C 0 0 0 0 0 0 1.3489 2.5341 1.2095 C 0 0 0 0 0 0 0.9451 3.6185 0.4040 C 0 0 0 0 0 0 -0.0868 4.4234 0.7696 N 0 0 0 0 0 0 1.6903 3.8706 -0.8631 C 0 0 0 0 0 0 1.4924 4.7969 -1.7454 N 0 0 0 0 0 0 0.4755 5.6749 -1.5824 N 0 0 0 0 0 0 0.2560 6.7560 -2.3414 C 0 0 0 0 0 0 0.9740 7.0886 -3.2836 O 0 0 0 0 0 0 -0.9356 7.6271 -1.9622 C 0 0 0 0 0 0 -0.6987 8.2816 -0.6917 N 0 0 0 0 0 0 0.2513 9.1369 -0.2935 C 0 0 0 0 0 0 0.0808 9.4965 0.9654 N 0 0 0 0 0 0 -1.0579 8.8058 1.3448 N 0 0 0 0 0 0 -1.5285 8.0878 0.3637 N 0 0 0 0 0 0 1.2688 9.5671 -1.1242 N 0 0 0 0 0 0 -2.4287 5.3973 1.4047 H 0 0 0 0 0 0 -2.5004 4.7314 3.0375 H 0 0 0 0 0 0 -1.4170 6.0822 2.6804 H 0 0 0 0 0 0 -0.9042 2.9775 3.7217 H 0 0 0 0 0 0 0.9725 1.4648 3.0545 H 0 0 0 0 0 0 2.1690 1.8962 0.9133 H 0 0 0 0 0 0 2.5142 3.1869 -1.0685 H 0 0 0 0 0 0 -0.0943 5.4835 -0.7556 H 0 0 0 0 0 0 -1.0964 8.3926 -2.7214 H 0 0 0 0 0 0 -1.8396 7.0205 -1.9055 H 0 0 0 0 0 0 1.4476 9.1120 -2.0113 H 0 0 0 0 0 0 2.0167 10.1180 -0.7331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03987715 > -47.5015 > 9.4711e-05 > 1 > ZINC03987715-817 $$$$ ZINC03987723 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7914 1.8479 -0.1933 C 0 0 0 0 0 0 0.4530 3.1521 0.5136 C 0 0 0 0 0 0 -0.8452 3.3201 1.0430 C 0 0 0 0 0 0 -1.2037 4.5146 1.6947 C 0 0 0 0 0 0 -0.2623 5.5495 1.8307 C 0 0 0 0 0 0 1.0342 5.3897 1.3088 C 0 0 0 0 0 0 1.4027 4.2006 0.6363 C 0 0 0 0 0 0 2.7720 4.0656 0.0911 C 0 0 0 0 0 0 3.3476 4.9008 -0.7056 N 0 0 0 0 0 0 2.6318 5.9432 -1.1956 N 0 0 0 0 0 0 3.1528 6.9704 -1.8901 C 0 0 0 0 0 0 4.3404 7.0240 -2.2094 O 0 0 0 0 0 0 2.2219 8.1140 -2.3177 C 0 0 0 0 0 0 0.9947 8.1929 -1.5425 N 0 0 2 0 0 0 0.8562 8.9653 -0.4441 N 0 0 0 0 0 0 -0.3777 8.6479 -0.1116 C 0 0 0 0 0 0 -0.9748 7.7435 -0.9299 N 0 0 0 0 0 0 -0.1000 7.4579 -1.8389 N 0 0 0 0 0 0 -1.0257 9.1769 0.9988 N 0 0 0 0 0 0 1.5819 1.3175 0.3383 H 0 0 0 0 0 0 -0.0741 1.1871 -0.2480 H 0 0 0 0 0 0 1.1262 2.0390 -1.2136 H 0 0 0 0 0 0 -1.5796 2.5330 0.9485 H 0 0 0 0 0 0 -2.2014 4.6364 2.0915 H 0 0 0 0 0 0 -0.5342 6.4678 2.3320 H 0 0 0 0 0 0 1.7507 6.1906 1.4302 H 0 0 0 0 0 0 3.3351 3.1800 0.3874 H 0 0 0 0 0 0 1.6458 5.9266 -0.9658 H 0 0 0 0 0 0 2.7553 9.0606 -2.2279 H 0 0 0 0 0 0 1.9671 7.9879 -3.3699 H 0 0 0 0 0 0 -0.6277 10.0059 1.4101 H 0 0 0 0 0 0 -2.0266 9.0644 1.0346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03987723 > -9.27006 > 0.000145709 > 1 > 14_R_18_15_13 > 14_R_18_15_13 > ZINC03987723-818 $$$$ ZINC03987730 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.9083 0.3964 0.5947 C 0 0 0 0 0 0 1.4900 1.6773 0.3994 O 0 0 0 0 0 0 0.7623 2.7975 0.7526 C 0 0 0 0 0 0 -0.5434 2.7298 1.3044 C 0 0 0 0 0 0 -1.2430 3.9023 1.6455 C 0 0 0 0 0 0 -0.6453 5.1591 1.4539 C 0 0 0 0 0 0 0.6503 5.2400 0.9145 C 0 0 0 0 0 0 1.3529 4.0703 0.5409 C 0 0 0 0 0 0 2.7136 4.1643 -0.0339 C 0 0 0 0 0 0 3.0992 4.9659 -0.9695 N 0 0 0 0 0 0 2.1922 5.7415 -1.6150 N 0 0 0 0 0 0 2.5075 6.6704 -2.5347 C 0 0 0 0 0 0 3.6612 6.8764 -2.9108 O 0 0 0 0 0 0 1.3619 7.4724 -3.1625 C 0 0 0 0 0 0 0.4423 8.0152 -2.1767 N 0 0 3 0 0 0 0.4430 9.3084 -1.7913 N 0 0 0 0 0 0 -0.5482 9.2768 -0.9256 C 0 0 0 0 0 0 -1.1326 8.0596 -0.7697 N 0 0 0 0 0 0 -0.5126 7.2649 -1.5804 N 0 0 0 0 0 0 -0.9670 10.3921 -0.2090 N 0 0 0 0 0 0 0.6907 0.2128 1.6477 H 0 0 0 0 0 0 -0.0044 0.2787 0.0090 H 0 0 0 0 0 0 1.6101 -0.3701 0.2661 H 0 0 0 0 0 0 -1.0374 1.7860 1.4758 H 0 0 0 0 0 0 -2.2389 3.8369 2.0600 H 0 0 0 0 0 0 -1.1778 6.0621 1.7182 H 0 0 0 0 0 0 1.1039 6.2136 0.7928 H 0 0 0 0 0 0 3.4566 3.4760 0.3706 H 0 0 0 0 0 0 1.2284 5.5960 -1.3427 H 0 0 0 0 0 0 1.7734 8.2930 -3.7513 H 0 0 0 0 0 0 0.8076 6.8320 -3.8482 H 0 0 0 0 0 0 -0.3991 11.2236 -0.2352 H 0 0 0 0 0 0 -1.6213 10.2620 0.5457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03987730 > -5.2126 > 0.000103224 > 1 > ZINC03987730-819 $$$$ ZINC03987733 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.8543 1.3003 4.2998 C 0 0 0 0 0 0 -7.7518 0.7568 3.5879 O 0 0 0 0 0 0 -7.8334 0.6611 2.2123 C 0 0 0 0 0 0 -8.9913 1.0239 1.4769 C 0 0 0 0 0 0 -9.0211 0.9034 0.0749 C 0 0 0 0 0 0 -7.8999 0.4109 -0.6142 C 0 0 0 0 0 0 -6.7456 0.0477 0.1022 C 0 0 0 0 0 0 -6.6979 0.1829 1.5096 C 0 0 0 0 0 0 -5.4785 -0.2043 2.2511 C 0 0 0 0 0 0 -4.2733 0.1701 1.9803 N 0 0 0 0 0 0 -4.0583 1.0983 1.0147 N 0 0 0 0 0 0 -2.8491 1.5792 0.6897 C 0 0 0 0 0 0 -1.7994 1.2162 1.2196 O 0 0 0 0 0 0 -2.8051 2.6648 -0.3773 C 0 0 0 0 0 0 -3.1237 3.9484 0.2114 N 0 0 0 0 0 0 -2.5095 4.6721 1.1556 C 0 0 0 0 0 0 -3.1454 5.8060 1.3846 N 0 0 0 0 0 0 -4.2211 5.7517 0.5137 N 0 0 0 0 0 0 -4.2125 4.6520 -0.1868 N 0 0 0 0 0 0 -1.3588 4.2481 1.7916 N 0 0 0 0 0 0 -9.0715 2.3211 3.9820 H 0 0 0 0 0 0 -9.7475 0.6853 4.1825 H 0 0 0 0 0 0 -8.6147 1.3317 5.3626 H 0 0 0 0 0 0 -9.8775 1.3983 1.9659 H 0 0 0 0 0 0 -9.9111 1.1823 -0.4713 H 0 0 0 0 0 0 -7.9287 0.3047 -1.6896 H 0 0 0 0 0 0 -5.8960 -0.3521 -0.4333 H 0 0 0 0 0 0 -5.6212 -0.8564 3.1136 H 0 0 0 0 0 0 -4.8913 1.4700 0.5796 H 0 0 0 0 0 0 -3.5020 2.4407 -1.1851 H 0 0 0 0 0 0 -1.8056 2.7212 -0.8090 H 0 0 0 0 0 0 -1.0495 4.7627 2.6010 H 0 0 0 0 0 0 -1.0996 3.2676 1.7542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03987733 > -6.51489 > 0.000105524 > 1 > ZINC03987733-820 $$$$ ZINC03987734 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.6939 -2.3782 4.6249 C 0 0 0 0 0 0 2.4251 -1.1600 3.9457 O 0 0 0 0 0 0 1.1219 -0.7177 3.8892 C 0 0 0 0 0 0 0.0209 -1.4136 4.4398 C 0 0 0 0 0 0 -1.2759 -0.8802 4.3320 C 0 0 0 0 0 0 -1.4990 0.3566 3.6858 C 0 0 0 0 0 0 -0.4083 1.0557 3.1125 C 0 0 0 0 0 0 0.8937 0.5053 3.2292 C 0 0 0 0 0 0 -0.6696 2.2507 2.4699 O 0 0 0 0 0 0 0.4216 2.9954 1.9473 C 0 0 0 0 0 0 -2.8690 0.9029 3.5754 C 0 0 0 0 0 0 -3.7197 1.0260 4.5382 N 0 0 0 0 0 0 -3.3388 0.7644 5.8136 N 0 0 0 0 0 0 -4.1426 0.8948 6.8796 C 0 0 0 0 0 0 -5.3188 1.2504 6.8145 O 0 0 0 0 0 0 -3.5269 0.6135 8.2436 C 0 0 0 0 0 0 -2.7667 1.7622 8.6881 N 0 0 0 0 0 0 -3.1351 3.0174 8.9729 C 0 0 0 0 0 0 -2.1048 3.7468 9.3589 N 0 0 0 0 0 0 -1.0426 2.8600 9.2954 N 0 0 0 0 0 0 -1.4298 1.6796 8.8992 N 0 0 0 0 0 0 -4.4396 3.4573 8.8586 N 0 0 0 0 0 0 2.3998 -2.3236 5.6740 H 0 0 0 0 0 0 2.1878 -3.2196 4.1498 H 0 0 0 0 0 0 3.7648 -2.5784 4.5936 H 0 0 0 0 0 0 0.1436 -2.3615 4.9415 H 0 0 0 0 0 0 -2.1089 -1.4374 4.7367 H 0 0 0 0 0 0 1.7541 1.0063 2.8137 H 0 0 0 0 0 0 0.9453 2.4420 1.1668 H 0 0 0 0 0 0 1.1274 3.2739 2.7311 H 0 0 0 0 0 0 0.0466 3.9165 1.5012 H 0 0 0 0 0 0 -3.1771 1.2431 2.5860 H 0 0 0 0 0 0 -2.3659 0.5190 5.9333 H 0 0 0 0 0 0 -4.3129 0.4160 8.9728 H 0 0 0 0 0 0 -2.8850 -0.2667 8.2028 H 0 0 0 0 0 0 -5.1035 2.9220 8.3089 H 0 0 0 0 0 0 -4.6130 4.4475 8.9314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03987734 > -5.44384 > 0.000103548 > 1 > ZINC03987734-821 $$$$ ZINC03987766 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.6402 4.8597 6.0079 C 0 0 0 0 0 0 -3.0478 5.1662 5.6303 C 0 0 0 0 0 0 -4.2033 5.3430 6.3373 C 0 0 0 0 0 0 -5.2217 5.5985 5.3765 C 0 0 0 0 0 0 -4.6213 5.5577 4.1480 C 0 0 0 0 0 0 -3.2876 5.3050 4.2989 O 0 0 0 0 0 0 -5.1937 5.7452 2.8265 C 0 0 0 0 0 0 -4.6167 5.6302 1.6782 N 0 0 0 0 0 0 -3.3160 5.2531 1.6004 N 0 0 0 0 0 0 -2.6316 5.1343 0.4546 C 0 0 0 0 0 0 -3.1245 5.3214 -0.6568 O 0 0 0 0 0 0 -1.1558 4.7616 0.5648 C 0 0 0 0 0 0 -0.9585 3.2326 0.6546 C 0 0 1 0 0 0 -1.7567 2.6918 0.1425 H 0 0 0 0 0 0 0.3787 2.7665 0.1059 C 0 0 0 0 0 0 0.8319 2.9124 -1.1484 C 0 0 0 0 0 0 1.0268 2.1428 1.1466 N 0 0 0 0 0 0 0.2679 2.1336 2.3006 N 0 0 0 0 0 0 -0.8840 2.7732 2.1116 C 0 0 0 0 0 0 -1.7286 3.0141 2.9686 O 0 0 0 0 0 0 -1.3520 3.8745 5.6405 H 0 0 0 0 0 0 -0.9569 5.5925 5.5791 H 0 0 0 0 0 0 -1.5139 4.8690 7.0904 H 0 0 0 0 0 0 -4.3049 5.2897 7.4116 H 0 0 0 0 0 0 -6.2697 5.7836 5.5610 H 0 0 0 0 0 0 -6.2491 6.0183 2.8269 H 0 0 0 0 0 0 -2.8769 5.0133 2.4845 H 0 0 0 0 0 0 -0.7057 5.2789 1.4133 H 0 0 0 0 0 0 -0.6574 5.1560 -0.3205 H 0 0 0 0 0 0 1.7984 2.5387 -1.4525 H 0 0 0 0 0 0 0.2330 3.4117 -1.8978 H 0 0 0 0 0 0 1.9221 1.6744 1.0911 H 0 0 0 0 0 0 0.6312 1.7439 3.1580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03987766 > 13_S_19_15_12_14 > 0.0193247 > 7.07674e-05 > 1 > 13_S_19_15_12_14 > 13_S_19_15_12_14 > ZINC03987766-822 $$$$ ZINC03987767 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.3435 5.4438 -1.5335 C 0 0 0 0 0 0 -1.4705 4.0229 -1.1054 C 0 0 0 0 0 0 -2.4054 3.0488 -1.3136 C 0 0 0 0 0 0 -1.9276 1.8895 -0.6404 C 0 0 0 0 0 0 -0.7326 2.2319 -0.0693 C 0 0 0 0 0 0 -0.4540 3.5410 -0.3414 O 0 0 0 0 0 0 0.1807 1.4313 0.7271 C 0 0 0 0 0 0 1.3378 1.7598 1.1940 N 0 0 0 0 0 0 1.8634 2.9808 0.9239 N 0 0 0 0 0 0 3.0433 3.4142 1.3880 C 0 0 0 0 0 0 3.7949 2.7325 2.0833 O 0 0 0 0 0 0 3.4444 4.8434 1.0332 C 0 0 0 0 0 0 4.1406 4.9157 -0.3434 C 0 0 2 0 0 0 4.6637 3.9872 -0.5804 H 0 0 0 0 0 0 5.1178 6.0721 -0.4620 C 0 0 0 0 0 0 6.2140 6.2825 0.2824 C 0 0 0 0 0 0 4.6683 6.8523 -1.5019 N 0 0 0 0 0 0 3.5266 6.3360 -2.0832 N 0 0 0 0 0 0 3.1348 5.2319 -1.4514 C 0 0 0 0 0 0 2.1083 4.5965 -1.6712 O 0 0 0 0 0 0 -0.4980 5.5644 -2.2111 H 0 0 0 0 0 0 -2.2429 5.7796 -2.0491 H 0 0 0 0 0 0 -1.1814 6.0933 -0.6734 H 0 0 0 0 0 0 -3.3169 3.1549 -1.8838 H 0 0 0 0 0 0 -2.3983 0.9188 -0.5856 H 0 0 0 0 0 0 -0.1768 0.4255 0.9481 H 0 0 0 0 0 0 1.3191 3.5608 0.2920 H 0 0 0 0 0 0 2.5711 5.4956 1.0805 H 0 0 0 0 0 0 4.1172 5.1925 1.8162 H 0 0 0 0 0 0 6.4853 5.5961 1.0729 H 0 0 0 0 0 0 6.8591 7.1331 0.1195 H 0 0 0 0 0 0 5.1316 7.6734 -1.8694 H 0 0 0 0 0 0 3.0603 6.8234 -2.8342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03987767 > 13_R_19_15_12_14 > 0.0193251 > 6.24982e-05 > 1 > 13_R_19_15_12_14 > 13_R_19_15_12_14 > ZINC03987767-823 $$$$ ZINC03991434 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.4728 3.4021 5.1614 C 0 0 0 0 0 0 -1.4872 3.8645 3.7740 N 0 0 0 0 0 0 -2.0233 5.2157 3.6095 C 0 0 0 0 0 0 -0.9868 3.1411 2.7418 C 0 0 0 0 0 0 -0.1926 1.9930 2.9759 C 0 0 0 0 0 0 0.3148 1.2328 1.9048 C 0 0 0 0 0 0 0.0342 1.6064 0.5744 C 0 0 0 0 0 0 -0.7390 2.7566 0.3267 C 0 0 0 0 0 0 -1.2466 3.5129 1.4007 C 0 0 0 0 0 0 0.5243 0.7888 -0.5551 C 0 0 0 0 0 0 0.0992 -0.3769 -0.9342 N 0 0 0 0 0 0 -0.9921 -0.7228 -0.1559 N 0 0 0 0 0 0 -1.6349 -1.8984 -0.3470 C 0 0 0 0 0 0 -1.6017 -3.6132 -1.5110 H 0 0 0 0 0 0 -2.7015 -2.1944 0.4292 N 0 0 0 0 0 0 -3.5412 -3.3576 0.4282 N 0 3 0 0 0 0 -3.2784 -4.2335 -0.3863 O 0 0 0 0 0 0 -4.4370 -3.3372 1.2575 O 0 5 0 0 0 0 -0.4744 3.5069 5.5887 H 0 0 0 0 0 0 -2.1639 3.9675 5.7885 H 0 0 0 0 0 0 -1.7704 2.3553 5.2307 H 0 0 0 0 0 0 -1.3850 5.8117 2.9556 H 0 0 0 0 0 0 -3.0243 5.1826 3.1776 H 0 0 0 0 0 0 -2.0878 5.7520 4.5575 H 0 0 0 0 0 0 0.0567 1.6901 3.9823 H 0 0 0 0 0 0 0.9346 0.3721 2.1162 H 0 0 0 0 0 0 -0.9542 3.0692 -0.6860 H 0 0 0 0 0 0 -1.8443 4.3835 1.1737 H 0 0 0 0 0 0 1.3398 1.2285 -1.1326 H 0 0 0 0 0 0 -1.2794 -0.0486 0.5469 H 0 0 0 0 0 0 -3.0254 -1.5565 1.1391 H 0 0 0 0 0 0 -1.1690 -2.7148 -1.3108 N 0 3 0 0 0 0 -0.3639 -2.4148 -1.8502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 15 1 0 0 0 13 32 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 32 33 1 0 0 0 M CHG 3 16 1 18 -1 32 1 M END > ZINC03991434 > 27.903 > 9.73169e-05 > 1 > ZINC03991434-824 $$$$ ZINC03992743 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -3.5953 1.3841 -0.0399 C 0 0 0 0 0 0 -4.7326 0.6011 -0.3088 C 0 0 0 0 0 0 -4.6178 -0.8045 -0.3073 C 0 0 0 0 0 0 -3.4303 -1.4168 -0.0878 N 0 0 0 0 0 0 -2.3487 -0.6633 0.1831 C 0 0 0 0 0 0 -2.3641 0.7450 0.1965 C 0 0 0 0 0 0 -1.1414 1.5530 0.5135 C 0 0 0 0 0 0 -1.2378 2.6409 1.0764 O 0 0 0 0 0 0 0.0310 1.0631 0.0890 N 0 0 0 0 0 0 1.3036 1.7444 0.2896 C 0 0 0 0 0 0 2.4658 0.9296 -0.2968 C 0 0 0 0 0 0 3.8230 1.6176 -0.1004 C 0 0 0 0 0 0 4.8325 0.8099 -0.6675 O 0 0 0 0 0 0 -5.8180 -1.6296 -0.6245 C 0 0 0 0 0 0 -6.2745 -2.6775 -0.0557 N 0 0 0 0 0 0 -5.5357 -2.9788 1.1321 O 0 0 0 0 0 0 -3.6691 2.4624 -0.0203 H 0 0 0 0 0 0 -5.6852 1.0754 -0.4952 H 0 0 0 0 0 0 -1.4385 -1.2113 0.3788 H 0 0 0 0 0 0 0.0417 0.1906 -0.4152 H 0 0 0 0 0 0 1.2602 2.7299 -0.1782 H 0 0 0 0 0 0 1.4585 1.9071 1.3580 H 0 0 0 0 0 0 2.4941 -0.0569 0.1687 H 0 0 0 0 0 0 2.2983 0.7661 -1.3625 H 0 0 0 0 0 0 3.8311 2.5985 -0.5783 H 0 0 0 0 0 0 4.0298 1.7666 0.9606 H 0 0 0 0 0 0 5.6727 1.2285 -0.5447 H 0 0 0 0 0 0 -6.3784 -1.2548 -1.4848 H 0 0 0 0 0 0 -5.8404 -3.8485 1.3483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 M END > ZINC03992743 > 11.6267 > 0.000115981 > 1 > ZINC03992743-825 $$$$ ZINC03992770 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -8.1783 1.3260 3.5577 C 0 0 0 0 0 0 -7.7549 0.8709 2.1910 C 0 0 0 0 0 0 -6.5362 0.2411 1.7982 C 0 0 0 0 0 0 -6.7020 0.0365 0.4541 C 0 0 0 0 0 0 -7.9321 0.5466 0.1053 N 0 0 0 0 0 0 -8.5753 1.0600 1.1696 N 0 0 0 0 0 0 -8.5719 0.5819 -1.1914 C 0 0 0 0 0 0 -5.4038 -0.1396 2.6585 C 0 0 0 0 0 0 -4.1573 -0.0451 2.3460 N 0 0 0 0 0 0 -3.8023 0.5911 1.2035 N 0 0 0 0 0 0 -2.5363 0.7156 0.7777 C 0 0 0 0 0 0 -1.5662 0.2339 1.3616 O 0 0 0 0 0 0 -2.3104 1.5304 -0.4888 C 0 0 0 0 0 0 -2.2966 2.9423 -0.1712 N 0 0 0 0 0 0 -1.4767 3.6754 0.5922 C 0 0 0 0 0 0 -1.8288 4.9474 0.5949 N 0 0 0 0 0 0 -2.9445 4.9729 -0.2255 N 0 0 0 0 0 0 -3.2262 3.7853 -0.6845 N 0 0 0 0 0 0 -0.4105 3.1301 1.2807 N 0 0 0 0 0 0 -8.3692 0.4744 4.2102 H 0 0 0 0 0 0 -7.4067 1.9396 4.0226 H 0 0 0 0 0 0 -9.0908 1.9219 3.5168 H 0 0 0 0 0 0 -6.0583 -0.4369 -0.2728 H 0 0 0 0 0 0 -8.7472 1.6171 -1.4856 H 0 0 0 0 0 0 -7.9408 0.1006 -1.9385 H 0 0 0 0 0 0 -9.5278 0.0594 -1.1433 H 0 0 0 0 0 0 -5.6494 -0.5319 3.6461 H 0 0 0 0 0 0 -4.5585 1.0518 0.7173 H 0 0 0 0 0 0 -3.0847 1.3210 -1.2270 H 0 0 0 0 0 0 -1.3505 1.2672 -0.9335 H 0 0 0 0 0 0 0.0647 3.7095 1.9548 H 0 0 0 0 0 0 -0.3726 2.1286 1.4383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03992770 > -33.1815 > 0.000114518 > 1 > ZINC03992770-826 $$$$ ZINC03992774 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4299 1.3051 1.5076 C 0 0 0 0 0 0 -1.5504 1.3148 3.0040 C 0 0 0 0 0 0 -2.5519 1.9292 3.8135 C 0 0 0 0 0 0 -2.1771 1.5983 5.0891 C 0 0 0 0 0 0 -1.0164 0.8641 5.0031 N 0 0 0 0 0 0 -0.6299 0.6940 3.7248 N 0 0 0 0 0 0 -0.2267 0.2824 6.0654 C 0 0 0 0 0 0 -3.7329 2.6871 3.3650 C 0 0 0 0 0 0 -4.2219 3.7268 3.9484 N 0 0 0 0 0 0 -3.5227 4.3052 4.9536 N 0 0 0 0 0 0 -4.0245 5.2128 5.8090 C 0 0 0 0 0 0 -5.1790 5.6328 5.7378 O 0 0 0 0 0 0 -3.1011 5.7569 6.9053 C 0 0 0 0 0 0 -2.0878 4.8042 7.3263 N 0 0 2 0 0 0 -0.8323 4.8027 6.8292 N 0 0 0 0 0 0 -0.3376 3.7784 7.4926 C 0 0 0 0 0 0 -1.2208 3.1494 8.3101 N 0 0 0 0 0 0 -2.3310 3.8065 8.2039 N 0 0 0 0 0 0 0.9738 3.3424 7.3513 N 0 0 0 0 0 0 -2.2085 0.6887 1.0588 H 0 0 0 0 0 0 -1.5218 2.3119 1.1007 H 0 0 0 0 0 0 -0.4669 0.9070 1.1859 H 0 0 0 0 0 0 -2.6410 1.8112 6.0421 H 0 0 0 0 0 0 0.7878 0.6794 6.0268 H 0 0 0 0 0 0 -0.1917 -0.8006 5.9463 H 0 0 0 0 0 0 -0.6651 0.5206 7.0348 H 0 0 0 0 0 0 -4.2327 2.3292 2.4642 H 0 0 0 0 0 0 -2.5639 3.9944 5.0361 H 0 0 0 0 0 0 -2.6144 6.6631 6.5449 H 0 0 0 0 0 0 -3.6986 6.0355 7.7738 H 0 0 0 0 0 0 1.6246 3.9582 6.8899 H 0 0 0 0 0 0 1.3305 2.7123 8.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03992774 > -34.4539 > 7.7987e-05 > 1 > 14_R_18_15_13 > 14_R_18_15_13 > ZINC03992774-827 $$$$ ZINC03992846 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.4620 5.5995 1.6566 C 0 0 0 0 0 0 0.8324 4.1595 1.7548 C 0 0 0 0 0 0 0.5374 3.1682 2.6470 C 0 0 0 0 0 0 1.2074 2.0020 2.1829 C 0 0 0 0 0 0 1.8673 2.3579 1.0390 C 0 0 0 0 0 0 1.6400 3.6788 0.7697 O 0 0 0 0 0 0 2.7041 1.5560 0.1636 C 0 0 0 0 0 0 3.3211 1.9196 -0.9098 N 0 0 0 0 0 0 3.2344 3.1987 -1.3508 N 0 0 0 0 0 0 3.8589 3.6610 -2.4480 C 0 0 0 0 0 0 4.5495 2.9444 -3.1731 O 0 0 0 0 0 0 3.6552 5.1304 -2.8327 C 0 0 0 0 0 0 3.7792 6.0416 -1.7084 N 0 0 3 0 0 0 4.9016 6.7400 -1.4369 N 0 0 0 0 0 0 4.4922 7.4013 -0.3748 C 0 0 0 0 0 0 3.2103 7.1476 -0.0019 N 0 0 0 0 0 0 2.7569 6.2921 -0.8598 N 0 0 0 0 0 0 5.3009 8.2894 0.3256 N 0 0 0 0 0 0 1.2873 6.2323 1.9831 H 0 0 0 0 0 0 0.2187 5.8705 0.6291 H 0 0 0 0 0 0 -0.4039 5.8247 2.2788 H 0 0 0 0 0 0 -0.0826 3.2700 3.5263 H 0 0 0 0 0 0 1.2076 1.0201 2.6335 H 0 0 0 0 0 0 2.8121 0.5156 0.4711 H 0 0 0 0 0 0 2.6644 3.8098 -0.7741 H 0 0 0 0 0 0 4.3847 5.4101 -3.5935 H 0 0 0 0 0 0 2.6675 5.2499 -3.2774 H 0 0 0 0 0 0 6.2890 8.2819 0.1303 H 0 0 0 0 0 0 4.9854 8.5987 1.2308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03992846 > -21.0765 > 0.00012336 > 1 > ZINC03992846-828 $$$$ ZINC03992904 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.9745 6.5884 0.9761 C 0 0 0 0 0 0 1.9188 5.7972 0.2956 N 0 3 0 0 0 0 1.9645 4.4552 0.4791 C 0 0 0 0 0 0 1.0606 3.5864 -0.1660 C 0 0 0 0 0 0 0.0946 4.1384 -1.0338 C 0 0 0 0 0 0 0.0462 5.5366 -1.1983 C 0 0 0 0 0 0 0.9655 6.3656 -0.5099 C 0 0 0 0 0 0 0.8521 7.8320 -0.6815 C 0 0 0 0 0 0 0.6340 8.6837 0.2327 N 0 0 0 0 0 0 0.4174 8.0193 1.4816 O 0 0 0 0 0 0 1.2062 2.1088 0.0369 C 0 0 0 0 0 0 2.2945 1.6497 0.3656 O 0 0 0 0 0 0 0.0979 1.3728 -0.0897 N 0 0 0 0 0 0 0.0633 -0.0724 0.1040 C 0 0 0 0 0 0 -1.3524 -0.6180 -0.1316 C 0 0 0 0 0 0 -1.4467 -2.1379 0.0562 C 0 0 0 0 0 0 -2.7813 -2.5292 -0.1803 O 0 0 0 0 0 0 3.2538 7.4520 0.3735 H 0 0 0 0 0 0 2.6004 6.9031 1.9500 H 0 0 0 0 0 0 3.8646 5.9726 1.1105 H 0 0 0 0 0 0 2.7420 4.0829 1.1324 H 0 0 0 0 0 0 -0.6005 3.5073 -1.5743 H 0 0 0 0 0 0 -0.7080 5.9725 -1.8441 H 0 0 0 0 0 0 0.9672 8.1887 -1.7090 H 0 0 0 0 0 0 0.0422 8.7155 2.0155 H 0 0 0 0 0 0 -0.7715 1.8282 -0.3184 H 0 0 0 0 0 0 0.7682 -0.5479 -0.5812 H 0 0 0 0 0 0 0.3951 -0.3116 1.1164 H 0 0 0 0 0 0 -2.0514 -0.1333 0.5520 H 0 0 0 0 0 0 -1.6800 -0.3658 -1.1414 H 0 0 0 0 0 0 -0.7852 -2.6585 -0.6384 H 0 0 0 0 0 0 -1.1562 -2.4249 1.0682 H 0 0 0 0 0 0 -2.8591 -3.4675 -0.0721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M CHG 1 2 1 M END > ZINC03992904 > 1.01554 > 5.69322e-05 > 1 > ZINC03992904-829 $$$$ ZINC03993019 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -3.6450 1.8663 -2.7701 C 0 0 0 0 0 0 -3.2853 1.2709 -1.5307 O 0 0 0 0 0 0 -3.0037 2.0958 -0.4656 C 0 0 0 0 0 0 -3.1004 3.5046 -0.5007 C 0 0 0 0 0 0 -2.7983 4.2614 0.6453 C 0 0 0 0 0 0 -2.4029 3.6393 1.8490 C 0 0 0 0 0 0 -2.2790 2.2220 1.8891 C 0 0 0 0 0 0 -2.5941 1.4725 0.7275 C 0 0 0 0 0 0 -1.8713 1.6274 3.0671 O 0 0 0 0 0 0 -1.5151 0.2481 3.0432 C 0 0 0 0 0 0 -2.0942 4.5508 2.9891 C 0 0 0 0 0 0 -2.5051 4.5438 4.2212 N 0 0 0 0 0 0 -3.2998 3.4386 4.4162 N 0 0 0 0 0 0 -3.9302 3.2161 5.5867 C 0 0 0 0 0 0 -4.3488 3.9723 7.4373 H 0 0 0 0 0 0 -4.6967 1.9756 5.7441 C 0 0 0 0 0 0 -5.7369 1.7876 6.7032 C 0 0 0 0 0 0 -6.1915 0.5674 6.6485 N 0 0 0 0 0 0 -5.4609 -0.0360 5.6120 O 0 0 0 0 0 0 -4.5343 0.8678 5.0652 N 0 0 0 0 0 0 -6.2139 2.7129 7.6440 N 0 0 0 0 0 0 -3.8097 1.0836 -3.5108 H 0 0 0 0 0 0 -4.5701 2.4379 -2.6850 H 0 0 0 0 0 0 -2.8525 2.5141 -3.1473 H 0 0 0 0 0 0 -3.4029 4.0279 -1.3960 H 0 0 0 0 0 0 -2.8773 5.3384 0.5861 H 0 0 0 0 0 0 -2.5282 0.3948 0.7130 H 0 0 0 0 0 0 -2.3844 -0.3862 2.8639 H 0 0 0 0 0 0 -1.1003 -0.0346 4.0109 H 0 0 0 0 0 0 -0.7546 0.0407 2.2885 H 0 0 0 0 0 0 -1.4488 5.3891 2.7208 H 0 0 0 0 0 0 -3.2644 2.6926 3.7209 H 0 0 0 0 0 0 -6.8793 3.3605 7.2387 H 0 0 0 0 0 0 -6.7268 2.2172 8.3672 H 0 0 0 0 0 0 -3.8202 4.1219 6.5793 N 0 3 0 0 0 0 -3.2423 4.9425 6.4545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 16 1 0 0 0 14 35 2 0 0 0 15 35 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03993019 > 60.1469 > 0.000116007 > 1 > ZINC03993019-830 $$$$ ZINC03993020 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 1.9230 5.4870 1.8068 C 0 0 0 0 0 0 1.7501 4.8095 0.5702 O 0 0 0 0 0 0 2.4435 3.6387 0.3559 C 0 0 0 0 0 0 3.2107 2.9860 1.3523 C 0 0 0 0 0 0 3.8717 1.7765 1.0682 C 0 0 0 0 0 0 3.7698 1.1999 -0.2119 C 0 0 0 0 0 0 3.0368 1.8633 -1.2188 C 0 0 0 0 0 0 2.3690 3.0785 -0.9397 C 0 0 0 0 0 0 1.6068 3.7376 -1.8772 O 0 0 0 0 0 0 1.9732 3.6009 -3.2429 C 0 0 0 0 0 0 4.4110 -0.1047 -0.4826 C 0 0 0 0 0 0 3.8364 -1.2323 -0.7700 N 0 0 0 0 0 0 2.4649 -1.0747 -0.6593 N 0 0 0 0 0 0 1.6252 -2.1059 -0.9118 C 0 0 0 0 0 0 1.6031 -4.0992 -1.4783 H 0 0 0 0 0 0 0.2927 -1.9099 -0.7908 N 0 0 0 0 0 0 -0.7908 -2.8272 -0.9990 N 0 3 0 0 0 0 -0.4980 -3.9665 -1.3393 O 0 0 0 0 0 0 -1.8999 -2.3540 -0.8087 O 0 5 0 0 0 0 2.9702 5.7361 1.9841 H 0 0 0 0 0 0 1.3626 6.4218 1.7849 H 0 0 0 0 0 0 1.5439 4.8968 2.6420 H 0 0 0 0 0 0 3.3016 3.3941 2.3481 H 0 0 0 0 0 0 4.4457 1.2925 1.8472 H 0 0 0 0 0 0 2.9852 1.4273 -2.2057 H 0 0 0 0 0 0 1.6712 2.6323 -3.6417 H 0 0 0 0 0 0 1.4662 4.3685 -3.8281 H 0 0 0 0 0 0 3.0467 3.7322 -3.3883 H 0 0 0 0 0 0 5.5016 -0.1090 -0.4295 H 0 0 0 0 0 0 2.1335 -0.1585 -0.3737 H 0 0 0 0 0 0 -0.0833 -1.0154 -0.5177 H 0 0 0 0 0 0 2.1724 -3.2813 -1.2743 N 0 3 0 0 0 0 3.1828 -3.3455 -1.3387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 16 1 0 0 0 14 32 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 32 33 1 0 0 0 M CHG 3 17 1 19 -1 32 1 M END > ZINC03993020 > 35.5202 > 3.76644e-05 > 1 > ZINC03993020-831 $$$$ ZINC03993200 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.8358 7.8825 -1.4397 C 0 0 0 0 0 0 -0.6973 7.2855 -0.7674 N 0 0 0 0 0 0 0.3027 6.4670 -1.2670 C 0 0 0 0 0 0 1.1248 6.1430 -0.2124 C 0 0 0 0 0 0 0.5946 6.8782 0.8843 C 0 0 0 0 0 0 -0.5083 7.5356 0.5527 N 0 0 0 0 0 0 2.2517 5.3100 -0.1475 N 0 0 0 0 0 0 2.1486 4.0392 -0.2539 C 0 0 0 0 0 0 0.9318 3.1935 -0.4066 C 0 0 0 0 0 0 -0.2360 3.4340 0.3536 C 0 0 0 0 0 0 -1.3791 2.6294 0.1953 C 0 0 0 0 0 0 -1.3702 1.5616 -0.7199 C 0 0 0 0 0 0 -0.2086 1.2901 -1.4811 C 0 0 0 0 0 0 0.9299 2.1042 -1.3133 C 0 0 0 0 0 0 2.0178 1.7966 -2.0789 O 0 0 0 0 0 0 -0.0990 0.2653 -2.3993 O 0 0 0 0 0 0 -1.2415 -0.5468 -2.6303 C 0 0 0 0 0 0 0.4157 6.0028 -2.6789 C 0 0 0 0 0 0 -0.5375 5.9890 -3.4513 O 0 0 0 0 0 0 1.6289 5.6643 -3.0968 N 0 0 0 0 0 0 -1.4952 8.4535 -2.3035 H 0 0 0 0 0 0 -2.5135 7.0979 -1.7768 H 0 0 0 0 0 0 -2.3737 8.5498 -0.7653 H 0 0 0 0 0 0 0.9490 6.9268 1.9039 H 0 0 0 0 0 0 3.0798 3.4663 -0.2616 H 0 0 0 0 0 0 -0.2637 4.2428 1.0689 H 0 0 0 0 0 0 -2.2654 2.8347 0.7788 H 0 0 0 0 0 0 -2.2650 0.9663 -0.8167 H 0 0 0 0 0 0 1.7899 1.0447 -2.6121 H 0 0 0 0 0 0 -1.5405 -1.0806 -1.7271 H 0 0 0 0 0 0 -2.0828 0.0429 -2.9972 H 0 0 0 0 0 0 -1.0065 -1.2922 -3.3900 H 0 0 0 0 0 0 2.3752 5.6863 -2.4150 H 0 0 0 0 0 0 1.7602 5.3530 -4.0434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03993200 > 21.5401 > 6.94534e-05 > 1 > ZINC03993200-832 $$$$ ZINC03993240 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.6910 -0.4584 6.7154 C 0 0 0 0 0 0 -0.3193 -0.7755 5.7116 N 0 0 0 0 0 0 -0.6197 0.0441 4.6178 C 0 0 0 0 0 0 -0.0901 1.2804 4.2160 C 0 0 0 0 0 0 -0.6208 1.8573 3.0373 C 0 0 0 0 0 0 -1.6424 1.2094 2.2864 C 0 0 0 0 0 0 -2.1652 -0.0316 2.7402 C 0 0 0 0 0 0 -1.6170 -0.5858 3.9075 C 0 0 0 0 0 0 -1.9050 -1.7789 4.5795 N 0 0 0 0 0 0 -1.1097 -1.8744 5.6708 C 0 0 0 0 0 0 -1.1094 -2.7937 6.4871 O 0 0 0 0 0 0 -2.9042 -2.7439 4.1329 C 0 0 0 0 0 0 -2.1629 1.8738 1.0639 C 0 0 0 0 0 0 -2.5425 1.3661 -0.0396 N 0 0 0 0 0 0 -2.3293 0.0238 -0.3476 N 0 0 0 0 0 0 -3.2480 -0.7650 -0.9286 C 0 0 0 0 0 0 -2.8130 -1.9951 -1.1208 N 0 0 0 0 0 0 -1.5219 -1.9469 -0.6355 N 0 0 0 0 0 0 -1.2262 -0.7578 -0.1908 N 0 0 0 0 0 0 -4.5055 -0.2944 -1.2572 N 0 0 0 0 0 0 0.4432 0.4746 7.2215 H 0 0 0 0 0 0 0.7649 -1.2417 7.4720 H 0 0 0 0 0 0 1.6696 -0.3516 6.2474 H 0 0 0 0 0 0 0.6913 1.7684 4.7805 H 0 0 0 0 0 0 -0.2264 2.8063 2.7018 H 0 0 0 0 0 0 -2.9535 -0.5461 2.2101 H 0 0 0 0 0 0 -2.7076 -3.0453 3.1035 H 0 0 0 0 0 0 -2.8984 -3.6431 4.7515 H 0 0 0 0 0 0 -3.9017 -2.3074 4.1823 H 0 0 0 0 0 0 -2.2286 2.9612 1.1548 H 0 0 0 0 0 0 -4.6641 0.7006 -1.2384 H 0 0 0 0 0 0 -5.0982 -0.8607 -1.8423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03993240 > 28.9073 > 0.000136665 > 1 > ZINC03993240-833 $$$$ ZINC03995747 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -0.1813 -5.0262 -0.3424 C 0 0 0 0 0 0 0.3370 -4.1069 0.7501 C 0 0 0 0 0 0 0.9455 -4.5788 1.9359 C 0 0 0 0 0 0 1.3985 -3.5716 2.8187 C 0 0 0 0 0 0 1.2326 -2.2609 2.5452 N 0 0 0 0 0 0 0.6442 -1.9501 1.4065 C 0 0 0 0 0 0 0.1905 -2.7917 0.4917 N 0 0 0 0 0 0 0.4953 -0.6162 1.1635 N 0 0 0 0 0 0 0.1740 0.0066 -0.1041 C 0 0 0 0 0 0 -0.0878 1.4981 0.1114 C 0 0 0 0 0 0 1.0456 2.0642 0.7448 O 0 0 0 0 0 0 1.9929 -3.8439 3.9958 N 0 0 0 0 0 0 2.6811 -2.9039 4.8601 C 0 0 0 0 0 0 3.1458 -3.6304 6.1237 C 0 0 0 0 0 0 3.8856 -4.7718 5.7269 O 0 0 0 0 0 0 1.0819 -6.0192 2.2219 N 0 3 0 0 0 0 2.1448 -6.4219 2.6814 O 0 0 0 0 0 0 0.1255 -6.7492 1.9837 O 0 5 0 0 0 0 0.5462 -5.8046 -0.5725 H 0 0 0 0 0 0 -1.1114 -5.4996 -0.0282 H 0 0 0 0 0 0 -0.3791 -4.4738 -1.2617 H 0 0 0 0 0 0 0.9711 -0.0061 1.8128 H 0 0 0 0 0 0 -0.7013 -0.4767 -0.5405 H 0 0 0 0 0 0 1.0049 -0.1460 -0.7940 H 0 0 0 0 0 0 -0.2671 1.9944 -0.8436 H 0 0 0 0 0 0 -0.9734 1.6511 0.7308 H 0 0 0 0 0 0 0.9025 2.9928 0.8533 H 0 0 0 0 0 0 2.3546 -4.7860 4.1217 H 0 0 0 0 0 0 3.5326 -2.4848 4.3218 H 0 0 0 0 0 0 2.0194 -2.0743 5.1142 H 0 0 0 0 0 0 3.7650 -2.9742 6.7374 H 0 0 0 0 0 0 2.2919 -3.9376 6.7298 H 0 0 0 0 0 0 4.1906 -5.2236 6.4998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03995747 > -114.026 > 5.24561e-05 > 1 > ZINC03995747-834 $$$$ ZINC03997154 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -7.9904 1.1621 -1.7404 C 0 0 0 0 0 0 -7.4794 0.7867 -0.3649 C 0 0 0 0 0 0 -8.3128 0.0992 0.5411 C 0 0 0 0 0 0 -7.8291 -0.2602 1.8146 C 0 0 0 0 0 0 -6.5082 0.0624 2.1911 C 0 0 0 0 0 0 -5.6823 0.7657 1.2855 C 0 0 0 0 0 0 -6.1624 1.1190 0.0106 C 0 0 0 0 0 0 -5.9929 -0.3422 3.5153 C 0 0 0 0 0 0 -4.9884 -1.1383 3.6683 N 0 0 0 0 0 0 -4.4257 -1.7037 2.5719 N 0 0 0 0 0 0 -3.2097 -2.2677 2.5454 C 0 0 0 0 0 0 -2.5033 -2.4297 3.5390 O 0 0 0 0 0 0 -2.6762 -2.6621 1.1738 C 0 0 0 0 0 0 -2.5165 -1.4754 0.3584 N 0 0 0 0 0 0 -1.7219 -0.4069 0.4930 C 0 0 0 0 0 0 -1.9287 0.4729 -0.4692 N 0 0 0 0 0 0 -2.9203 -0.1168 -1.2350 N 0 0 0 0 0 0 -3.2748 -1.2728 -0.7474 N 0 0 0 0 0 0 -0.8272 -0.2671 1.5366 N 0 0 0 0 0 0 -6.6468 0.2291 4.7390 C 0 0 0 0 0 0 -9.0783 1.2336 -1.7509 H 0 0 0 0 0 0 -7.5873 2.1262 -2.0523 H 0 0 0 0 0 0 -7.6877 0.4118 -2.4713 H 0 0 0 0 0 0 -9.3239 -0.1608 0.2616 H 0 0 0 0 0 0 -8.4733 -0.7968 2.4964 H 0 0 0 0 0 0 -4.6698 1.0276 1.5608 H 0 0 0 0 0 0 -5.5113 1.6409 -0.6773 H 0 0 0 0 0 0 -4.9331 -1.5554 1.7090 H 0 0 0 0 0 0 -3.3575 -3.3612 0.6886 H 0 0 0 0 0 0 -1.7074 -3.1521 1.2713 H 0 0 0 0 0 0 -0.3354 0.6063 1.6451 H 0 0 0 0 0 0 -0.8565 -0.8802 2.3417 H 0 0 0 0 0 0 -6.5792 1.3170 4.7363 H 0 0 0 0 0 0 -7.7007 -0.0441 4.7819 H 0 0 0 0 0 0 -6.1726 -0.1320 5.6527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03997154 > -22.588 > 0.000145848 > 1 > ZINC03997154-835 $$$$ ZINC03997273 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.9661 1.2859 6.3523 C 0 0 0 0 0 0 -2.8902 2.4378 6.1185 C 0 0 0 0 0 0 -3.7149 3.0943 6.9878 C 0 0 0 0 0 0 -4.3791 4.1234 6.2621 C 0 0 0 0 0 0 -3.9434 4.0846 4.9621 C 0 0 0 0 0 0 -3.0257 3.0422 4.8747 N 0 0 0 0 0 0 -2.3341 2.6569 3.7081 C 0 0 0 0 0 0 -2.7578 1.5230 2.9839 C 0 0 0 0 0 0 -2.0657 1.1365 1.8181 C 0 0 0 0 0 0 -0.9530 1.8857 1.3879 C 0 0 0 0 0 0 -0.5300 3.0228 2.1048 C 0 0 0 0 0 0 -1.2229 3.4079 3.2708 C 0 0 0 0 0 0 -0.0923 1.3953 -0.1041 S 0 0 0 0 0 0 0.4551 0.0445 0.0688 O 0 0 0 0 0 0 0.7498 2.5135 -0.5478 O 0 0 0 0 0 0 -1.3472 1.2724 -1.2431 N 0 0 0 0 0 0 -4.2949 4.9213 3.7676 C 0 0 0 0 0 0 -5.3516 5.1166 6.8008 C 0 0 0 0 0 0 -6.0964 5.0777 7.8349 N 0 0 0 0 0 0 -5.9997 3.8192 8.5031 O 0 0 0 0 0 0 -0.9489 1.5318 6.0466 H 0 0 0 0 0 0 -1.9405 1.0167 7.4083 H 0 0 0 0 0 0 -2.2882 0.4079 5.7924 H 0 0 0 0 0 0 -3.8224 2.8644 8.0377 H 0 0 0 0 0 0 -3.6106 0.9543 3.3260 H 0 0 0 0 0 0 -2.3743 0.2698 1.2514 H 0 0 0 0 0 0 0.3237 3.5885 1.7601 H 0 0 0 0 0 0 -0.9045 4.2740 3.8331 H 0 0 0 0 0 0 -0.9988 0.7396 -2.0372 H 0 0 0 0 0 0 -1.6146 2.2102 -1.5327 H 0 0 0 0 0 0 -4.4049 4.3074 2.8734 H 0 0 0 0 0 0 -5.2377 5.4485 3.9101 H 0 0 0 0 0 0 -3.5201 5.6635 3.5753 H 0 0 0 0 0 0 -5.4211 6.0216 6.1922 H 0 0 0 0 0 0 -6.6133 3.9236 9.2160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 20 35 1 0 0 0 M END > ZINC03997273 > 4.26041 > 0.000178905 > 1 > ZINC03997273-836 $$$$ ZINC03997348 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.0122 -3.8877 1.6251 C 0 0 0 0 0 0 5.2344 -2.3762 1.5512 C 0 0 0 0 0 0 4.0191 -1.7666 1.1406 O 0 0 0 0 0 0 3.9974 -0.3951 0.9854 C 0 0 0 0 0 0 5.0960 0.4583 1.2443 C 0 0 0 0 0 0 4.9668 1.8472 1.0647 C 0 0 0 0 0 0 3.7485 2.3923 0.6196 C 0 0 0 0 0 0 2.6426 1.5586 0.3315 C 0 0 0 0 0 0 2.7823 0.1635 0.5398 C 0 0 0 0 0 0 1.7561 -0.7085 0.3170 O 0 0 0 0 0 0 1.3443 2.1263 -0.1281 C 0 0 0 0 0 0 1.1054 3.1110 -0.9014 N 0 0 0 0 0 0 2.1025 3.7286 -1.6535 N 0 0 0 0 0 0 2.1759 5.0561 -1.8429 C 0 0 0 0 0 0 3.1973 5.4072 -2.6004 N 0 0 0 0 0 0 3.7820 4.1964 -2.9115 N 0 0 0 0 0 0 3.1350 3.2033 -2.3685 N 0 0 0 0 0 0 1.2596 5.9218 -1.2754 N 0 0 0 0 0 0 4.2267 -4.1332 2.3402 H 0 0 0 0 0 0 4.7195 -4.2877 0.6540 H 0 0 0 0 0 0 5.9218 -4.4008 1.9377 H 0 0 0 0 0 0 6.0314 -2.1572 0.8386 H 0 0 0 0 0 0 5.5372 -2.0018 2.5304 H 0 0 0 0 0 0 6.0454 0.0748 1.5851 H 0 0 0 0 0 0 5.8051 2.4986 1.2673 H 0 0 0 0 0 0 3.6725 3.4631 0.4975 H 0 0 0 0 0 0 2.0790 -1.5852 0.4862 H 0 0 0 0 0 0 0.4757 1.6084 0.2873 H 0 0 0 0 0 0 0.4205 5.5269 -0.8802 H 0 0 0 0 0 0 1.2346 6.8773 -1.5914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03997348 > -3.09299 > 0.000115549 > 1 > ZINC03997348-837 $$$$ ZINC04000990 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.0918 6.5523 -1.1237 C 0 0 0 0 0 0 -2.0383 5.5125 -0.8042 C 0 0 0 0 0 0 -1.1870 5.6822 0.3064 C 0 0 0 0 0 0 -0.2092 4.7130 0.6030 C 0 0 0 0 0 0 -0.0762 3.5605 -0.1985 C 0 0 0 0 0 0 -0.9189 3.4056 -1.3239 C 0 0 0 0 0 0 -1.8985 4.3724 -1.6209 C 0 0 0 0 0 0 0.9257 2.6334 0.1099 N 0 0 0 0 0 0 0.6006 1.4184 0.4138 C 0 0 0 0 0 0 1.6600 0.5674 0.6832 N 0 0 0 0 0 0 2.5713 0.9885 0.6160 H 0 0 0 0 0 0 1.4820 -0.7631 1.0255 C 0 0 0 0 0 0 0.2925 -1.2711 1.1050 N 0 0 0 0 0 0 -0.8118 -0.3658 0.8208 C 0 0 0 0 0 0 -0.6967 0.8766 0.5039 N 0 0 0 0 0 0 -2.2128 -0.9378 0.9172 C 0 0 0 0 0 0 -2.6790 -1.5402 -0.4095 C 0 0 0 0 0 0 -3.7888 -1.2612 -0.8666 O 0 0 0 0 0 0 -1.7448 -2.5390 -1.1075 C 0 0 0 0 0 0 -2.4406 -3.2557 -2.1172 O 0 0 0 0 0 0 -1.6006 -4.1672 -2.8000 C 0 0 0 0 0 0 2.6123 -1.5143 1.2727 N 0 0 0 0 0 0 -2.6890 7.2964 -1.8111 H 0 0 0 0 0 0 -3.9639 6.0908 -1.5877 H 0 0 0 0 0 0 -3.4234 7.0622 -0.2189 H 0 0 0 0 0 0 -1.2785 6.5551 0.9358 H 0 0 0 0 0 0 0.4393 4.8542 1.4549 H 0 0 0 0 0 0 -0.8223 2.5371 -1.9587 H 0 0 0 0 0 0 -2.5405 4.2318 -2.4780 H 0 0 0 0 0 0 -2.2407 -1.7069 1.6879 H 0 0 0 0 0 0 -2.9072 -0.1525 1.2162 H 0 0 0 0 0 0 -0.9098 -1.9954 -1.5507 H 0 0 0 0 0 0 -1.3413 -3.2318 -0.3684 H 0 0 0 0 0 0 -0.7786 -3.6498 -3.2966 H 0 0 0 0 0 0 -1.1863 -4.9099 -2.1169 H 0 0 0 0 0 0 -2.1750 -4.6942 -3.5619 H 0 0 0 0 0 0 2.5483 -2.4854 1.5468 H 0 0 0 0 0 0 3.5677 -1.1908 1.2466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04000990 > -6.02273 > 0.000109457 > 1 > ZINC04000990-838 $$$$ ZINC04001166 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.0647 0.7188 0.0456 C 0 0 0 0 0 0 -4.7422 2.1981 0.0808 C 0 0 0 0 0 0 -3.5491 2.6887 0.1141 N 0 0 0 0 0 0 -2.4918 1.8853 0.0945 N 0 0 0 0 0 0 -1.1604 2.3294 0.1904 C 0 0 0 0 0 0 -0.0233 1.4942 0.0434 C 0 0 0 0 0 0 1.0728 2.1810 0.2171 N 0 0 0 0 0 0 0.6250 3.4928 0.4627 O 0 0 0 0 0 0 -0.7811 3.5578 0.4349 N 0 0 0 0 0 0 -0.0325 0.1263 -0.2593 N 0 0 0 0 0 0 -5.8956 3.1691 0.0556 C 0 0 0 0 0 0 -6.7155 3.0731 -1.2216 C 0 0 0 0 0 0 -6.1918 3.5864 -2.4381 C 0 0 0 0 0 0 -6.9355 3.5051 -3.6375 C 0 0 0 0 0 0 -8.2026 2.9042 -3.5819 C 0 0 0 0 0 0 -8.7166 2.4064 -2.4027 C 0 0 0 0 0 0 -7.9996 2.4746 -1.1977 C 0 0 0 0 0 0 -9.9481 1.8831 -2.6283 O 0 0 0 0 0 0 -10.2005 2.0730 -3.9971 C 0 0 0 0 0 0 -9.0951 2.7095 -4.5853 O 0 0 0 0 0 0 -5.8088 0.4809 0.8056 H 0 0 0 0 0 0 -5.4881 0.4480 -0.9218 H 0 0 0 0 0 0 -4.2115 0.0686 0.2273 H 0 0 0 0 0 0 -2.5941 0.8851 0.0344 H 0 0 0 0 0 0 0.8618 -0.2653 -0.5125 H 0 0 0 0 0 0 -0.8152 -0.2246 -0.7859 H 0 0 0 0 0 0 -6.5362 2.9964 0.9206 H 0 0 0 0 0 0 -5.5345 4.1945 0.1538 H 0 0 0 0 0 0 -5.2112 4.0420 -2.4516 H 0 0 0 0 0 0 -6.5451 3.8914 -4.5672 H 0 0 0 0 0 0 -8.4241 2.0776 -0.2876 H 0 0 0 0 0 0 -11.0884 2.6939 -4.1223 H 0 0 0 0 0 0 -10.3647 1.1076 -4.4769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC04001166 > 21.6414 > 7.41439e-05 > 1 > ZINC04001166-839 $$$$ ZINC04002696 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.6754 -5.6192 -2.9428 C 0 0 0 0 0 0 1.6623 -4.6602 -3.4110 N 0 0 0 0 0 0 2.2153 -4.6520 -4.6879 C 0 0 0 0 0 0 3.0970 -3.6018 -4.7364 C 0 0 0 0 0 0 3.1017 -2.9553 -3.5068 N 0 0 0 0 0 0 2.2290 -3.6235 -2.7480 C 0 0 0 0 0 0 1.9082 -3.2627 -1.3236 C 0 0 0 0 0 0 1.0852 -3.8612 -0.6274 O 0 0 0 0 0 0 2.6000 -2.2046 -0.8852 N 0 0 0 0 0 0 2.4876 -1.7418 0.4317 N 0 0 1 0 0 0 1.7276 -0.4877 0.5468 C 0 0 2 0 0 0 1.8066 -0.1794 1.5912 H 0 0 0 0 0 0 0.2173 -0.6043 0.2531 C 0 0 0 0 0 0 -0.3783 0.8089 0.2421 C 0 0 0 0 0 0 0.9544 1.9179 -0.3044 S 0 0 0 0 0 0 0.7054 2.3286 -1.6908 O 0 0 0 0 0 0 1.2076 2.8955 0.7601 O 0 0 0 0 0 0 2.2766 0.6730 -0.2908 C 0 0 0 0 0 0 -0.2395 -5.0999 -2.6554 H 0 0 0 0 0 0 0.4383 -6.3357 -3.7294 H 0 0 0 0 0 0 1.0651 -6.1624 -2.0812 H 0 0 0 0 0 0 1.9459 -5.3747 -5.4446 H 0 0 0 0 0 0 3.7214 -3.2650 -5.5522 H 0 0 0 0 0 0 3.2714 -1.7929 -1.5226 H 0 0 0 0 0 0 2.0426 -2.4758 0.9857 H 0 0 0 0 0 0 -0.2887 -1.2486 0.9728 H 0 0 0 0 0 0 0.0658 -1.0480 -0.7314 H 0 0 0 0 0 0 -1.2284 0.9203 -0.4294 H 0 0 0 0 0 0 -0.6712 1.1368 1.2384 H 0 0 0 0 0 0 3.1775 1.1233 0.1228 H 0 0 0 0 0 0 2.4553 0.4112 -1.3315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC04002696 > 11_R_10_18_13_12 > -24.8318 > 7.36287e-05 > 1 > 10_R_9_11_25 > 11_R_10_18_13_12 > 10_R_9_11_25 > 11_R_10_18_13_12 > ZINC04002696-840 $$$$ ZINC04002696 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.5185 -5.8520 -3.0227 C 0 0 0 0 0 0 1.7827 -4.4806 -3.4796 N 0 0 0 0 0 0 2.0241 -4.0886 -4.7770 C 0 0 0 0 0 0 2.2152 -2.7256 -4.7620 C 0 0 0 0 0 0 1.8387 -3.3934 -2.6882 C 0 0 0 0 0 0 1.6073 -3.3317 -1.1968 C 0 0 0 0 0 0 1.0213 -4.2277 -0.5957 O 0 0 0 0 0 0 2.0925 -2.2472 -0.5772 N 0 0 0 0 0 0 1.8399 -1.9873 0.7722 N 0 0 1 0 0 0 1.3702 -0.6065 0.9931 C 0 0 2 0 0 0 1.3152 -0.4826 2.0766 H 0 0 0 0 0 0 -0.0488 -0.3314 0.4129 C 0 0 0 0 0 0 -0.0247 0.8060 -0.6289 C 0 0 0 0 0 0 1.6973 1.0182 -1.1314 S 0 0 0 0 0 0 2.0146 -0.0018 -2.1500 O 0 0 0 0 0 0 2.0048 2.4332 -1.3418 O 0 0 0 0 0 0 2.3584 0.4493 0.4547 C 0 0 0 0 0 0 0.4971 -5.9203 -2.6447 H 0 0 0 0 0 0 1.6385 -6.5499 -3.8520 H 0 0 0 0 0 0 2.2203 -6.1188 -2.2307 H 0 0 0 0 0 0 2.0379 -4.7899 -5.6040 H 0 0 0 0 0 0 2.4198 -2.0288 -5.5671 H 0 0 0 0 0 0 2.5493 -1.5131 -1.1054 H 0 0 0 0 0 0 1.1761 -2.6778 1.1316 H 0 0 0 0 0 0 -0.7404 -0.0769 1.2177 H 0 0 0 0 0 0 -0.4572 -1.2335 -0.0445 H 0 0 0 0 0 0 -0.6491 0.6304 -1.5036 H 0 0 0 0 0 0 -0.3343 1.7517 -0.1815 H 0 0 0 0 0 0 2.3684 1.3240 1.1069 H 0 0 0 0 0 0 3.3908 0.1178 0.3513 H 0 0 0 0 0 0 2.0857 -2.3261 -3.4568 N 0 3 0 0 0 0 2.1155 -1.3556 -3.1163 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 22 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 31 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC04002696 > 10_R_9_17_12_11 > -16.1844 > 7.5945e-05 > 1 > 9_R_8_10_24 > 10_R_9_17_12_11 > 9_R_8_10_24 > 10_R_9_17_12_11 > ZINC04002696-841 $$$$ ZINC04003674 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.0759 0.8395 -2.7735 C 0 0 0 0 0 0 -1.0580 -0.0051 -1.4843 C 0 0 0 0 0 0 -1.1425 -1.4914 -1.8944 C 0 0 0 0 0 0 -2.3076 0.3189 -0.6418 C 0 0 0 0 0 0 0.2073 0.3233 -0.6718 C 0 0 0 0 0 0 0.4173 1.6413 -0.2149 C 0 0 0 0 0 0 1.5587 1.9990 0.5344 C 0 0 0 0 0 0 2.5238 1.0028 0.8389 C 0 0 0 0 0 0 2.3347 -0.3341 0.3984 C 0 0 0 0 0 0 1.1852 -0.6488 -0.3622 C 0 0 0 0 0 0 3.3586 -1.3812 0.6907 C 0 0 0 0 0 0 3.2150 -2.6150 0.9864 N 0 0 0 0 0 0 1.8373 -2.9471 1.1753 O 0 0 0 0 0 0 3.6395 1.3229 1.5752 O 0 0 0 0 0 0 1.7614 3.4197 0.9334 C 0 0 0 0 0 0 0.9386 4.2421 1.4529 N 0 0 0 0 0 0 -0.3016 3.5971 1.7535 O 0 0 0 0 0 0 -0.1919 0.6455 -3.3822 H 0 0 0 0 0 0 -1.9503 0.6144 -3.3851 H 0 0 0 0 0 0 -1.1000 1.9090 -2.5653 H 0 0 0 0 0 0 -1.1563 -2.1489 -1.0241 H 0 0 0 0 0 0 -2.0520 -1.6954 -2.4605 H 0 0 0 0 0 0 -0.3037 -1.7845 -2.5269 H 0 0 0 0 0 0 -2.3640 1.3743 -0.3754 H 0 0 0 0 0 0 -3.2252 0.0759 -1.1784 H 0 0 0 0 0 0 -2.3111 -0.2510 0.2882 H 0 0 0 0 0 0 -0.3063 2.4078 -0.4502 H 0 0 0 0 0 0 1.0775 -1.6644 -0.7078 H 0 0 0 0 0 0 4.3850 -1.0082 0.6389 H 0 0 0 0 0 0 1.8878 -3.8420 1.4806 H 0 0 0 0 0 0 3.5237 2.0664 2.1483 H 0 0 0 0 0 0 2.7756 3.7836 0.7481 H 0 0 0 0 0 0 -0.7998 4.2936 2.1587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 M END > ZINC04003674 > 47.3674 > 6.46309e-05 > 1 > ZINC04003674-842 $$$$ ZINC04003675 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.5480 -5.2488 2.3874 C 0 0 0 0 0 0 -3.5617 -4.8831 0.8900 C 0 0 0 0 0 0 -4.8008 -3.9975 0.6349 C 0 0 0 0 0 0 -3.7232 -6.1661 0.0509 C 0 0 0 0 0 0 -2.2383 -4.1897 0.5180 C 0 0 0 0 0 0 -1.0217 -4.8834 0.6882 C 0 0 0 0 0 0 0.2245 -4.3087 0.3535 C 0 0 0 0 0 0 0.2526 -2.9767 -0.1366 C 0 0 0 0 0 0 -0.9599 -2.2528 -0.3199 C 0 0 0 0 0 0 -2.1855 -2.8735 0.0071 C 0 0 0 0 0 0 -1.0256 -0.8595 -0.8414 C 0 0 0 0 0 0 -0.0306 -0.1473 -1.1855 N 0 0 0 0 0 0 -0.5226 1.1191 -1.6262 O 0 0 0 0 0 0 1.4576 -2.3929 -0.4351 O 0 0 0 0 0 0 1.4924 -5.0695 0.5647 C 0 0 0 0 0 0 1.7475 -6.3104 0.4016 N 0 0 0 0 0 0 0.6463 -6.9951 -0.2007 O 0 0 0 0 0 0 -3.4142 -4.3619 3.0079 H 0 0 0 0 0 0 -4.4821 -5.7228 2.6907 H 0 0 0 0 0 0 -2.7450 -5.9430 2.6349 H 0 0 0 0 0 0 -4.8916 -3.7232 -0.4169 H 0 0 0 0 0 0 -5.7203 -4.5179 0.9057 H 0 0 0 0 0 0 -4.7716 -3.0810 1.2254 H 0 0 0 0 0 0 -2.9233 -6.8833 0.2354 H 0 0 0 0 0 0 -4.6626 -6.6733 0.2730 H 0 0 0 0 0 0 -3.7164 -5.9412 -1.0164 H 0 0 0 0 0 0 -1.0371 -5.8844 1.0918 H 0 0 0 0 0 0 -3.0940 -2.3103 -0.1392 H 0 0 0 0 0 0 -2.0353 -0.4441 -0.9222 H 0 0 0 0 0 0 0.2705 1.5785 -1.8682 H 0 0 0 0 0 0 1.3308 -1.5117 -0.7751 H 0 0 0 0 0 0 2.3188 -4.4444 0.9135 H 0 0 0 0 0 0 1.0131 -7.8520 -0.3679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 M END > ZINC04003675 > 39.9979 > 7.02292e-05 > 1 > ZINC04003675-843 $$$$ ZINC04003676 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -3.5476 -5.2497 2.3869 C 0 0 0 0 0 0 -3.5615 -4.8832 0.8897 C 0 0 0 0 0 0 -4.8005 -3.9974 0.6352 C 0 0 0 0 0 0 -3.7233 -6.1658 0.0499 C 0 0 0 0 0 0 -2.2381 -4.1898 0.5178 C 0 0 0 0 0 0 -2.1852 -2.8734 0.0075 C 0 0 0 0 0 0 -0.9596 -2.2527 -0.3194 C 0 0 0 0 0 0 0.2528 -2.9768 -0.1366 C 0 0 0 0 0 0 0.2246 -4.3090 0.3529 C 0 0 0 0 0 0 -1.0215 -4.8837 0.6874 C 0 0 0 0 0 0 1.4925 -5.0701 0.5635 C 0 0 0 0 0 0 1.7475 -6.3109 0.3998 N 0 0 0 0 0 0 0.6461 -6.9952 -0.2027 O 0 0 0 0 0 0 1.4579 -2.3929 -0.4350 O 0 0 0 0 0 0 -1.0253 -0.8591 -0.8401 C 0 0 0 0 0 0 -0.0302 -0.1468 -1.1841 N 0 0 0 0 0 0 -0.5221 1.1199 -1.6241 O 0 0 0 0 0 0 -3.4136 -4.3631 3.0078 H 0 0 0 0 0 0 -4.4817 -5.7237 2.6901 H 0 0 0 0 0 0 -2.7446 -5.9441 2.6339 H 0 0 0 0 0 0 -4.8915 -3.7226 -0.4164 H 0 0 0 0 0 0 -5.7200 -4.5178 0.9059 H 0 0 0 0 0 0 -4.7711 -3.0812 1.2262 H 0 0 0 0 0 0 -2.9234 -6.8832 0.2340 H 0 0 0 0 0 0 -4.6627 -6.6731 0.2720 H 0 0 0 0 0 0 -3.7166 -5.9404 -1.0172 H 0 0 0 0 0 0 -3.0937 -2.3100 -0.1384 H 0 0 0 0 0 0 -1.0369 -5.8849 1.0906 H 0 0 0 0 0 0 2.3190 -4.4452 0.9124 H 0 0 0 0 0 0 1.0128 -7.8520 -0.3704 H 0 0 0 0 0 0 1.3311 -1.5115 -0.7746 H 0 0 0 0 0 0 -2.0349 -0.4436 -0.9206 H 0 0 0 0 0 0 0.2709 1.5793 -1.8660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 33 1 0 0 0 M END > ZINC04003676 > 39.9979 > 8.12735e-05 > 1 > ZINC04003676-844 $$$$ ZINC04005986 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 1.1422 1.9975 -1.6328 C 0 0 0 0 0 0 2.1602 0.8828 -1.8109 C 0 0 0 0 0 0 3.4720 1.2215 -2.2098 C 0 0 0 0 0 0 4.4502 0.2238 -2.3816 C 0 0 0 0 0 0 4.1291 -1.1273 -2.1532 C 0 0 0 0 0 0 2.8267 -1.4786 -1.7554 C 0 0 0 0 0 0 1.8426 -0.4833 -1.5835 C 0 0 0 0 0 0 0.1938 -1.0325 -1.1012 S 0 0 0 0 0 0 -0.3164 -0.1562 -0.0381 O 0 0 0 0 0 0 0.2007 -2.4929 -0.9284 O 0 0 0 0 0 0 -0.7436 -0.7145 -2.4946 N 0 0 2 0 0 0 -0.4923 -1.4942 -3.6987 C 0 0 0 0 0 0 -1.0319 -0.6998 -4.8886 C 0 0 0 0 0 0 -0.4387 0.5883 -4.8567 O 0 0 0 0 0 0 5.0622 -2.0750 -2.3181 N 0 0 0 0 0 0 0.8381 2.0759 -0.5887 H 0 0 0 0 0 0 1.5552 2.9627 -1.9266 H 0 0 0 0 0 0 0.2564 1.8249 -2.2422 H 0 0 0 0 0 0 3.7390 2.2530 -2.3877 H 0 0 0 0 0 0 5.4459 0.5083 -2.6900 H 0 0 0 0 0 0 2.5676 -2.5124 -1.5818 H 0 0 0 0 0 0 -0.7083 0.2787 -2.7270 H 0 0 0 0 0 0 0.5786 -1.6670 -3.8145 H 0 0 0 0 0 0 -0.9719 -2.4701 -3.6100 H 0 0 0 0 0 0 -0.7881 -1.2021 -5.8262 H 0 0 0 0 0 0 -2.1186 -0.6105 -4.8369 H 0 0 0 0 0 0 -0.7249 1.0708 -5.6194 H 0 0 0 0 0 0 6.0318 -1.8263 -2.4531 H 0 0 0 0 0 0 4.8950 -3.0224 -2.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC04005986 > -19.3573 > 8.69573e-05 > 1 > 11_S_8_12_22 > 11_S_8_12_22 > ZINC04005986-845 $$$$ ZINC04030517 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.1339 6.0698 1.9804 C 0 0 0 0 0 0 -3.4094 4.7670 2.7031 C 0 0 0 0 0 0 -3.7717 4.7690 4.0649 C 0 0 0 0 0 0 -4.0257 3.5527 4.7299 C 0 0 0 0 0 0 -3.9228 2.3343 4.0274 C 0 0 0 0 0 0 -3.5757 2.3235 2.6598 C 0 0 0 0 0 0 -3.3061 3.5464 2.0072 C 0 0 0 0 0 0 -3.5040 1.1444 2.0161 N 0 0 0 0 0 0 -3.7294 0.7907 0.3453 S 0 0 0 0 0 0 -3.9562 -0.6604 0.2953 O 0 0 0 0 0 0 -2.6165 1.4297 -0.3708 O 0 0 0 0 0 0 -5.2298 1.6101 -0.0554 C 0 0 0 0 0 0 -5.4186 2.9135 -0.5895 C 0 0 0 0 0 0 -6.7701 3.0916 -0.6980 C 0 0 0 0 0 0 -7.4302 1.9678 -0.2750 O 0 0 0 0 0 0 -6.4736 1.0752 0.1121 C 0 0 0 0 0 0 -7.5433 4.2524 -1.1736 C 0 0 0 0 0 0 -7.0045 5.2927 -1.5315 O 0 0 0 0 0 0 -8.8606 4.1052 -1.1923 N 0 0 0 0 0 0 -4.4038 3.5558 6.1971 C 0 0 0 0 0 0 -2.2293 5.9885 1.3768 H 0 0 0 0 0 0 -3.9657 6.3162 1.3197 H 0 0 0 0 0 0 -2.9979 6.8933 2.6818 H 0 0 0 0 0 0 -3.8506 5.7042 4.6013 H 0 0 0 0 0 0 -4.1214 1.4076 4.5458 H 0 0 0 0 0 0 -3.0116 3.5618 0.9683 H 0 0 0 0 0 0 -3.5310 0.3188 2.5888 H 0 0 0 0 0 0 -4.6611 3.6361 -0.8545 H 0 0 0 0 0 0 -6.8252 0.1218 0.4785 H 0 0 0 0 0 0 -9.2497 3.2272 -0.8876 H 0 0 0 0 0 0 -9.4289 4.8712 -1.5119 H 0 0 0 0 0 0 -3.5087 3.4875 6.8159 H 0 0 0 0 0 0 -4.9340 4.4715 6.4607 H 0 0 0 0 0 0 -5.0525 2.7126 6.4357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04030517 > -43.6282 > 0.000106317 > 1 > ZINC04030517-846 $$$$ ZINC04034956 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.8269 1.3508 -0.2615 C 0 0 0 0 0 0 -4.7228 0.3446 0.1905 C 0 0 0 0 0 0 -3.9547 -0.6879 0.6429 C 0 0 0 0 0 0 -2.6309 -0.3912 0.4996 O 0 0 0 0 0 0 -2.5669 0.8589 -0.0576 C 0 0 0 0 0 0 -1.2521 1.4583 -0.3456 C 0 0 0 0 0 0 -1.1407 2.5412 -0.9071 O 0 0 0 0 0 0 -0.1953 0.7566 0.0389 N 0 0 0 0 0 0 -6.4757 0.3481 0.1705 S 0 0 0 0 0 0 -6.9522 -0.9630 0.6338 O 0 0 0 0 0 0 -6.9274 1.5984 0.7939 O 0 0 0 0 0 0 -6.8211 0.4766 -1.5050 N 0 0 2 0 0 0 -6.5292 -0.6347 -2.4123 C 0 0 0 0 0 0 -5.3099 -0.3050 -3.2962 C 0 0 0 0 0 0 -5.0350 -1.4314 -4.3049 C 0 0 0 0 0 0 -6.2762 -1.7321 -5.1608 C 0 0 0 0 0 0 -7.4915 -2.0620 -4.2789 C 0 0 0 0 0 0 -7.7714 -0.9374 -3.2693 C 0 0 0 0 0 0 -4.0691 2.3143 -0.6845 H 0 0 0 0 0 0 -4.1913 -1.6525 1.0689 H 0 0 0 0 0 0 -0.3457 -0.1261 0.5010 H 0 0 0 0 0 0 0.7229 1.1307 -0.1322 H 0 0 0 0 0 0 -6.5912 1.4019 -1.8592 H 0 0 0 0 0 0 -6.3030 -1.5225 -1.8180 H 0 0 0 0 0 0 -5.4799 0.6267 -3.8380 H 0 0 0 0 0 0 -4.4222 -0.1496 -2.6826 H 0 0 0 0 0 0 -4.7316 -2.3333 -3.7712 H 0 0 0 0 0 0 -4.1972 -1.1583 -4.9476 H 0 0 0 0 0 0 -6.0704 -2.5633 -5.8366 H 0 0 0 0 0 0 -6.5041 -0.8722 -5.7925 H 0 0 0 0 0 0 -7.3141 -2.9960 -3.7438 H 0 0 0 0 0 0 -8.3709 -2.2278 -4.9024 H 0 0 0 0 0 0 -8.6071 -1.2203 -2.6270 H 0 0 0 0 0 0 -8.0850 -0.0402 -3.8049 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC04034956 > -40.5589 > 0.000107344 > 1 > 12_S_9_13_23 > 12_S_9_13_23 > ZINC04034956-847 $$$$ ZINC04043082 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.6720 3.1196 0.2080 C 0 0 0 0 0 0 2.4157 3.8388 0.0138 N 0 0 0 0 0 0 2.5636 5.2828 -0.1515 C 0 0 0 0 0 0 1.2054 3.2193 -0.0043 C 0 0 0 0 0 0 1.1099 1.8134 -0.1393 C 0 0 0 0 0 0 -0.1433 1.1700 -0.1596 C 0 0 0 0 0 0 -1.3342 1.9153 -0.0444 C 0 0 0 0 0 0 -1.2481 3.3179 0.0914 C 0 0 0 0 0 0 0.0051 3.9604 0.1107 C 0 0 0 0 0 0 -2.6303 1.2188 -0.0685 C 0 0 0 0 0 0 -3.7441 1.8494 0.0309 N 0 0 0 0 0 0 -4.8543 1.1179 -0.0031 N 0 0 0 0 0 0 -6.1127 1.5774 0.0835 C 0 0 0 0 0 0 -8.1959 1.5241 0.1474 N 0 0 0 0 0 0 -7.7916 2.8028 0.2585 N 0 0 0 0 0 0 -6.4495 2.8647 0.2199 N 0 0 0 0 0 0 3.9585 2.6004 -0.7074 H 0 0 0 0 0 0 4.4878 3.7875 0.4866 H 0 0 0 0 0 0 3.5758 2.3833 1.0071 H 0 0 0 0 0 0 2.2806 5.8017 0.7652 H 0 0 0 0 0 0 3.5875 5.5658 -0.3974 H 0 0 0 0 0 0 1.9291 5.6457 -0.9615 H 0 0 0 0 0 0 1.9938 1.2040 -0.2406 H 0 0 0 0 0 0 -0.1855 0.0964 -0.2669 H 0 0 0 0 0 0 -2.1500 3.9082 0.1836 H 0 0 0 0 0 0 0.0173 5.0327 0.2258 H 0 0 0 0 0 0 -2.6224 0.1328 -0.1751 H 0 0 0 0 0 0 -4.8457 0.1188 -0.1009 H 0 0 0 0 0 0 -7.1298 0.7157 0.0333 N 0 5 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 16 2 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 M CHG 1 29 -1 M END > ZINC04043082 > -3.12489 > 7.76493e-05 > 1 > ZINC04043082-848 $$$$ ZINC04043083 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.4730 5.9287 1.3927 C 0 0 0 0 0 0 2.5372 5.3227 -0.0153 C 0 0 0 0 0 0 2.3841 3.8669 0.0070 N 0 0 0 0 0 0 3.6651 3.1610 0.0565 C 0 0 0 0 0 0 4.1653 2.7803 -1.3429 C 0 0 0 0 0 0 1.1726 3.2376 -0.0129 C 0 0 0 0 0 0 1.0786 1.8306 -0.1541 C 0 0 0 0 0 0 -0.1703 1.1792 -0.1756 C 0 0 0 0 0 0 -1.3655 1.9152 -0.0554 C 0 0 0 0 0 0 -1.2865 3.3166 0.0864 C 0 0 0 0 0 0 -0.0370 3.9660 0.1066 C 0 0 0 0 0 0 -2.6573 1.2109 -0.0803 C 0 0 0 0 0 0 -3.7746 1.8343 0.0250 N 0 0 0 0 0 0 -4.8805 1.0962 -0.0103 N 0 0 0 0 0 0 -6.1414 1.5475 0.0825 C 0 0 0 0 0 0 -8.2240 1.4810 0.1522 N 0 0 0 0 0 0 -7.8273 2.7616 0.2695 N 0 0 0 0 0 0 -6.4856 2.8319 0.2274 N 0 0 0 0 0 0 3.2670 5.5356 2.0274 H 0 0 0 0 0 0 2.5851 7.0120 1.3526 H 0 0 0 0 0 0 1.5227 5.7127 1.8809 H 0 0 0 0 0 0 3.4902 5.5862 -0.4766 H 0 0 0 0 0 0 1.7823 5.7727 -0.6609 H 0 0 0 0 0 0 4.4119 3.7877 0.5466 H 0 0 0 0 0 0 3.5853 2.2770 0.6898 H 0 0 0 0 0 0 3.4591 2.1314 -1.8606 H 0 0 0 0 0 0 4.3134 3.6658 -1.9611 H 0 0 0 0 0 0 5.1178 2.2540 -1.2834 H 0 0 0 0 0 0 1.9591 1.2180 -0.2575 H 0 0 0 0 0 0 -0.2053 0.1057 -0.2870 H 0 0 0 0 0 0 -2.1914 3.9017 0.1821 H 0 0 0 0 0 0 -0.0424 5.0373 0.2248 H 0 0 0 0 0 0 -2.6430 0.1256 -0.1927 H 0 0 0 0 0 0 -4.8661 0.0978 -0.1137 H 0 0 0 0 0 0 -7.1533 0.6798 0.0304 N 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 4 25 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 18 2 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 M CHG 1 35 -1 M END > ZINC04043083 > -10.3233 > 4.80928e-05 > 1 > ZINC04043083-849 $$$$ ZINC04045805 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.8743 4.1368 3.6165 C 0 0 0 0 0 0 0.2320 4.0181 2.2284 C 0 0 0 0 0 0 1.1303 3.3843 1.2615 N 0 0 0 0 0 0 1.9068 4.3525 0.4858 C 0 0 0 0 0 0 1.2139 4.7201 -0.8328 C 0 0 0 0 0 0 1.2155 2.0324 1.0845 C 0 0 0 0 0 0 0.5599 1.1362 1.9633 C 0 0 0 0 0 0 0.6514 -0.2566 1.7843 C 0 0 0 0 0 0 1.3909 -0.8018 0.7139 C 0 0 0 0 0 0 2.0477 0.0793 -0.1772 C 0 0 0 0 0 0 1.9611 1.4730 0.0159 C 0 0 0 0 0 0 2.7587 -0.3878 -1.2507 O 0 0 0 0 0 0 1.5176 -2.2680 0.5633 C 0 0 0 0 0 0 0.5582 -3.1273 0.5606 N 0 0 0 0 0 0 -0.7062 -2.7073 0.5944 N 0 0 0 0 0 0 -1.8001 -3.4761 0.7074 C 0 0 0 0 0 0 -3.8186 -3.9572 0.8988 N 0 0 0 0 0 0 -3.1008 -5.0955 0.8881 N 0 0 0 0 0 0 -1.7926 -4.8118 0.7674 N 0 0 0 0 0 0 0.1880 4.6079 4.3200 H 0 0 0 0 0 0 1.1437 3.1610 4.0203 H 0 0 0 0 0 0 1.7803 4.7416 3.5803 H 0 0 0 0 0 0 -0.0473 5.0122 1.8758 H 0 0 0 0 0 0 -0.7092 3.4702 2.2866 H 0 0 0 0 0 0 2.0605 5.2575 1.0755 H 0 0 0 0 0 0 2.9099 3.9685 0.2974 H 0 0 0 0 0 0 1.0644 3.8462 -1.4669 H 0 0 0 0 0 0 0.2361 5.1669 -0.6523 H 0 0 0 0 0 0 1.8089 5.4393 -1.3952 H 0 0 0 0 0 0 -0.0200 1.4890 2.8010 H 0 0 0 0 0 0 0.1514 -0.9164 2.4807 H 0 0 0 0 0 0 2.4717 2.1012 -0.6954 H 0 0 0 0 0 0 2.5328 -1.2841 -1.4599 H 0 0 0 0 0 0 2.5288 -2.6552 0.4380 H 0 0 0 0 0 0 -0.9547 -1.7336 0.5701 H 0 0 0 0 0 0 -2.9998 -2.8992 0.7851 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 19 2 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 M CHG 1 36 -1 M END > ZINC04045805 > 3.10796 > 0.000104002 > 1 > ZINC04045805-850 $$$$ ZINC04085114 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.4272 -3.1025 -2.7862 C 0 0 0 0 0 0 -4.9310 -3.4019 -2.9087 C 0 0 0 0 0 0 -4.3579 -3.4416 -1.6138 O 0 0 0 0 0 0 -3.0421 -3.6823 -1.4873 C 0 0 0 0 0 0 -2.2739 -3.9199 -2.4214 O 0 0 0 0 0 0 -2.5814 -3.6800 -0.0208 C 0 0 1 0 0 0 -3.0567 -2.8084 0.4316 H 0 0 0 0 0 0 -3.1208 -4.9303 0.7170 C 0 0 0 0 0 0 -2.9727 -4.8749 2.1817 C 0 0 0 0 0 0 -2.8373 -4.8149 3.3935 C 0 0 0 0 0 0 -1.0667 -3.4592 0.0964 C 0 0 0 0 0 0 -0.1398 -4.4532 0.3519 C 0 0 0 0 0 0 1.2277 -4.0972 0.4176 C 0 0 0 0 0 0 1.6912 -2.8655 0.2581 N 0 0 0 0 0 0 0.7838 -1.9060 0.0122 C 0 0 0 0 0 0 -0.5917 -2.1911 -0.0689 N 0 0 0 0 0 0 -1.2904 -1.0485 -0.3140 N 0 0 0 0 0 0 -0.3157 -0.1600 -0.3676 C 0 0 0 0 0 0 0.9511 -0.6000 -0.1833 N 0 0 0 0 0 0 -0.5658 1.1853 -0.6006 N 0 0 0 0 0 0 -6.8963 -3.0646 -3.7694 H 0 0 0 0 0 0 -6.9345 -3.8708 -2.2024 H 0 0 0 0 0 0 -6.5953 -2.1422 -2.2982 H 0 0 0 0 0 0 -4.4406 -2.6325 -3.5072 H 0 0 0 0 0 0 -4.7774 -4.3575 -3.4122 H 0 0 0 0 0 0 -4.1890 -5.0444 0.5280 H 0 0 0 0 0 0 -2.6498 -5.8420 0.3506 H 0 0 0 0 0 0 -2.7202 -4.7555 4.4530 H 0 0 0 0 0 0 -0.4382 -5.4875 0.4872 H 0 0 0 0 0 0 1.9730 -4.8632 0.6107 H 0 0 0 0 0 0 0.2185 1.7819 -0.8122 H 0 0 0 0 0 0 -1.4823 1.4509 -0.9233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 3 0 0 0 10 28 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04085114 > 6_S_4_11_8_7 > -54.1807 > 9.69441e-05 > 1 > 6_S_4_11_8_7 > 6_S_4_11_8_7 > ZINC04085114-851 $$$$ ZINC04094693 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.7951 -4.1899 -0.3272 C 0 0 0 0 0 0 3.9376 -2.9478 -0.5931 C 0 0 0 0 0 0 2.5442 -3.1647 -0.2387 N 0 0 0 0 0 0 1.5155 -2.2617 -0.3471 C 0 0 0 0 0 0 0.3434 -2.7184 0.0492 N 0 0 0 0 0 0 -0.6074 -1.8150 -0.0890 C 0 0 0 0 0 0 -0.5066 -0.5806 -0.5453 N 0 0 0 0 0 0 0.7474 -0.2741 -0.8587 C 0 0 0 0 0 0 1.8117 -1.0684 -0.8271 N 0 0 0 0 0 0 0.9348 0.9399 -1.4187 O 0 0 0 0 0 0 1.2586 1.9939 -0.5791 C 0 0 0 0 0 0 1.4627 3.3073 -1.1737 C 0 0 0 0 0 0 1.7801 4.3553 -0.3761 C 0 0 0 0 0 0 1.9228 4.1984 1.0697 C 0 0 0 0 0 0 1.7078 2.9332 1.4913 N 0 0 0 0 0 0 1.3832 1.8437 0.7062 N 0 0 0 0 0 0 2.2069 5.0971 1.8512 O 0 0 0 0 0 0 -1.8553 -2.2390 0.2959 N 0 0 0 0 0 0 -3.0885 -1.4696 0.2606 C 0 0 0 0 0 0 -4.2830 -2.2799 0.7758 C 0 0 0 0 0 0 5.8343 -4.0036 -0.6001 H 0 0 0 0 0 0 4.7780 -4.4682 0.7271 H 0 0 0 0 0 0 4.4511 -5.0445 -0.9108 H 0 0 0 0 0 0 3.9936 -2.6693 -1.6466 H 0 0 0 0 0 0 4.3176 -2.0982 -0.0237 H 0 0 0 0 0 0 2.2712 -4.0613 0.1297 H 0 0 0 0 0 0 1.3589 3.4305 -2.2409 H 0 0 0 0 0 0 1.9337 5.3337 -0.8060 H 0 0 0 0 0 0 1.7890 2.7482 2.4793 H 0 0 0 0 0 0 -1.8845 -3.1870 0.6347 H 0 0 0 0 0 0 -2.9580 -0.5675 0.8604 H 0 0 0 0 0 0 -3.2694 -1.1412 -0.7640 H 0 0 0 0 0 0 -4.1364 -2.5927 1.8102 H 0 0 0 0 0 0 -5.1950 -1.6831 0.7400 H 0 0 0 0 0 0 -4.4508 -3.1716 0.1708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 2 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04094693 > -175.163 > 5.72632e-05 > 1 > ZINC04094693-852 $$$$ ZINC04094693 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.6476 -3.1593 0.4270 C 0 0 0 0 0 0 3.6298 -2.0624 0.0965 C 0 0 0 0 0 0 2.2611 -2.5411 0.2070 N 0 0 0 0 0 0 1.1161 -1.8195 -0.0241 C 0 0 0 0 0 0 0.0016 -2.5160 0.0659 N 0 0 0 0 0 0 -1.0605 -1.7694 -0.1637 C 0 0 0 0 0 0 -1.1115 -0.4815 -0.4455 N 0 0 0 0 0 0 0.0933 0.0718 -0.4963 C 0 0 0 0 0 0 1.2616 -0.5353 -0.2901 N 0 0 0 0 0 0 0.0709 1.3865 -0.8246 O 0 0 0 0 0 0 1.1764 2.1705 -0.5856 C 0 0 0 0 0 0 1.7593 2.3152 0.6947 C 0 0 0 0 0 0 2.8392 3.2082 0.8228 C 0 0 0 0 0 0 3.2438 3.9103 -0.3298 C 0 0 0 0 0 0 2.6232 3.7527 -1.5195 N 0 0 0 0 0 0 1.5946 2.9049 -1.6447 N 0 0 0 0 0 0 4.2837 4.7824 -0.2592 O 0 0 0 0 0 0 -2.2555 -2.4411 -0.0838 N 0 0 0 0 0 0 -3.5814 -1.8919 -0.3180 C 0 0 0 0 0 0 -4.6775 -2.9481 -0.1397 C 0 0 0 0 0 0 5.6651 -2.7772 0.3387 H 0 0 0 0 0 0 4.5220 -3.5262 1.4463 H 0 0 0 0 0 0 4.5561 -4.0065 -0.2535 H 0 0 0 0 0 0 3.7915 -1.6898 -0.9163 H 0 0 0 0 0 0 3.7613 -1.2122 0.7674 H 0 0 0 0 0 0 2.1032 -3.5205 0.3813 H 0 0 0 0 0 0 1.3961 1.7529 1.5409 H 0 0 0 0 0 0 3.3294 3.3438 1.7740 H 0 0 0 0 0 0 4.6721 4.8264 0.5970 H 0 0 0 0 0 0 -2.1664 -3.4229 0.1210 H 0 0 0 0 0 0 -3.7444 -1.0597 0.3686 H 0 0 0 0 0 0 -3.6173 -1.4770 -1.3265 H 0 0 0 0 0 0 -4.6788 -3.3548 0.8721 H 0 0 0 0 0 0 -5.6612 -2.5132 -0.3195 H 0 0 0 0 0 0 -4.5521 -3.7752 -0.8394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04094693 > -187.601 > 7.38684e-05 > 1 > ZINC04094693-853 $$$$ ZINC04095252 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.7489 5.8993 -0.0941 C 0 0 0 0 0 0 -3.4634 4.6223 -0.0713 N 0 0 0 0 0 0 -2.7262 3.4086 -0.0168 C 0 0 0 0 0 0 -3.4040 2.2341 0.0011 C 0 0 0 0 0 0 -4.8655 2.1789 -0.0161 C 0 0 0 0 0 0 -5.5021 1.1282 0.0315 O 0 0 0 0 0 0 -5.4496 3.3899 -0.0760 N 0 0 0 0 0 0 -6.4547 3.4076 -0.0944 H 0 0 0 0 0 0 -4.8319 4.5998 -0.1059 C 0 0 0 0 0 0 -5.5113 5.6232 -0.1603 O 0 0 0 0 0 0 -2.4609 1.2068 0.0316 N 0 0 0 0 0 0 -1.2775 1.8618 0.0867 C 0 0 0 0 0 0 -1.3549 3.1911 0.0308 N 0 0 0 0 0 0 -0.0975 1.1572 0.2099 N 0 0 0 0 0 0 1.2767 1.6003 0.3067 C 0 0 0 0 0 0 2.2511 0.4800 0.0213 C 0 0 0 0 0 0 3.1518 0.5008 -0.9719 C 0 0 0 0 0 0 -2.6800 -0.2376 -0.0190 C 0 0 0 0 0 0 -2.4972 -0.9260 1.3438 C 0 0 1 0 0 0 -2.9896 -0.3472 2.1281 H 0 0 0 0 0 0 -3.0300 -2.3662 1.3724 C 0 0 0 0 0 0 -2.5822 -2.9781 2.5739 O 0 0 0 0 0 0 -1.1270 -1.0550 1.6558 O 0 0 0 0 0 0 -2.9835 6.4505 -1.0054 H 0 0 0 0 0 0 -3.0397 6.5139 0.7587 H 0 0 0 0 0 0 -1.6669 5.7716 -0.0547 H 0 0 0 0 0 0 -0.2668 0.2220 0.5893 H 0 0 0 0 0 0 1.4346 2.4259 -0.3891 H 0 0 0 0 0 0 1.4553 1.9886 1.3100 H 0 0 0 0 0 0 2.2028 -0.3788 0.6762 H 0 0 0 0 0 0 3.2250 1.3450 -1.6422 H 0 0 0 0 0 0 3.8274 -0.3269 -1.1294 H 0 0 0 0 0 0 -3.6763 -0.4370 -0.4072 H 0 0 0 0 0 0 -1.9976 -0.6644 -0.7556 H 0 0 0 0 0 0 -4.1206 -2.3734 1.3262 H 0 0 0 0 0 0 -2.6621 -2.9372 0.5177 H 0 0 0 0 0 0 -2.9626 -3.8436 2.6354 H 0 0 0 0 0 0 -1.1291 -1.7537 2.3104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04095252 > 19_S_23_21_18_20 > -58.0316 > 7.21697e-05 > 1 > 19_S_23_21_18_20 > 19_S_23_21_18_20 > ZINC04095252-854 $$$$ ZINC04095252 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.6393 5.8568 0.0088 C 0 0 0 0 0 0 -3.3790 4.5906 -0.0140 N 0 0 0 0 0 0 -2.6939 3.3464 -0.0127 C 0 0 0 0 0 0 -3.3707 2.1785 -0.0359 C 0 0 0 0 0 0 -4.8625 2.1888 -0.0471 C 0 0 0 0 0 0 -5.5257 1.1573 -0.0499 O 0 0 0 0 0 0 -5.4003 3.4219 -0.0483 N 0 0 0 0 0 0 -6.4073 3.4717 -0.0569 H 0 0 0 0 0 0 -4.7470 4.6093 -0.0329 C 0 0 0 0 0 0 -5.3823 5.6554 -0.0356 O 0 0 0 0 0 0 -2.4645 1.1497 -0.0304 N 0 0 0 0 0 0 -1.2367 1.7069 0.0323 C 0 0 0 0 0 0 -0.0892 1.0382 0.1062 N 0 0 0 0 0 0 1.2427 1.6104 0.1947 C 0 0 0 0 0 0 2.3087 0.5666 -0.0431 C 0 0 0 0 0 0 3.1792 0.5981 -1.0625 C 0 0 0 0 0 0 -2.7136 -0.3076 -0.0677 C 0 0 0 0 0 0 -2.8055 -0.9220 1.3392 C 0 0 1 0 0 0 -3.6473 -0.4888 1.8831 H 0 0 0 0 0 0 -2.9324 -2.4536 1.3541 C 0 0 0 0 0 0 -2.7276 -2.8808 2.6923 O 0 0 0 0 0 0 -1.6257 -0.6441 2.0557 O 0 0 0 0 0 0 -2.8975 6.4674 -0.8591 H 0 0 0 0 0 0 -2.8943 6.4322 0.9012 H 0 0 0 0 0 0 -1.5584 5.7224 0.0029 H 0 0 0 0 0 0 -0.1478 0.0738 0.4278 H 0 0 0 0 0 0 1.3582 2.4124 -0.5360 H 0 0 0 0 0 0 1.3942 2.0416 1.1859 H 0 0 0 0 0 0 2.3633 -0.2475 0.6676 H 0 0 0 0 0 0 3.1669 1.3906 -1.7965 H 0 0 0 0 0 0 3.9243 -0.1764 -1.1790 H 0 0 0 0 0 0 -3.6306 -0.4947 -0.6270 H 0 0 0 0 0 0 -1.9136 -0.7785 -0.6419 H 0 0 0 0 0 0 -3.9164 -2.7664 0.9997 H 0 0 0 0 0 0 -2.1858 -2.9205 0.7086 H 0 0 0 0 0 0 -2.8737 -3.8169 2.7448 H 0 0 0 0 0 0 -1.6371 -1.3165 2.7392 H 0 0 0 0 0 0 -1.3585 3.0463 0.0186 N 0 3 0 0 0 0 -0.5810 3.6901 0.0596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 38 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC04095252 > 18_S_22_20_17_19 > -40.966 > 0.000101852 > 1 > 18_S_22_20_17_19 > 18_S_22_20_17_19 > ZINC04095252-855 $$$$ ZINC04109524 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1110 1.5471 -0.0017 C 0 0 0 0 0 0 0.0795 0.0189 0.0523 C 0 0 0 0 0 0 0.6945 -0.4812 -1.1257 O 0 0 0 0 0 0 0.7809 -1.8493 -1.2880 C 0 0 0 0 0 0 0.2919 -2.8048 -0.3626 C 0 0 0 0 0 0 0.4262 -4.1887 -0.6154 C 0 0 0 0 0 0 1.0568 -4.6169 -1.8065 C 0 0 0 0 0 0 1.5446 -3.6743 -2.7305 C 0 0 0 0 0 0 1.4040 -2.3012 -2.4666 C 0 0 0 0 0 0 1.8702 -1.3779 -3.3498 O 0 0 0 0 0 0 -0.0945 -5.1520 0.3689 C 0 0 0 0 0 0 -0.0009 -6.4228 0.1976 N 0 0 0 0 0 0 -0.5027 -7.2068 1.1440 N 0 0 0 0 0 0 -0.4165 -8.6118 1.1283 C 0 0 0 0 0 0 -1.0232 -9.4642 2.0864 C 0 0 0 0 0 0 -0.7412 -10.7124 1.8304 N 0 0 0 0 0 0 0.0503 -10.6577 0.6676 O 0 0 0 0 0 0 0.2334 -9.3271 0.2459 N 0 0 0 0 0 0 -1.8292 -9.0641 3.1603 N 0 0 0 0 0 0 1.1358 1.9151 -0.0572 H 0 0 0 0 0 0 -0.4265 1.9185 -0.8745 H 0 0 0 0 0 0 -0.3521 1.9790 0.8856 H 0 0 0 0 0 0 0.6138 -0.3278 0.9383 H 0 0 0 0 0 0 -0.9542 -0.3244 0.1181 H 0 0 0 0 0 0 -0.1907 -2.4922 0.5501 H 0 0 0 0 0 0 1.1708 -5.6709 -2.0193 H 0 0 0 0 0 0 2.0260 -4.0040 -3.6396 H 0 0 0 0 0 0 1.6890 -0.5140 -3.0047 H 0 0 0 0 0 0 -0.5706 -4.7511 1.2655 H 0 0 0 0 0 0 -0.9252 -6.8303 1.9780 H 0 0 0 0 0 0 -2.3466 -8.2073 3.0557 H 0 0 0 0 0 0 -2.3261 -9.8082 3.6259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04109524 > 4.88731 > 8.35198e-05 > 1 > ZINC04109524-856 $$$$ ZINC04116631 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -4.2418 5.3998 7.4958 C 0 0 0 0 0 0 -4.2565 4.1461 6.6161 C 0 0 0 0 0 0 -3.1889 4.1968 5.5182 C 0 0 0 0 0 0 -3.2238 2.9974 4.6973 N 0 0 0 0 0 0 -2.4501 2.6789 3.6354 C 0 0 0 0 0 0 -1.4555 3.6011 3.2246 C 0 0 0 0 0 0 -0.6246 3.3301 2.1233 C 0 0 0 0 0 0 -0.7835 2.1252 1.4231 C 0 0 0 0 0 0 -1.7654 1.1996 1.8070 C 0 0 0 0 0 0 -2.6118 1.4513 2.9129 C 0 0 0 0 0 0 -3.6310 0.4248 3.2504 N 0 3 0 0 0 0 -3.9257 -0.3934 2.3840 O 0 0 0 0 0 0 -4.1353 0.4176 4.3703 O 0 5 0 0 0 0 0.2480 1.7619 0.0084 S 0 0 0 0 0 0 0.9994 0.5269 0.2601 O 0 0 0 0 0 0 0.9188 2.9989 -0.4105 O 0 0 0 0 0 0 -0.8883 1.4073 -1.2032 N 0 0 0 0 0 0 -5.0086 5.3412 8.2686 H 0 0 0 0 0 0 -3.2788 5.5218 7.9927 H 0 0 0 0 0 0 -4.4322 6.2975 6.9068 H 0 0 0 0 0 0 -5.2448 4.0370 6.1669 H 0 0 0 0 0 0 -4.1009 3.2678 7.2444 H 0 0 0 0 0 0 -2.1996 4.2977 5.9681 H 0 0 0 0 0 0 -3.3493 5.0721 4.8864 H 0 0 0 0 0 0 -3.8583 2.2685 5.0178 H 0 0 0 0 0 0 -1.3119 4.5345 3.7481 H 0 0 0 0 0 0 0.1322 4.0378 1.8161 H 0 0 0 0 0 0 -1.8565 0.2847 1.2391 H 0 0 0 0 0 0 -0.4096 0.9038 -1.9473 H 0 0 0 0 0 0 -1.2740 2.2806 -1.5554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04116631 > -8.14999 > 9.9532e-05 > 1 > ZINC04116631-857 $$$$ ZINC04123868 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 6.9919 -2.9359 -2.8627 C 0 0 0 0 0 0 5.8038 -2.2415 -2.2181 C 0 0 0 0 0 0 4.5518 -2.8908 -2.2128 C 0 0 0 0 0 0 3.4306 -2.2742 -1.6296 C 0 0 0 0 0 0 3.5524 -1.0034 -1.0316 C 0 0 0 0 0 0 4.8009 -0.3495 -1.0404 C 0 0 0 0 0 0 5.9333 -0.9539 -1.6408 C 0 0 0 0 0 0 7.2167 -0.3370 -1.6516 N 0 0 0 0 0 0 7.5288 0.9678 -1.5732 C 0 0 0 0 0 0 6.7114 1.8799 -1.4856 O 0 0 0 0 0 0 9.0138 1.2997 -1.6204 C 0 0 0 0 0 0 2.4867 -0.3948 -0.4738 N 0 0 0 0 0 0 1.5570 -0.7802 0.4883 C 0 0 0 0 0 0 0.5284 -0.0938 0.8672 N 0 0 0 0 0 0 0.2515 1.1059 0.2273 N 0 3 0 0 0 0 1.0110 2.0589 0.3821 O 0 0 0 0 0 0 -0.7455 1.1747 -0.4808 O 0 5 0 0 0 0 1.8161 -2.0001 1.0771 N 0 0 0 0 0 0 7.7655 -3.1377 -2.1216 H 0 0 0 0 0 0 6.7020 -3.8873 -3.3097 H 0 0 0 0 0 0 7.4146 -2.3147 -3.6531 H 0 0 0 0 0 0 4.4394 -3.8662 -2.6635 H 0 0 0 0 0 0 2.4746 -2.7789 -1.6467 H 0 0 0 0 0 0 4.8832 0.6175 -0.5663 H 0 0 0 0 0 0 7.9926 -0.9592 -1.8042 H 0 0 0 0 0 0 9.5446 0.8037 -0.8080 H 0 0 0 0 0 0 9.4464 0.9873 -2.5706 H 0 0 0 0 0 0 9.1645 2.3748 -1.5166 H 0 0 0 0 0 0 2.5048 0.5951 -0.6974 H 0 0 0 0 0 0 1.2373 -2.3934 1.8051 H 0 0 0 0 0 0 2.6273 -2.5612 0.8632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04123868 > -0.553212 > 7.0674e-05 > 1 > ZINC04123868-858 $$$$ ZINC04123870 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 -3.5790 -2.3075 1.3260 C 0 0 0 0 0 0 -2.2748 -3.0101 0.9890 C 0 0 0 0 0 0 -2.0634 -4.3248 1.4535 C 0 0 0 0 0 0 -0.8656 -5.0007 1.1606 C 0 0 0 0 0 0 0.1315 -4.3715 0.3876 C 0 0 0 0 0 0 -0.0740 -3.0546 -0.0722 C 0 0 0 0 0 0 -1.2715 -2.3599 0.2292 C 0 0 0 0 0 0 -1.5288 -1.0378 -0.2270 N 0 0 0 0 0 0 -0.6274 -0.0828 -0.6628 C 0 0 0 0 0 0 0.5922 -0.1914 -0.7755 O 0 0 0 0 0 0 -1.3155 1.0253 -0.9472 O 0 0 0 0 0 0 -0.6165 2.1658 -1.4165 C 0 0 0 0 0 0 1.2881 -5.0032 0.1027 N 0 0 0 0 0 0 1.5910 -6.2318 -0.4776 C 0 0 0 0 0 0 2.7752 -6.7328 -0.6180 N 0 0 0 0 0 0 3.8592 -6.0480 -0.0875 N 0 3 0 0 0 0 4.4511 -6.5383 0.8662 O 0 0 0 0 0 0 4.1912 -4.9728 -0.5805 O 0 5 0 0 0 0 0.4969 -6.9250 -0.9514 N 0 0 0 0 0 0 -4.1282 -2.0669 0.4155 H 0 0 0 0 0 0 -4.2199 -2.9323 1.9485 H 0 0 0 0 0 0 -3.3835 -1.3837 1.8714 H 0 0 0 0 0 0 -2.8178 -4.8234 2.0443 H 0 0 0 0 0 0 -0.7133 -6.0034 1.5349 H 0 0 0 0 0 0 0.6942 -2.5925 -0.6737 H 0 0 0 0 0 0 -2.4755 -0.7028 -0.1641 H 0 0 0 0 0 0 0.1145 2.5030 -0.6803 H 0 0 0 0 0 0 -0.0941 1.9445 -2.3482 H 0 0 0 0 0 0 -1.3154 2.9810 -1.6021 H 0 0 0 0 0 0 2.0611 -4.3502 0.1782 H 0 0 0 0 0 0 -0.4462 -6.5664 -0.9192 H 0 0 0 0 0 0 0.5699 -7.8189 -1.4153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04123870 > -9.39314 > 0.000117516 > 1 > ZINC04123870-859 $$$$ ZINC04127139 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.0991 3.4246 -1.2451 C 0 0 0 0 0 0 0.9586 2.9598 -0.3571 C 0 0 0 0 0 0 -0.2261 3.6173 -0.2761 C 0 0 0 0 0 0 -1.2752 3.2063 0.5322 N 0 0 0 0 0 0 -1.1421 2.0234 1.2922 C 0 0 0 0 0 0 -2.0360 1.5669 2.0036 O 0 0 0 0 0 0 0.0729 1.3621 1.2109 N 0 0 0 0 0 0 0.1752 0.5203 1.7531 H 0 0 0 0 0 0 1.1593 1.7453 0.4350 C 0 0 0 0 0 0 2.1849 1.0682 0.4555 O 0 0 0 0 0 0 -2.5572 3.8969 0.5645 C 0 0 2 0 0 0 -2.5037 4.7676 -0.0915 H 0 0 0 0 0 0 -2.8917 4.4300 1.9539 C 0 0 0 0 0 0 -4.0661 4.1677 2.5417 C 0 0 0 0 0 0 -5.1194 3.3620 1.8233 C 0 0 1 0 0 0 -6.1023 3.7786 2.0489 H 0 0 0 0 0 0 -4.8828 3.3966 0.2925 C 0 0 1 0 0 0 -5.0511 4.4158 -0.0624 H 0 0 0 0 0 0 -3.5284 3.0346 0.0380 O 0 0 0 0 0 0 -5.7860 2.4438 -0.5032 C 0 0 0 0 0 0 -5.6114 2.7187 -1.8790 O 0 0 0 0 0 0 -5.0707 2.0361 2.2972 O 0 0 0 0 0 0 2.3485 2.6489 -1.9702 H 0 0 0 0 0 0 1.8506 4.3338 -1.7916 H 0 0 0 0 0 0 2.9872 3.6204 -0.6431 H 0 0 0 0 0 0 -0.3546 4.5091 -0.8723 H 0 0 0 0 0 0 -2.1328 5.0025 2.4656 H 0 0 0 0 0 0 -4.2854 4.5160 3.5402 H 0 0 0 0 0 0 -5.5470 1.4004 -0.2919 H 0 0 0 0 0 0 -6.8326 2.5985 -0.2384 H 0 0 0 0 0 0 -4.7015 2.5444 -2.0776 H 0 0 0 0 0 0 -4.1888 1.7082 2.1368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC04127139 > 11_S_19_4_13_12 > 15_S_22_17_14_16 > 17_S_19_15_20_18 > -45.0426 > 4.35562e-05 > 1 > 11_S_19_4_13_12 > 15_S_22_17_14_16 > 17_S_19_15_20_18 > 11_S_19_4_13_12 > 15_S_22_17_14_16 > 17_S_19_15_20_18 > ZINC04127139-860 $$$$ ZINC04140372 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.9188 5.5604 0.2630 C 0 0 0 0 0 0 -4.9092 4.1123 0.0685 N 0 0 0 0 0 0 -6.2361 3.5166 -0.0726 C 0 0 0 0 0 0 -3.7654 3.3803 0.0244 C 0 0 0 0 0 0 -2.5074 4.0060 -0.1447 C 0 0 0 0 0 0 -1.3208 3.2483 -0.1916 C 0 0 0 0 0 0 -1.3609 1.8444 -0.0694 C 0 0 0 0 0 0 -2.6120 1.2120 0.1000 C 0 0 0 0 0 0 -3.7977 1.9708 0.1456 C 0 0 0 0 0 0 -0.1053 1.0779 -0.1214 C 0 0 0 0 0 0 -0.0810 -0.2034 -0.0135 N 0 0 0 0 0 0 1.1036 -0.7992 -0.0735 N 0 0 0 0 0 0 1.2854 -2.1944 -0.0315 C 0 0 0 0 0 0 2.5487 -2.8394 -0.0072 C 0 0 0 0 0 0 2.3993 -4.1359 -0.0012 N 0 0 0 0 0 0 1.0043 -4.3243 -0.0029 O 0 0 0 0 0 0 0.3299 -3.0887 -0.0165 N 0 0 0 0 0 0 3.8007 -2.2112 0.0218 N 0 0 0 0 0 0 -4.6467 6.0712 -0.6615 H 0 0 0 0 0 0 -5.8987 5.9256 0.5730 H 0 0 0 0 0 0 -4.2110 5.8522 1.0401 H 0 0 0 0 0 0 -6.2470 2.7800 -0.8771 H 0 0 0 0 0 0 -6.5318 3.0205 0.8527 H 0 0 0 0 0 0 -6.9964 4.2607 -0.3132 H 0 0 0 0 0 0 -2.4314 5.0768 -0.2525 H 0 0 0 0 0 0 -0.3780 3.7579 -0.3251 H 0 0 0 0 0 0 -2.6715 0.1372 0.1980 H 0 0 0 0 0 0 -4.7294 1.4453 0.2861 H 0 0 0 0 0 0 0.8218 1.6376 -0.2572 H 0 0 0 0 0 0 1.9532 -0.2770 -0.2199 H 0 0 0 0 0 0 3.8503 -1.2938 0.4327 H 0 0 0 0 0 0 4.5828 -2.8144 0.2261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC04140372 > 14.1714 > 0.000214187 > 1 > ZINC04140372-861 $$$$ ZINC04141883 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 0.4948 1.4681 0.2908 C 0 0 0 0 0 0 -0.4186 1.7713 1.3762 N 0 0 0 0 0 0 -0.7135 3.0582 1.8263 C 0 0 0 0 0 0 -1.6150 3.2532 2.8371 C 0 0 0 0 0 0 -2.3075 2.1268 3.5051 C 0 0 0 0 0 0 -3.1486 2.1957 4.4071 O 0 0 0 0 0 0 -1.9293 0.8563 3.0221 N 0 0 0 0 0 0 -0.9985 0.6341 1.9905 C 0 0 0 0 0 0 -0.6939 -0.5051 1.6267 O 0 0 0 0 0 0 -2.5633 -0.2868 3.6555 C 0 0 0 0 0 0 -1.9586 4.5957 3.3463 C 0 0 0 0 0 0 -2.7614 4.9488 4.2901 N 0 0 0 0 0 0 -2.8851 6.2748 4.5414 N 0 0 0 0 0 0 -3.6745 6.7880 5.5039 C 0 0 0 0 0 0 -4.3603 6.0942 6.2517 O 0 0 0 0 0 0 -3.7177 8.3070 5.6716 C 0 0 0 0 0 0 -2.8267 9.0248 4.7513 C 0 0 0 0 0 0 -2.1201 9.5765 4.0194 N 0 0 0 0 0 0 -0.0309 4.1071 1.2102 N 0 0 0 0 0 0 0.0156 0.7418 -0.3694 H 0 0 0 0 0 0 1.4025 1.0624 0.7405 H 0 0 0 0 0 0 0.7080 2.3614 -0.2902 H 0 0 0 0 0 0 -2.3068 -0.2516 4.7158 H 0 0 0 0 0 0 -3.6395 -0.1834 3.5059 H 0 0 0 0 0 0 -2.2232 -1.2284 3.2259 H 0 0 0 0 0 0 -1.4257 5.3796 2.8102 H 0 0 0 0 0 0 -2.3383 6.8867 3.9515 H 0 0 0 0 0 0 -4.7359 8.6587 5.5084 H 0 0 0 0 0 0 -3.4370 8.5652 6.6922 H 0 0 0 0 0 0 0.6870 3.9205 0.5243 H 0 0 0 0 0 0 -0.0831 5.0669 1.5174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 3 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04141883 > 36.8498 > 0.00015365 > 1 > ZINC04141883-862 $$$$ ZINC04148008 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 -3.8791 2.1877 0.0558 C 0 0 0 0 0 0 -4.0078 2.1379 1.5705 C 0 0 0 0 0 0 -5.1514 1.5474 2.1401 C 0 0 0 0 0 0 -5.2835 1.4731 3.5366 C 0 0 0 0 0 0 -4.2856 2.0049 4.3769 C 0 0 0 0 0 0 -3.1317 2.6228 3.8206 C 0 0 0 0 0 0 -2.9922 2.6622 2.4072 C 0 0 0 0 0 0 -1.9010 3.1989 1.8328 N 0 0 0 0 0 0 -0.3347 2.5024 1.7058 S 0 0 0 0 0 0 0.5090 3.2164 2.6708 O 0 0 0 0 0 0 -0.0374 2.5094 0.2691 O 0 0 0 0 0 0 -0.5512 0.7805 2.2553 C 0 0 0 0 0 0 -2.0603 3.2562 4.7076 C 0 0 0 0 0 0 -4.5387 1.8222 6.1543 S 0 0 0 0 0 0 -4.5912 3.1409 6.7971 O 0 0 0 0 0 0 -5.6061 0.8371 6.3722 O 0 0 0 0 0 0 -3.1155 1.0615 6.6896 N 0 0 0 0 0 0 -2.9508 1.7154 -0.2684 H 0 0 0 0 0 0 -4.7037 1.6686 -0.4333 H 0 0 0 0 0 0 -3.8811 3.2207 -0.2928 H 0 0 0 0 0 0 -5.9312 1.1411 1.5119 H 0 0 0 0 0 0 -6.1597 1.0106 3.9682 H 0 0 0 0 0 0 -2.0972 3.7179 0.9915 H 0 0 0 0 0 0 -0.8621 0.7721 3.2966 H 0 0 0 0 0 0 -1.2917 0.2927 1.6262 H 0 0 0 0 0 0 0.4072 0.2745 2.1572 H 0 0 0 0 0 0 -1.5547 4.0815 4.2067 H 0 0 0 0 0 0 -2.4745 3.6795 5.6197 H 0 0 0 0 0 0 -1.3067 2.5200 4.9847 H 0 0 0 0 0 0 -3.1826 0.0696 6.4750 H 0 0 0 0 0 0 -3.0443 1.2056 7.6947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC04148008 > -75.3319 > 4.06411e-05 > 1 > ZINC04148008-863 $$$$ ZINC04148331 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -7.4596 -1.9151 3.7262 C 0 0 0 0 0 0 -6.3783 -1.4398 2.7657 C 0 0 0 0 0 0 -6.2623 -1.9844 1.6716 O 0 0 0 0 0 0 -5.6217 -0.4136 3.1914 N 0 0 0 0 0 0 -4.5420 0.2270 2.5234 C 0 0 0 0 0 0 -3.7465 -0.4110 1.5492 C 0 0 0 0 0 0 -2.6810 0.2774 0.9466 C 0 0 0 0 0 0 -2.3726 1.6101 1.3020 C 0 0 0 0 0 0 -3.1672 2.2655 2.2932 C 0 0 0 0 0 0 -4.2341 1.5505 2.8914 C 0 0 0 0 0 0 -2.9289 3.6623 2.7372 N 0 3 0 0 0 0 -3.4669 4.0363 3.7752 O 0 0 0 0 0 0 -2.2219 4.3959 2.0516 O 0 5 0 0 0 0 -1.3414 2.2255 0.6823 N 0 0 0 0 0 0 0.1856 1.5836 0.2235 S 0 0 0 0 0 0 0.3677 0.3404 0.9821 O 0 0 0 0 0 0 1.1233 2.7044 0.3476 O 0 0 0 0 0 0 -0.0430 1.1938 -1.5373 C 0 0 0 0 0 0 -8.1850 -1.1228 3.9102 H 0 0 0 0 0 0 -7.9908 -2.7694 3.3051 H 0 0 0 0 0 0 -7.0224 -2.2236 4.6757 H 0 0 0 0 0 0 -5.8924 -0.0183 4.0779 H 0 0 0 0 0 0 -3.9292 -1.4345 1.2548 H 0 0 0 0 0 0 -2.0933 -0.2471 0.2088 H 0 0 0 0 0 0 -4.8373 2.0398 3.6421 H 0 0 0 0 0 0 -1.2488 3.2069 0.9267 H 0 0 0 0 0 0 -0.8259 0.4487 -1.6490 H 0 0 0 0 0 0 -0.3015 2.1043 -2.0729 H 0 0 0 0 0 0 0.8964 0.7986 -1.9194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04148331 > -44.2873 > 7.67092e-05 > 1 > ZINC04148331-864 $$$$ ZINC04150951 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.0394 4.5825 0.0060 C 0 0 0 0 0 0 0.8340 3.6346 0.0127 C 0 0 0 0 0 0 1.2415 2.1573 0.0010 C 0 0 0 0 0 0 0.0601 1.3714 0.0083 O 0 0 0 0 0 0 0.1828 -0.0033 -0.0000 C 0 0 0 0 0 0 1.4278 -0.6794 -0.0156 C 0 0 0 0 0 0 1.4788 -2.0848 -0.0234 C 0 0 0 0 0 0 0.2893 -2.8429 -0.0158 C 0 0 0 0 0 0 -0.9508 -2.1719 -0.0003 C 0 0 0 0 0 0 -1.0151 -0.7552 0.0077 C 0 0 0 0 0 0 -2.1992 -0.0452 0.0229 O 0 0 0 0 0 0 -3.4208 -0.7674 0.0311 C 0 0 0 0 0 0 0.3147 -4.3142 -0.0238 C 0 0 0 0 0 0 1.4153 -4.9745 -0.0378 N 0 0 0 0 0 0 1.3217 -6.3010 -0.0438 N 0 0 0 0 0 0 2.3453 -7.1695 -0.0583 C 0 0 0 0 0 0 3.3274 -9.0081 -0.0774 N 0 0 0 0 0 0 4.2471 -8.0257 -0.0811 N 0 0 0 0 0 0 3.6382 -6.8274 -0.0689 N 0 0 0 0 0 0 2.6704 4.4227 0.8808 H 0 0 0 0 0 0 2.6533 4.4320 -0.8826 H 0 0 0 0 0 0 1.7155 5.6234 0.0146 H 0 0 0 0 0 0 0.2035 3.8400 -0.8531 H 0 0 0 0 0 0 0.2205 3.8308 0.8927 H 0 0 0 0 0 0 1.8497 1.9340 0.8792 H 0 0 0 0 0 0 1.8325 1.9433 -0.8911 H 0 0 0 0 0 0 2.3656 -0.1472 -0.0220 H 0 0 0 0 0 0 2.4391 -2.5837 -0.0353 H 0 0 0 0 0 0 -1.8488 -2.7689 0.0053 H 0 0 0 0 0 0 -4.2530 -0.0638 0.0429 H 0 0 0 0 0 0 -3.5247 -1.3853 -0.8618 H 0 0 0 0 0 0 -3.5073 -1.3945 0.9194 H 0 0 0 0 0 0 -0.6408 -4.8412 -0.0173 H 0 0 0 0 0 0 0.4429 -6.7863 -0.0379 H 0 0 0 0 0 0 2.0932 -8.4793 -0.0628 N 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 19 2 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 M CHG 1 35 -1 M END > ZINC04150951 > 1.96705 > 9.53501e-05 > 1 > ZINC04150951-865 $$$$ ZINC04154883 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.9308 -0.3520 -2.4495 C 0 0 0 0 0 0 4.2593 0.4029 -1.3013 C 0 0 0 0 0 0 3.3661 -0.4875 -0.6506 O 0 0 0 0 0 0 2.5643 -0.0027 0.3663 C 0 0 0 0 0 0 2.7055 1.3038 0.9042 C 0 0 0 0 0 0 1.8720 1.7510 1.9457 C 0 0 0 0 0 0 0.8918 0.8960 2.4771 C 0 0 0 0 0 0 0.7463 -0.4016 1.9576 C 0 0 0 0 0 0 1.5592 -0.8564 0.8917 C 0 0 0 0 0 0 1.4028 -2.2312 0.3566 C 0 0 0 0 0 0 0.2998 -2.8680 0.1470 N 0 0 0 0 0 0 -0.8662 -2.2283 0.2392 N 0 0 0 0 0 0 -2.0839 -2.7834 0.3328 C 0 0 0 0 0 0 -4.1466 -2.8878 0.6162 N 0 0 0 0 0 0 -3.6670 -4.1351 0.4571 N 0 0 0 0 0 0 -2.3352 -4.0954 0.2782 N 0 0 0 0 0 0 2.0244 3.0129 2.4405 O 0 0 0 0 0 0 4.1885 -0.7124 -3.1623 H 0 0 0 0 0 0 5.6290 0.2903 -2.9858 H 0 0 0 0 0 0 5.4826 -1.2154 -2.0776 H 0 0 0 0 0 0 3.7203 1.2660 -1.6954 H 0 0 0 0 0 0 5.0179 0.7590 -0.6028 H 0 0 0 0 0 0 3.4518 1.9883 0.5341 H 0 0 0 0 0 0 0.2464 1.2139 3.2827 H 0 0 0 0 0 0 0.0010 -1.0590 2.3855 H 0 0 0 0 0 0 2.3257 -2.7601 0.1185 H 0 0 0 0 0 0 -0.9193 -1.2298 0.3330 H 0 0 0 0 0 0 1.3738 3.2330 3.0894 H 0 0 0 0 0 0 -3.1424 -1.9995 0.5449 N 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 16 2 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04154883 > 5.53159 > 4.77928e-05 > 1 > ZINC04154883-866 $$$$ ZINC04158823 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.2654 5.5425 3.8265 C 0 0 0 0 0 0 -1.6089 5.1801 2.6355 C 0 0 0 0 0 0 -1.3420 3.8226 2.3437 C 0 0 0 0 0 0 -1.7469 2.8137 3.2661 C 0 0 0 0 0 0 -2.4120 3.1875 4.4532 C 0 0 0 0 0 0 -2.6632 4.5422 4.7289 C 0 0 0 0 0 0 -3.5087 5.0103 6.2334 S 0 0 0 0 0 0 -3.7059 3.8072 7.0512 O 0 0 0 0 0 0 -2.8922 6.2229 6.7846 O 0 0 0 0 0 0 -5.0468 5.4538 5.6684 N 0 0 0 0 0 0 -1.5462 1.3774 3.0155 N 0 3 0 0 0 0 -2.5474 0.6681 3.0137 O 0 0 0 0 0 0 -0.4010 0.9546 2.8964 O 0 5 0 0 0 0 -0.7299 3.5367 1.1765 N 0 0 0 0 0 0 -1.2792 3.9454 -0.1151 C 0 0 0 0 0 0 -0.8990 2.9419 -1.2214 C 0 0 0 0 0 0 0.5149 2.7760 -1.2598 O 0 0 0 0 0 0 1.0136 2.2558 -0.0308 C 0 0 0 0 0 0 0.7009 3.2390 1.1131 C 0 0 0 0 0 0 -2.4683 6.5789 4.0565 H 0 0 0 0 0 0 -1.3044 5.9539 1.9453 H 0 0 0 0 0 0 -2.7312 2.4277 5.1519 H 0 0 0 0 0 0 -5.5830 4.6098 5.4801 H 0 0 0 0 0 0 -5.5001 6.0089 6.3913 H 0 0 0 0 0 0 -0.8960 4.9344 -0.3705 H 0 0 0 0 0 0 -2.3651 4.0313 -0.0531 H 0 0 0 0 0 0 -1.2405 3.3048 -2.1910 H 0 0 0 0 0 0 -1.3847 1.9790 -1.0541 H 0 0 0 0 0 0 0.5770 1.2757 0.1695 H 0 0 0 0 0 0 2.0907 2.1108 -0.1168 H 0 0 0 0 0 0 1.0592 2.8366 2.0612 H 0 0 0 0 0 0 1.2456 4.1700 0.9500 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC04158823 > 18.3534 > 6.87719e-05 > 1 > ZINC04158823-867 $$$$ ZINC04162689 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.7093 3.1078 -0.0849 C 0 0 0 0 0 0 2.4458 3.8390 -0.0191 N 0 0 0 0 0 0 2.5962 5.2891 0.0795 C 0 0 0 0 0 0 1.2349 3.2234 -0.0446 C 0 0 0 0 0 0 1.1137 1.8714 -0.4439 C 0 0 0 0 0 0 -0.1418 1.2329 -0.4711 C 0 0 0 0 0 0 -1.3116 1.9274 -0.0998 C 0 0 0 0 0 0 -1.1971 3.2764 0.3008 C 0 0 0 0 0 0 0.0581 3.9152 0.3275 C 0 0 0 0 0 0 -2.6211 1.2388 -0.1353 C 0 0 0 0 0 0 -3.7334 1.7854 0.1440 N 0 0 0 0 0 0 -4.8387 0.8805 0.0337 N 0 0 0 0 0 0 -5.9667 1.5054 -0.0920 C 0 0 0 0 0 0 -7.2228 0.7045 -0.2032 C 0 0 0 0 0 0 -7.4403 -0.6114 0.3292 C 0 0 0 0 0 0 -8.6514 -1.0206 0.0575 N 0 0 0 0 0 0 -9.2346 0.0417 -0.6494 O 0 0 0 0 0 0 -8.3267 1.1040 -0.7923 N 0 0 0 0 0 0 -6.5580 -1.4256 1.0539 N 0 0 0 0 0 0 -6.1423 2.8777 -0.1139 N 0 0 0 0 0 0 3.9110 2.7860 -1.1074 H 0 0 0 0 0 0 4.5519 3.7145 0.2490 H 0 0 0 0 0 0 3.6805 2.2251 0.5554 H 0 0 0 0 0 0 2.4206 5.6221 1.1032 H 0 0 0 0 0 0 3.5933 5.6188 -0.2150 H 0 0 0 0 0 0 1.8874 5.7981 -0.5752 H 0 0 0 0 0 0 1.9796 1.3031 -0.7465 H 0 0 0 0 0 0 -0.1988 0.2004 -0.7841 H 0 0 0 0 0 0 -2.0764 3.8300 0.5961 H 0 0 0 0 0 0 0.0974 4.9438 0.6509 H 0 0 0 0 0 0 -2.5830 0.1847 -0.4294 H 0 0 0 0 0 0 -5.5844 -1.1511 1.0882 H 0 0 0 0 0 0 -6.7761 -2.3996 1.1894 H 0 0 0 0 0 0 -5.3446 3.4896 -0.0488 H 0 0 0 0 0 0 -7.0307 3.3255 -0.2756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04162689 > 23.2128 > 0.000132631 > 1 > ZINC04162689-868 $$$$ ZINC04176249 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.0082 5.7483 3.9837 C 0 0 0 0 0 0 1.2140 5.5614 3.0531 C 0 0 1 0 0 0 1.4378 6.5327 2.6078 H 0 0 0 0 0 0 2.4546 5.0967 3.8292 C 0 0 0 0 0 0 3.6363 4.9546 2.8655 C 0 0 0 0 0 0 3.3108 3.9803 1.7230 C 0 0 0 0 0 0 2.0603 4.3566 1.0350 N 0 0 2 0 0 0 0.8918 4.5825 1.9069 C 0 0 0 0 0 0 1.7740 3.7150 -0.5467 S 0 0 0 0 0 0 3.0543 3.7099 -1.2682 O 0 0 0 0 0 0 0.5892 4.3888 -1.0979 O 0 0 0 0 0 0 1.3369 2.0500 -0.2050 C 0 0 0 0 0 0 2.1690 0.9784 0.2178 C 0 0 0 0 0 0 1.3515 -0.1096 0.3556 C 0 0 0 0 0 0 0.0620 0.2239 0.0340 O 0 0 0 0 0 0 0.0739 1.5446 -0.3081 C 0 0 0 0 0 0 1.6612 -1.4877 0.7753 C 0 0 0 0 0 0 2.7831 -1.8218 1.1358 O 0 0 0 0 0 0 0.6528 -2.3475 0.7391 N 0 0 0 0 0 0 0.2258 6.4738 4.7681 H 0 0 0 0 0 0 -0.8595 6.1130 3.4329 H 0 0 0 0 0 0 -0.2729 4.8113 4.4655 H 0 0 0 0 0 0 2.2588 4.1430 4.3210 H 0 0 0 0 0 0 2.7021 5.8123 4.6140 H 0 0 0 0 0 0 4.5199 4.6113 3.4046 H 0 0 0 0 0 0 3.8912 5.9304 2.4491 H 0 0 0 0 0 0 3.2156 2.9640 2.1066 H 0 0 0 0 0 0 4.1349 3.9709 1.0080 H 0 0 0 0 0 0 0.0693 4.9811 1.3111 H 0 0 0 0 0 0 0.5558 3.6222 2.3007 H 0 0 0 0 0 0 3.2335 0.9988 0.3979 H 0 0 0 0 0 0 -0.8728 1.9778 -0.5969 H 0 0 0 0 0 0 -0.2480 -2.0194 0.4290 H 0 0 0 0 0 0 0.8199 -3.3015 1.0112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04176249 > 2_S_8_4_1_3 > -36.589 > 0.000123807 > 1 > 2_S_8_4_1_3 > 7_R_9_8_6 > 2_S_8_4_1_3 > 7_R_9_8_6 > ZINC04176249-869 $$$$ ZINC04176269 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4262 4.9483 1.4030 C 0 0 0 0 0 0 -1.1465 3.7425 2.0329 C 0 0 1 0 0 0 -0.3838 3.0626 2.4165 H 0 0 0 0 0 0 -1.9838 4.2456 3.2296 C 0 0 0 0 0 0 -2.7762 3.1262 3.9004 C 0 0 0 0 0 0 -3.6862 2.4916 2.8543 C 0 0 0 0 0 0 -2.8654 1.9461 1.6785 C 0 0 0 0 0 0 -1.9892 2.9727 1.0624 N 0 0 2 0 0 0 -1.3761 2.5607 -0.5247 S 0 0 0 0 0 0 -0.8993 3.7799 -1.1933 O 0 0 0 0 0 0 -2.3663 1.6962 -1.1826 O 0 0 0 0 0 0 0.0236 1.5703 -0.1467 C 0 0 0 0 0 0 0.0713 0.2762 0.4390 C 0 0 0 0 0 0 1.3956 -0.0516 0.5363 C 0 0 0 0 0 0 2.1717 0.9610 0.0370 O 0 0 0 0 0 0 1.3165 1.9398 -0.3771 C 0 0 0 0 0 0 2.0407 -1.2639 1.0707 C 0 0 0 0 0 0 1.3976 -2.1697 1.5868 O 0 0 0 0 0 0 3.3605 -1.3180 0.9593 N 0 0 0 0 0 0 -1.1174 5.5790 0.8423 H 0 0 0 0 0 0 0.0391 5.5719 2.1667 H 0 0 0 0 0 0 0.3778 4.6418 0.7354 H 0 0 0 0 0 0 -1.3329 4.7152 3.9683 H 0 0 0 0 0 0 -2.6717 5.0236 2.8936 H 0 0 0 0 0 0 -2.1000 2.3803 4.3198 H 0 0 0 0 0 0 -3.3674 3.5227 4.7263 H 0 0 0 0 0 0 -4.2687 1.6866 3.3041 H 0 0 0 0 0 0 -4.4063 3.2260 2.4898 H 0 0 0 0 0 0 -3.5576 1.5534 0.9331 H 0 0 0 0 0 0 -2.2530 1.1062 2.0066 H 0 0 0 0 0 0 -0.7576 -0.3418 0.7493 H 0 0 0 0 0 0 1.7653 2.8242 -0.8060 H 0 0 0 0 0 0 3.8379 -0.5466 0.5208 H 0 0 0 0 0 0 3.8429 -2.1304 1.3050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04176269 > 2_S_8_4_1_3 > -27.9905 > 7.16696e-05 > 1 > 2_S_8_4_1_3 > 8_S_9_2_7 > 2_S_8_4_1_3 > 8_S_9_2_7 > ZINC04176269-870 $$$$ ZINC04206718 3D Structure written by MMmdl. 31 31 0 0 1 0 999 V2000 4.5159 0.6553 0.4573 C 0 0 0 0 0 0 3.4861 1.7720 0.2626 C 0 0 0 0 0 0 2.2049 1.1990 0.0612 O 0 0 0 0 0 0 1.1565 2.0040 -0.1297 C 0 0 0 0 0 0 1.1982 3.2320 -0.1468 O 0 0 0 0 0 0 0.0358 1.2242 -0.3018 N 0 0 0 0 0 0 -1.2838 1.7828 -0.5445 C 0 0 0 0 0 0 -2.3830 0.7518 -0.3545 C 0 0 0 0 0 0 -3.4156 0.6376 -1.3109 C 0 0 0 0 0 0 -4.4380 -0.3173 -1.1385 C 0 0 0 0 0 0 -4.4249 -1.1566 -0.0087 C 0 0 0 0 0 0 -3.4058 -1.0443 0.9563 C 0 0 0 0 0 0 -2.3842 -0.0890 0.7817 C 0 0 0 0 0 0 -5.7410 -2.3509 0.2093 S 0 0 0 0 0 0 -5.7668 -3.2669 -0.9377 O 0 0 0 0 0 0 -5.6998 -2.8530 1.5889 O 0 0 0 0 0 0 -7.1413 -1.3943 0.1004 N 0 0 0 0 0 0 4.2690 0.0410 1.3234 H 0 0 0 0 0 0 4.5585 0.0047 -0.4165 H 0 0 0 0 0 0 5.5117 1.0700 0.6143 H 0 0 0 0 0 0 3.7554 2.3871 -0.5975 H 0 0 0 0 0 0 3.4665 2.4233 1.1378 H 0 0 0 0 0 0 0.1692 0.2259 -0.2775 H 0 0 0 0 0 0 -1.4668 2.6156 0.1376 H 0 0 0 0 0 0 -1.3133 2.1909 -1.5562 H 0 0 0 0 0 0 -3.4273 1.2782 -2.1813 H 0 0 0 0 0 0 -5.2327 -0.4175 -1.8638 H 0 0 0 0 0 0 -3.4136 -1.6898 1.8228 H 0 0 0 0 0 0 -1.6051 0.0005 1.5255 H 0 0 0 0 0 0 -7.2382 -0.8648 0.9636 H 0 0 0 0 0 0 -7.9364 -2.0158 -0.0294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC04206718 > -43.174 > 0.000148474 > 1 > ZINC04206718-871 $$$$ ZINC04214253 3D Structure written by MMmdl. 36 36 0 0 1 0 999 V2000 7.8080 2.5382 -4.9989 C 0 0 0 0 0 0 7.2768 3.2272 -3.7370 C 0 0 0 0 0 0 5.7803 2.9663 -3.5134 C 0 0 0 0 0 0 5.2481 3.6571 -2.2461 C 0 0 0 0 0 0 3.7533 3.4250 -2.0484 C 0 0 0 0 0 0 2.9461 4.3535 -2.0823 O 0 0 0 0 0 0 3.4515 2.1369 -1.8412 O 0 0 0 0 0 0 2.0922 1.7373 -1.6920 C 0 0 2 0 0 0 1.4797 2.3464 -2.3596 H 0 0 0 0 0 0 1.6308 2.0159 -0.2356 C 0 0 1 0 0 0 1.5520 3.0910 -0.0658 H 0 0 0 0 0 0 0.2768 1.3418 0.0402 C 0 0 1 0 0 0 -0.4754 1.7870 -0.6150 H 0 0 0 0 0 0 0.3293 -0.1862 -0.1768 C 0 0 2 0 0 0 0.8727 -0.6695 0.6382 H 0 0 0 0 0 0 1.0383 -0.5551 -1.4652 C 0 0 0 0 0 0 1.8263 0.2988 -2.1491 C 0 0 0 0 0 0 2.4391 -0.1703 -3.4048 C 0 0 0 0 0 0 3.0152 0.5519 -4.2160 O 0 0 0 0 0 0 -1.0021 -0.6601 -0.1792 O 0 0 0 0 0 0 -0.1029 1.5475 1.3865 O 0 0 0 0 0 0 2.5050 1.4710 0.7377 O 0 0 0 0 0 0 7.2881 2.8915 -5.8900 H 0 0 0 0 0 0 8.8713 2.7380 -5.1339 H 0 0 0 0 0 0 7.6778 1.4569 -4.9427 H 0 0 0 0 0 0 7.4552 4.3008 -3.8110 H 0 0 0 0 0 0 7.8428 2.8792 -2.8718 H 0 0 0 0 0 0 5.6051 1.8910 -3.4467 H 0 0 0 0 0 0 5.2144 3.3123 -4.3801 H 0 0 0 0 0 0 5.4265 4.7311 -2.2994 H 0 0 0 0 0 0 5.7732 3.2893 -1.3647 H 0 0 0 0 0 0 0.8865 -1.5634 -1.8233 H 0 0 0 0 0 0 2.3126 -1.2348 -3.6043 H 0 0 0 0 0 0 -0.9987 -1.5854 0.0209 H 0 0 0 0 0 0 -0.9062 1.0528 1.4952 H 0 0 0 0 0 0 2.0102 1.5302 1.5484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC04214253 > 8_S_7_10_17_9 > 10_S_22_12_8_11 > 12_R_21_10_14_13 > 14_S_20_12_16_15 > -2.94578 > 0.000122226 > 1 > 8_S_7_10_17_9 > 10_S_22_12_8_11 > 12_R_21_10_14_13 > 14_S_20_12_16_15 > 8_S_7_10_17_9 > 10_S_22_12_8_11 > 12_R_21_10_14_13 > 14_S_20_12_16_15 > ZINC04214253-872 $$$$ ZINC04218470 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4627 -0.3187 -0.1450 C 0 0 0 0 0 0 2.2552 0.8630 -0.0633 C 0 0 0 0 0 0 1.4185 1.9429 -0.1370 C 0 0 0 0 0 0 0.1354 1.4480 -0.2833 N 0 0 0 0 0 0 -0.6888 2.0176 -0.4183 H 0 0 0 0 0 0 0.1550 0.0625 -0.2820 C 0 0 0 0 0 0 -1.0729 -0.7420 -0.4365 C 0 0 0 0 0 0 -1.0194 -1.8789 -0.8984 O 0 0 0 0 0 0 -2.2143 -0.1916 -0.0005 N 0 0 0 0 0 0 -3.4207 -0.8813 -0.1119 N 0 0 0 0 0 0 4.0023 0.9816 0.1235 S 0 0 0 0 0 0 4.3088 2.3318 0.6184 O 0 0 0 0 0 0 4.4607 -0.2131 0.8462 O 0 0 0 0 0 0 4.6067 0.8736 -1.4929 N 0 0 0 0 0 0 4.5888 -0.4285 -2.1830 C 0 0 0 0 0 0 3.4189 -0.5140 -3.1827 C 0 0 0 0 0 0 3.4313 0.6057 -4.0604 O 0 0 0 0 0 0 3.2877 1.8351 -3.3610 C 0 0 0 0 0 0 4.4671 2.0312 -2.3918 C 0 0 0 0 0 0 1.8205 -1.3377 -0.1101 H 0 0 0 0 0 0 1.6410 3.0002 -0.1038 H 0 0 0 0 0 0 -2.2122 0.7021 0.4647 H 0 0 0 0 0 0 -3.3238 -1.5504 -0.8774 H 0 0 0 0 0 0 -3.5687 -1.4287 0.7346 H 0 0 0 0 0 0 5.5314 -0.5466 -2.7180 H 0 0 0 0 0 0 4.5411 -1.2445 -1.4609 H 0 0 0 0 0 0 2.4596 -0.5694 -2.6694 H 0 0 0 0 0 0 3.5043 -1.4251 -3.7754 H 0 0 0 0 0 0 2.3335 1.8561 -2.8341 H 0 0 0 0 0 0 3.2629 2.6497 -4.0851 H 0 0 0 0 0 0 4.3496 2.9508 -1.8178 H 0 0 0 0 0 0 5.3909 2.1396 -2.9607 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04218470 > 5.99972 > 9.7099e-05 > 1 > ZINC04218470-873 $$$$ ZINC04236120 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.7398 -0.8641 -0.2172 C 0 0 0 0 0 0 -5.2875 -1.1613 -0.5288 C 0 0 0 0 0 0 -4.6456 -0.5025 -1.5998 C 0 0 0 0 0 0 -3.2955 -0.7816 -1.8916 C 0 0 0 0 0 0 -2.5944 -1.7226 -1.1142 C 0 0 0 0 0 0 -3.2267 -2.3824 -0.0429 C 0 0 0 0 0 0 -4.5770 -2.1021 0.2478 C 0 0 0 0 0 0 -0.8696 -2.0437 -1.4747 S 0 0 0 0 0 0 -0.7489 -2.4835 -2.8705 O 0 0 0 0 0 0 -0.2905 -2.8307 -0.3769 O 0 0 0 0 0 0 -0.1727 -0.4861 -1.3977 N 0 0 1 0 0 0 -0.0278 0.1313 -0.0793 C 0 0 1 0 0 0 -0.8145 -0.2290 0.5853 H 0 0 0 0 0 0 1.3656 -0.1599 0.4784 C 0 0 0 0 0 0 2.1801 0.8391 -0.1245 O 0 0 0 0 0 0 1.4222 2.0453 -0.2163 C 0 0 1 0 0 0 1.6689 2.5534 -1.1492 H 0 0 0 0 0 0 -0.0542 1.6472 -0.2077 C 0 0 2 0 0 0 -0.5841 1.9995 -1.0944 H 0 0 0 0 0 0 -0.6086 2.2529 0.9545 O 0 0 0 0 0 0 0.1427 3.4206 1.2511 C 0 0 0 0 0 0 1.5865 3.0056 0.9654 C 0 0 1 0 0 0 2.2099 3.8623 0.7064 H 0 0 0 0 0 0 2.1192 2.3880 2.1266 O 0 0 0 0 0 0 -7.3899 -1.5393 -0.7742 H 0 0 0 0 0 0 -6.9444 -0.9900 0.8464 H 0 0 0 0 0 0 -6.9956 0.1607 -0.4885 H 0 0 0 0 0 0 -5.1838 0.2167 -2.2006 H 0 0 0 0 0 0 -2.7889 -0.2849 -2.7063 H 0 0 0 0 0 0 -2.6736 -3.0982 0.5480 H 0 0 0 0 0 0 -5.0624 -2.6120 1.0679 H 0 0 0 0 0 0 0.7344 -0.5179 -1.8612 H 0 0 0 0 0 0 1.3721 -0.0429 1.5625 H 0 0 0 0 0 0 1.7291 -1.1632 0.2547 H 0 0 0 0 0 0 -0.0222 3.7645 2.2728 H 0 0 0 0 0 0 -0.1655 4.2184 0.5732 H 0 0 0 0 0 0 2.0563 2.9885 2.8520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 M END > ZINC04236120 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > 15.5708 > 8.62333e-05 > 1 > 11_R_8_12_32 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > 11_R_8_12_32 > 12_S_11_18_14_13 > 16_S_15_22_18_17 > 18_R_20_16_12_19 > 22_R_24_16_21_23 > ZINC04236120-874 $$$$ ZINC04268733 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8057 5.1495 -7.1452 C 0 0 0 0 0 0 1.8120 4.7745 -6.1426 N 0 0 0 0 0 0 2.7786 3.7052 -6.3770 C 0 0 0 0 0 0 1.3693 4.7817 -4.8575 N 0 0 0 0 0 0 1.0585 5.9071 -4.3135 C 0 0 0 0 0 0 0.5695 6.0010 -2.9618 C 0 0 0 0 0 0 0.1926 7.0812 -2.2136 C 0 0 0 0 0 0 -0.2058 6.5706 -0.9458 C 0 0 0 0 0 0 -0.0456 5.2120 -1.0038 C 0 0 0 0 0 0 0.4284 4.8570 -2.2341 O 0 0 0 0 0 0 -0.2796 4.0957 -0.0216 C 0 0 2 0 0 0 1.0548 3.3392 0.2404 C 0 0 0 0 0 0 1.9071 3.8223 0.9871 O 0 0 0 0 0 0 1.2772 2.1500 -0.3335 N 0 0 0 0 0 0 0.3835 1.4388 -1.0356 C 0 0 0 0 0 0 0.6856 0.3661 -1.5405 O 0 0 0 0 0 0 -0.8685 1.9120 -1.1133 N 0 0 0 0 0 0 -1.2972 3.0785 -0.6146 C 0 0 0 0 0 0 -2.5023 3.3339 -0.6164 O 0 0 0 0 0 0 -0.7828 4.5955 1.2103 O 0 0 0 0 0 0 0.7258 6.2346 -7.2136 H 0 0 0 0 0 0 1.0921 4.7646 -8.1243 H 0 0 0 0 0 0 -0.1686 4.7340 -6.8837 H 0 0 0 0 0 0 3.5808 3.7531 -5.6394 H 0 0 0 0 0 0 2.2880 2.7339 -6.3042 H 0 0 0 0 0 0 3.2150 3.8069 -7.3708 H 0 0 0 0 0 0 1.1597 6.8437 -4.8637 H 0 0 0 0 0 0 0.2021 8.1117 -2.5373 H 0 0 0 0 0 0 -0.5673 7.1190 -0.0872 H 0 0 0 0 0 0 2.1922 1.7474 -0.2099 H 0 0 0 0 0 0 -1.5530 1.3321 -1.5712 H 0 0 0 0 0 0 -0.9082 3.8566 1.7829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 M END > ZINC04268733 > -15.999 > 0.000153929 > 1 > 11_ANS_9_12_18_20 > 11_ANS_9_12_18_20 > ZINC04268733-875 $$$$ ZINC04301480 3D Structure written by MMmdl. 35 35 0 0 1 0 999 V2000 0.9701 3.5035 0.2330 C 0 0 0 0 0 0 1.3769 2.0467 0.3208 C 0 0 0 0 0 0 0.7195 1.1834 1.2237 C 0 0 0 0 0 0 1.0986 -0.1712 1.3078 C 0 0 0 0 0 0 2.1319 -0.6584 0.4840 C 0 0 0 0 0 0 2.7946 0.1981 -0.4162 C 0 0 0 0 0 0 2.4143 1.5525 -0.4989 C 0 0 0 0 0 0 2.6004 -2.3862 0.5752 S 0 0 0 0 0 0 3.9797 -2.5278 0.0865 O 0 0 0 0 0 0 2.2098 -2.9106 1.8918 O 0 0 0 0 0 0 1.5602 -3.1274 -0.5995 N 0 0 2 0 0 0 1.8860 -2.8927 -2.0164 C 0 0 0 0 0 0 0.1248 -3.1876 -0.2835 C 0 0 0 0 0 0 -0.4557 -4.3343 -0.9683 N 0 0 0 0 0 0 -1.8213 -4.4820 -1.1192 C 0 0 0 0 0 0 -2.4165 -5.5141 -0.6176 N 0 0 0 0 0 0 -3.7857 -5.6451 -0.7833 N 0 3 0 0 0 0 -4.2082 -6.2413 -1.7681 O 0 0 0 0 0 0 -4.5322 -5.1672 0.0642 O 0 5 0 0 0 0 -2.4125 -3.4642 -1.8477 N 0 0 0 0 0 0 0.5975 3.8631 1.1927 H 0 0 0 0 0 0 1.8169 4.1288 -0.0519 H 0 0 0 0 0 0 0.1831 3.6317 -0.5105 H 0 0 0 0 0 0 -0.0727 1.5562 1.8577 H 0 0 0 0 0 0 0.6071 -0.8385 2.0011 H 0 0 0 0 0 0 3.5914 -0.1901 -1.0343 H 0 0 0 0 0 0 2.9249 2.2089 -1.1894 H 0 0 0 0 0 0 2.9528 -3.0406 -2.1888 H 0 0 0 0 0 0 1.3522 -3.5825 -2.6697 H 0 0 0 0 0 0 1.6307 -1.8724 -2.3025 H 0 0 0 0 0 0 -0.0195 -3.3185 0.7907 H 0 0 0 0 0 0 -0.3573 -2.2493 -0.5631 H 0 0 0 0 0 0 0.0483 -5.1667 -0.6878 H 0 0 0 0 0 0 -1.8970 -2.7322 -2.3127 H 0 0 0 0 0 0 -3.3985 -3.4360 -2.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04301480 > 7.02796 > 9.94714e-05 > 1 > 11_R_8_13_12 > 11_R_8_13_12 > ZINC04301480-876 $$$$ ZINC04306241 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.6147 1.3851 -0.7435 C 0 0 0 0 0 0 -0.1003 1.2440 -0.5035 C 0 0 0 0 0 0 0.2748 2.0023 0.6459 O 0 0 0 0 0 0 -0.0483 3.3864 0.5166 C 0 0 0 0 0 0 -1.5625 3.5423 0.2858 C 0 0 0 0 0 0 -1.9565 2.7976 -0.9101 N 0 0 0 0 0 0 -2.1309 3.3956 -2.1529 C 0 0 0 0 0 0 -2.2384 2.5929 -3.2045 N 0 0 0 0 0 0 -2.3996 3.1652 -4.4046 C 0 0 0 0 0 0 -2.4539 4.5676 -4.5820 C 0 0 0 0 0 0 -2.3304 5.3152 -3.3853 C 0 0 0 0 0 0 -2.1591 4.7195 -2.1899 N 0 0 0 0 0 0 -2.3345 6.6632 -3.3499 N 0 0 0 0 0 0 -2.4450 7.5051 -2.1733 C 0 0 0 0 0 0 -2.3845 8.9734 -2.5990 C 0 0 0 0 0 0 -3.3552 9.1739 -3.6111 O 0 0 0 0 0 0 -2.6190 5.2010 -5.9098 N 0 3 0 0 0 0 -2.0912 4.6655 -6.8811 O 0 0 0 0 0 0 -3.2735 6.2359 -5.9901 O 0 5 0 0 0 0 -2.5138 2.2670 -5.3948 N 0 0 0 0 0 0 -1.9174 0.7844 -1.6013 H 0 0 0 0 0 0 -2.1640 0.9850 0.1091 H 0 0 0 0 0 0 0.1593 0.1983 -0.3380 H 0 0 0 0 0 0 0.4643 1.5789 -1.3753 H 0 0 0 0 0 0 0.5179 3.8301 -0.3042 H 0 0 0 0 0 0 0.2497 3.9062 1.4273 H 0 0 0 0 0 0 -1.8263 4.5980 0.2190 H 0 0 0 0 0 0 -2.1103 3.1522 1.1439 H 0 0 0 0 0 0 -2.6986 7.1417 -4.1722 H 0 0 0 0 0 0 -3.3890 7.2901 -1.6701 H 0 0 0 0 0 0 -1.6435 7.2745 -1.4698 H 0 0 0 0 0 0 -2.5841 9.6284 -1.7494 H 0 0 0 0 0 0 -1.3946 9.2257 -2.9832 H 0 0 0 0 0 0 -3.3411 10.0821 -3.8755 H 0 0 0 0 0 0 -2.3935 2.5670 -6.3542 H 0 0 0 0 0 0 -2.3054 1.3024 -5.1896 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04306241 > -76.924 > 7.37353e-05 > 1 > ZINC04306241-877 $$$$ ZINC04306242 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 4.6017 -1.2818 3.7528 C 0 0 0 0 0 0 4.6320 -0.7594 5.1847 C 0 0 0 0 0 0 3.1725 -0.3887 5.4563 C 0 0 0 0 0 0 2.5845 -0.0655 4.1630 N 0 0 0 0 0 0 3.5006 -0.4469 3.0961 C 0 0 0 0 0 0 1.3450 0.5263 3.9748 C 0 0 0 0 0 0 0.6292 0.7807 5.0625 N 0 0 0 0 0 0 -0.5698 1.3489 4.8832 C 0 0 0 0 0 0 -1.0786 1.6770 3.6039 C 0 0 0 0 0 0 -0.2125 1.3612 2.5276 C 0 0 0 0 0 0 0.9858 0.7801 2.7259 N 0 0 0 0 0 0 -0.5285 1.5800 1.2348 N 0 0 0 0 0 0 0.3629 1.4983 0.0928 C 0 0 0 0 0 0 -0.4298 1.7813 -1.1848 C 0 0 0 0 0 0 -1.1140 3.0095 -1.0111 O 0 0 0 0 0 0 -2.4099 2.2934 3.4069 N 0 3 0 0 0 0 -3.3235 1.9603 4.1573 O 0 0 0 0 0 0 -2.5515 3.1106 2.5023 O 0 5 0 0 0 0 -1.2106 1.5789 6.0395 N 0 0 0 0 0 0 5.5615 -1.1949 3.2427 H 0 0 0 0 0 0 4.3136 -2.3340 3.7519 H 0 0 0 0 0 0 5.2528 0.1362 5.2356 H 0 0 0 0 0 0 5.0259 -1.4831 5.8988 H 0 0 0 0 0 0 3.0916 0.4492 6.1504 H 0 0 0 0 0 0 2.6275 -1.2308 5.8845 H 0 0 0 0 0 0 2.9865 -1.0025 2.3104 H 0 0 0 0 0 0 3.9098 0.4604 2.6499 H 0 0 0 0 0 0 -1.2960 2.2239 1.0519 H 0 0 0 0 0 0 0.8259 0.5113 0.0480 H 0 0 0 0 0 0 1.1658 2.2267 0.2161 H 0 0 0 0 0 0 0.2378 1.8397 -2.0459 H 0 0 0 0 0 0 -1.1487 0.9836 -1.3798 H 0 0 0 0 0 0 -1.6009 3.2043 -1.7984 H 0 0 0 0 0 0 -2.2078 1.7524 6.0229 H 0 0 0 0 0 0 -0.8393 1.1495 6.8725 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04306242 > -66.7397 > 0.000182888 > 1 > ZINC04306242-878 $$$$ ZINC04317890 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.0581 5.3701 -1.8256 C 0 0 0 0 0 0 -1.5277 4.0266 -2.3339 C 0 0 0 0 0 0 -0.5187 4.2166 -3.4757 C 0 0 0 0 0 0 -0.9033 3.3913 -1.2283 O 0 0 0 0 0 0 -0.7956 1.9783 -1.3424 C 0 0 0 0 0 0 -0.1230 1.4799 -0.0599 C 0 0 1 0 0 0 -0.6610 1.8705 0.8059 H 0 0 0 0 0 0 -0.0551 -0.0542 0.0208 C 0 0 0 0 0 0 0.5538 -0.5106 1.2606 N 0 0 0 0 0 0 1.8565 -0.7957 1.4649 C 0 0 0 0 0 0 2.1670 -1.2146 2.6956 N 0 0 0 0 0 0 0.9351 -1.1626 3.3414 C 0 0 0 0 0 0 -0.0384 -0.7376 2.4991 C 0 0 0 0 0 0 -1.4273 -0.5712 2.9215 C 0 0 0 0 0 0 -2.3135 -0.1709 2.1690 O 0 0 0 0 0 0 -1.6363 -0.8944 4.2113 N 0 0 0 0 0 0 -2.5764 -0.7995 4.5553 H 0 0 0 0 0 0 -0.7131 -1.3320 5.1083 C 0 0 0 0 0 0 -1.0634 -1.5877 6.2588 O 0 0 0 0 0 0 0.5823 -1.4698 4.6831 N 0 0 0 0 0 0 1.6143 -1.9331 5.6115 C 0 0 0 0 0 0 1.1886 2.0021 -0.0727 O 0 0 0 0 0 0 -1.2501 5.9975 -1.4484 H 0 0 0 0 0 0 -2.5678 5.9193 -2.6175 H 0 0 0 0 0 0 -2.7704 5.2239 -1.0132 H 0 0 0 0 0 0 -2.3765 3.4352 -2.6826 H 0 0 0 0 0 0 -0.9666 4.7664 -4.3039 H 0 0 0 0 0 0 0.3545 4.7766 -3.1397 H 0 0 0 0 0 0 -0.1698 3.2644 -3.8735 H 0 0 0 0 0 0 -0.2216 1.6841 -2.2220 H 0 0 0 0 0 0 -1.7909 1.5402 -1.4342 H 0 0 0 0 0 0 -1.0517 -0.4876 -0.0641 H 0 0 0 0 0 0 0.5217 -0.4512 -0.8157 H 0 0 0 0 0 0 2.5989 -0.6972 0.6855 H 0 0 0 0 0 0 1.7029 -1.2468 6.4546 H 0 0 0 0 0 0 1.3610 -2.9193 6.0022 H 0 0 0 0 0 0 2.5949 -2.0063 5.1409 H 0 0 0 0 0 0 1.0957 2.9269 -0.2684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04317890 > 6_R_22_5_8_7 > -33.1806 > 5.68282e-05 > 1 > 6_R_22_5_8_7 > 6_R_22_5_8_7 > ZINC04317890-879 $$$$ ZINC04317926 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.2701 -0.7812 0.1705 C 0 0 0 0 0 0 -0.0125 -0.0343 0.1271 N 0 0 0 0 0 0 -0.0434 1.3842 0.0427 C 0 0 0 0 0 0 1.1319 2.0571 0.0085 C 0 0 0 0 0 0 2.4246 1.3776 0.0312 C 0 0 0 0 0 0 3.4992 1.9765 -0.0269 O 0 0 0 0 0 0 2.3254 0.0380 0.1157 N 0 0 0 0 0 0 3.1865 -0.4810 0.1352 H 0 0 0 0 0 0 1.1847 -0.6997 0.1642 C 0 0 0 0 0 0 1.2598 -1.9244 0.2414 O 0 0 0 0 0 0 0.8367 3.4162 -0.0728 N 0 0 0 0 0 0 -0.5147 3.4463 -0.1012 C 0 0 0 0 0 0 -1.1189 2.2644 -0.0196 N 0 0 0 0 0 0 -1.2023 4.6366 -0.2001 N 0 0 0 0 0 0 1.7612 4.5443 -0.1194 C 0 0 0 0 0 0 2.1714 4.9280 -1.5552 C 0 0 1 0 0 0 1.2873 5.2741 -2.0933 H 0 0 0 0 0 0 3.2405 6.0350 -1.5619 C 0 0 0 0 0 0 3.1923 6.7140 -2.8046 O 0 0 0 0 0 0 4.2027 7.6961 -2.9387 C 0 0 0 0 0 0 4.0666 8.3965 -4.2714 C 0 0 0 0 0 0 3.8698 9.7152 -4.4249 C 0 0 0 0 0 0 2.6869 3.7911 -2.2251 O 0 0 0 0 0 0 -1.3414 -1.4547 -0.6845 H 0 0 0 0 0 0 -1.3269 -1.3808 1.0798 H 0 0 0 0 0 0 -2.1430 -0.1284 0.1506 H 0 0 0 0 0 0 -0.7463 5.5102 -0.4053 H 0 0 0 0 0 0 -2.2057 4.6068 -0.3056 H 0 0 0 0 0 0 1.2943 5.3972 0.3742 H 0 0 0 0 0 0 2.6368 4.3088 0.4846 H 0 0 0 0 0 0 3.0302 6.7600 -0.7738 H 0 0 0 0 0 0 4.2326 5.6240 -1.3657 H 0 0 0 0 0 0 4.1353 8.4243 -2.1285 H 0 0 0 0 0 0 5.1887 7.2320 -2.8869 H 0 0 0 0 0 0 4.1344 7.7632 -5.1446 H 0 0 0 0 0 0 3.7792 10.1514 -5.4091 H 0 0 0 0 0 0 3.7943 10.3767 -3.5742 H 0 0 0 0 0 0 3.3974 3.4271 -1.7117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04317926 > 16_S_23_18_15_17 > -57.7411 > 0.000115702 > 1 > 16_S_23_18_15_17 > 16_S_23_18_15_17 > ZINC04317926-880 $$$$ ZINC04320863 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.1867 2.9374 4.8800 C 0 0 0 0 0 0 -1.7139 2.4604 3.6296 O 0 0 0 0 0 0 -0.6516 1.5796 3.6140 C 0 0 0 0 0 0 -0.0180 1.0931 4.7812 C 0 0 0 0 0 0 1.0702 0.1968 4.7121 C 0 0 0 0 0 0 1.5351 -0.2387 3.4406 C 0 0 0 0 0 0 0.8931 0.2485 2.2746 C 0 0 0 0 0 0 -0.1918 1.1547 2.3506 C 0 0 0 0 0 0 -0.8500 1.6581 1.2467 O 0 0 0 0 0 0 -0.4047 1.2779 -0.0464 C 0 0 0 0 0 0 2.5710 -1.1495 3.3763 O 0 0 0 0 0 0 3.2692 -1.3145 2.1514 C 0 0 0 0 0 0 1.6561 -0.2291 6.0028 C 0 0 0 0 0 0 2.8275 -0.7453 6.1228 N 0 0 0 0 0 0 3.2278 -1.0837 7.3427 N 0 0 0 0 0 0 4.5029 -1.6033 7.6344 C 0 0 0 0 0 0 4.8966 -2.0932 8.9061 C 0 0 0 0 0 0 6.1437 -2.4771 8.8821 N 0 0 0 0 0 0 6.5524 -2.2441 7.5554 O 0 0 0 0 0 0 5.5011 -1.7002 6.7934 N 0 0 0 0 0 0 4.0877 -2.1835 10.0466 N 0 0 0 0 0 0 -3.0116 3.6292 4.7105 H 0 0 0 0 0 0 -2.5626 2.1233 5.5011 H 0 0 0 0 0 0 -1.4092 3.4788 5.4206 H 0 0 0 0 0 0 -0.3552 1.4111 5.7550 H 0 0 0 0 0 0 1.2290 -0.0892 1.3097 H 0 0 0 0 0 0 -0.5042 0.2029 -0.2022 H 0 0 0 0 0 0 0.6308 1.5761 -0.2160 H 0 0 0 0 0 0 -1.0175 1.7767 -0.7971 H 0 0 0 0 0 0 4.1621 -1.9138 2.3291 H 0 0 0 0 0 0 2.6615 -1.8418 1.4154 H 0 0 0 0 0 0 3.5923 -0.3573 1.7395 H 0 0 0 0 0 0 1.0467 -0.0705 6.8940 H 0 0 0 0 0 0 2.6389 -0.9553 8.1499 H 0 0 0 0 0 0 3.0988 -2.2978 9.8982 H 0 0 0 0 0 0 4.4709 -2.7314 10.8016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC04320863 > 31.4405 > 7.86339e-05 > 1 > ZINC04320863-881 $$$$ ZINC04321112 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.3743 1.3430 0.5815 C 0 0 0 0 0 0 4.5025 -0.1359 0.9471 C 0 0 0 0 0 0 3.4731 -0.8463 0.2813 O 0 0 0 0 0 0 3.5935 -2.2052 0.6208 N 0 0 0 0 0 0 2.6409 -2.8762 0.0632 C 0 0 0 0 0 0 2.5976 -4.3438 0.3154 C 0 0 0 0 0 0 3.7239 -5.2202 0.1971 C 0 0 0 0 0 0 3.3881 -6.4444 0.5056 N 0 0 0 0 0 0 2.0286 -6.3634 0.8425 O 0 0 0 0 0 0 1.5649 -5.0428 0.7258 N 0 0 0 0 0 0 5.0363 -4.9153 -0.1953 N 0 0 0 0 0 0 1.6680 -2.3176 -0.7559 N 0 0 0 0 0 0 0.5896 -2.7852 -1.4107 C 0 0 0 0 0 0 -0.6595 -2.1588 -1.2230 C 0 0 0 0 0 0 -1.7970 -2.6242 -1.9104 C 0 0 0 0 0 0 -1.6928 -3.7172 -2.7945 C 0 0 0 0 0 0 -0.4429 -4.3379 -2.9921 C 0 0 0 0 0 0 0.6945 -3.8723 -2.3056 C 0 0 0 0 0 0 -2.9164 -4.2195 -3.5325 C 0 0 0 0 0 0 4.4710 1.4884 -0.4945 H 0 0 0 0 0 0 3.4060 1.7382 0.8886 H 0 0 0 0 0 0 5.1483 1.9343 1.0708 H 0 0 0 0 0 0 4.4162 -0.2618 2.0284 H 0 0 0 0 0 0 5.4828 -0.5108 0.6463 H 0 0 0 0 0 0 5.3270 -3.9476 -0.1950 H 0 0 0 0 0 0 5.7541 -5.6058 -0.0395 H 0 0 0 0 0 0 1.7164 -1.3087 -0.7307 H 0 0 0 0 0 0 -0.7601 -1.3247 -0.5436 H 0 0 0 0 0 0 -2.7498 -2.1400 -1.7528 H 0 0 0 0 0 0 -0.3497 -5.1741 -3.6699 H 0 0 0 0 0 0 1.6452 -4.3577 -2.4725 H 0 0 0 0 0 0 -3.0110 -3.7129 -4.4932 H 0 0 0 0 0 0 -2.8471 -5.2924 -3.7146 H 0 0 0 0 0 0 -3.8230 -4.0357 -2.9553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04321112 > 16.0389 > 0.000143432 > 1 > ZINC04321112-882 $$$$ ZINC04325287 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.1821 -0.3495 0.8804 C 0 0 0 0 0 0 0.0961 1.0513 1.0150 C 0 0 0 0 0 0 1.1860 1.8797 0.6460 C 0 0 0 0 0 0 2.3669 1.2799 0.1603 C 0 0 0 0 0 0 2.4458 -0.1186 0.0293 C 0 0 0 0 0 0 1.3596 -0.9405 0.3829 C 0 0 0 0 0 0 3.9517 -0.8341 -0.6132 S 0 0 0 0 0 0 5.1049 -0.2342 0.0696 O 0 0 0 0 0 0 3.7864 -2.2901 -0.7073 O 0 0 0 0 0 0 3.9804 -0.2586 -2.2109 N 0 0 0 0 0 0 1.1755 3.2959 0.7767 N 0 0 0 0 0 0 0.1250 4.1321 0.8280 C 0 0 0 0 0 0 -1.0489 3.7773 0.7392 O 0 0 0 0 0 0 0.4688 5.6204 0.9856 C 0 0 0 0 0 0 -0.3208 6.3439 2.0914 C 0 0 0 0 0 0 -0.5203 7.5162 1.1251 C 0 0 0 0 0 0 -0.2281 6.5481 -0.0261 C 0 0 0 0 0 0 -0.6570 -0.9688 1.1633 H 0 0 0 0 0 0 -0.8170 1.4706 1.4129 H 0 0 0 0 0 0 3.2247 1.8718 -0.1245 H 0 0 0 0 0 0 1.4362 -2.0133 0.2774 H 0 0 0 0 0 0 4.9104 -0.4265 -2.5882 H 0 0 0 0 0 0 3.2827 -0.7663 -2.7502 H 0 0 0 0 0 0 2.0773 3.7446 0.7824 H 0 0 0 0 0 0 1.5394 5.8211 1.0529 H 0 0 0 0 0 0 -1.2593 5.8534 2.3593 H 0 0 0 0 0 0 0.2644 6.5893 2.9779 H 0 0 0 0 0 0 0.2417 8.2900 1.2332 H 0 0 0 0 0 0 -1.5267 7.9370 1.1217 H 0 0 0 0 0 0 0.4294 6.9534 -0.7954 H 0 0 0 0 0 0 -1.1358 6.1255 -0.4628 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC04325287 > -14.9468 > 0.000128697 > 1 > ZINC04325287-883 $$$$ ZINC04361918 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6011 5.1739 0.7795 C 0 0 0 0 0 0 2.6801 4.3428 -0.1197 C 0 0 0 0 0 0 1.6940 3.4879 0.6877 C 0 0 0 0 0 0 0.8380 2.7145 -0.1976 N 0 0 0 0 0 0 -0.1382 1.8616 0.2682 C 0 0 0 0 0 0 -0.4106 1.6444 1.4479 O 0 0 0 0 0 0 -0.7503 1.3000 -0.7959 O 0 0 0 0 0 0 -1.7751 0.4006 -0.4787 C 0 0 0 0 0 0 -2.3504 -0.1314 -1.6988 N 0 0 0 0 0 0 -3.3280 0.5014 -2.3895 C 0 0 0 0 0 0 -3.9563 1.5120 -2.0784 O 0 0 0 0 0 0 -3.5065 -0.2769 -3.6406 C 0 0 0 0 0 0 -4.3964 -0.0890 -4.7102 C 0 0 0 0 0 0 -4.3180 -1.0148 -5.7789 C 0 0 0 0 0 0 -3.3754 -2.0787 -5.7554 C 0 0 0 0 0 0 -2.4915 -2.2389 -4.6618 C 0 0 0 0 0 0 -2.5968 -1.3053 -3.6194 C 0 0 0 0 0 0 -1.8293 -1.1941 -2.3567 C 0 0 0 0 0 0 -0.9096 -1.9338 -2.0104 O 0 0 0 0 0 0 -3.3213 -2.9395 -6.7782 N 0 0 0 0 0 0 3.0280 5.8564 1.4078 H 0 0 0 0 0 0 4.1949 4.5350 1.4340 H 0 0 0 0 0 0 4.2914 5.7717 0.1839 H 0 0 0 0 0 0 3.2893 3.7010 -0.7579 H 0 0 0 0 0 0 2.1314 5.0122 -0.7839 H 0 0 0 0 0 0 1.0729 4.1222 1.3232 H 0 0 0 0 0 0 2.2339 2.8076 1.3492 H 0 0 0 0 0 0 0.9361 2.7810 -1.1983 H 0 0 0 0 0 0 -1.3897 -0.4320 0.1174 H 0 0 0 0 0 0 -2.5651 0.8983 0.0916 H 0 0 0 0 0 0 -5.1060 0.7263 -4.7128 H 0 0 0 0 0 0 -4.9885 -0.9003 -6.6184 H 0 0 0 0 0 0 -1.7632 -3.0362 -4.6147 H 0 0 0 0 0 0 -3.9268 -2.8512 -7.5816 H 0 0 0 0 0 0 -2.6559 -3.6992 -6.8002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04361918 > -13.0555 > 5.23021e-05 > 1 > ZINC04361918-884 $$$$ ZINC04363008 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 3.5194 2.6310 -0.8314 H 0 0 0 0 0 0 2.0115 1.4378 -0.0563 C 0 0 0 0 0 0 0.8189 1.4993 0.5848 N 0 0 0 0 0 0 0.2673 2.7203 0.9151 N 0 0 0 0 0 0 -0.8503 2.4572 1.5059 C 0 0 0 0 0 0 -1.7304 3.5268 2.0078 C 0 0 0 0 0 0 -1.4009 4.8940 1.8716 C 0 0 0 0 0 0 -2.2654 5.8910 2.3637 C 0 0 0 0 0 0 -3.4807 5.5511 3.0027 C 0 0 0 0 0 0 -3.8037 4.1803 3.1345 C 0 0 0 0 0 0 -2.9405 3.1810 2.6446 C 0 0 0 0 0 0 -4.3131 6.5127 3.4758 N 0 0 0 0 0 0 -5.7035 6.2521 3.8447 C 0 0 0 0 0 0 -3.9002 7.9025 3.6632 C 0 0 0 0 0 0 2.5292 0.2278 -0.3678 N 0 0 0 0 0 0 3.7567 -0.1003 -1.0352 N 0 3 0 0 0 0 4.4656 0.8333 -1.3891 O 0 0 0 0 0 0 3.9533 -1.2972 -1.1741 O 0 5 0 0 0 0 0.2969 0.6697 0.8412 H 0 0 0 0 0 0 -1.2052 1.4350 1.6666 H 0 0 0 0 0 0 -0.4854 5.2006 1.3883 H 0 0 0 0 0 0 -1.9822 6.9242 2.2309 H 0 0 0 0 0 0 -4.7153 3.8730 3.6246 H 0 0 0 0 0 0 -3.2257 2.1467 2.7696 H 0 0 0 0 0 0 -5.7563 5.7687 4.8211 H 0 0 0 0 0 0 -6.2927 7.1690 3.8931 H 0 0 0 0 0 0 -6.1872 5.6047 3.1120 H 0 0 0 0 0 0 -3.8848 8.4293 2.7082 H 0 0 0 0 0 0 -4.5722 8.4422 4.3321 H 0 0 0 0 0 0 -2.9042 7.9579 4.1046 H 0 0 0 0 0 0 2.0475 -0.6254 -0.1335 H 0 0 0 0 0 0 2.6230 2.6004 -0.3516 N 0 3 0 0 0 0 2.1684 3.4666 -0.0837 H 0 0 0 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 2 32 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 32 33 1 0 0 0 M CHG 3 16 1 18 -1 32 1 M END > ZINC04363008 > 22.5419 > 0.000108076 > 1 > ZINC04363008-885 $$$$ ZINC04369529 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.3812 1.9117 0.2859 C 0 0 0 0 0 0 -0.2503 1.0717 0.2788 C 0 0 0 0 0 0 1.0281 1.5979 -0.0135 C 0 0 0 0 0 0 1.1634 2.9860 -0.2844 C 0 0 0 0 0 0 0.0348 3.8271 -0.2756 C 0 0 0 0 0 0 -1.2308 3.2825 0.0083 C 0 0 0 0 0 0 -2.6758 4.3329 0.0089 S 0 0 0 0 0 0 -3.4847 4.0501 1.2010 O 0 0 0 0 0 0 -2.2694 5.7015 -0.3348 O 0 0 0 0 0 0 -3.5533 3.7539 -1.3247 N 0 0 0 0 0 0 2.3799 3.5026 -0.5133 N 0 0 0 0 0 0 2.1105 0.7856 -0.0273 N 0 0 0 0 0 0 2.8192 0.4931 -1.2749 C 0 0 0 0 0 0 4.3039 0.1732 -1.0169 C 0 0 0 0 0 0 4.4143 -0.8870 -0.0725 O 0 0 0 0 0 0 3.8282 -0.5365 1.1770 C 0 0 0 0 0 0 2.3272 -0.2424 0.9900 C 0 0 0 0 0 0 -2.3643 1.5183 0.5010 H 0 0 0 0 0 0 -0.3743 0.0192 0.4844 H 0 0 0 0 0 0 0.1259 4.8836 -0.4804 H 0 0 0 0 0 0 -4.5016 4.1171 -1.2591 H 0 0 0 0 0 0 -3.1039 4.0822 -2.1764 H 0 0 0 0 0 0 3.1029 2.8400 -0.2588 H 0 0 0 0 0 0 2.5573 4.4435 -0.1968 H 0 0 0 0 0 0 2.3413 -0.3627 -1.7536 H 0 0 0 0 0 0 2.7342 1.3225 -1.9784 H 0 0 0 0 0 0 4.8329 1.0560 -0.6545 H 0 0 0 0 0 0 4.7890 -0.1273 -1.9458 H 0 0 0 0 0 0 4.3415 0.3273 1.6027 H 0 0 0 0 0 0 3.9641 -1.3616 1.8764 H 0 0 0 0 0 0 1.8950 0.0738 1.9407 H 0 0 0 0 0 0 1.8097 -1.1554 0.6924 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 M END > ZINC04369529 > -13.1157 > 0.000101129 > 1 > ZINC04369529-886 $$$$ ZINC04374996 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.8676 -3.0585 -0.0691 C 0 0 0 0 0 0 0.9465 -1.9436 -0.0132 N 0 0 0 0 0 0 1.2334 -0.5859 -0.0150 C 0 0 0 0 0 0 -0.0275 0.0366 0.0537 C 0 0 0 0 0 0 -0.9791 -1.0326 0.0905 C 0 0 0 0 0 0 -0.3883 -2.2045 0.0505 N 0 0 0 0 0 0 0.0081 1.4366 0.0649 C 0 0 0 0 0 0 1.1974 2.0595 0.0098 N 0 0 0 0 0 0 2.3201 1.3435 -0.0518 C 0 0 0 0 0 0 2.4421 0.0212 -0.0694 N 0 0 0 0 0 0 3.5106 2.0631 -0.1035 N 0 0 0 0 0 0 4.8173 1.4113 -0.0501 C 0 0 0 0 0 0 3.5606 3.5251 -0.1190 C 0 0 0 0 0 0 3.3761 4.1175 1.2858 C 0 0 0 0 0 0 4.5971 4.0367 1.9947 O 0 0 0 0 0 0 -1.1008 2.1895 0.1214 N 0 0 0 0 0 0 -1.1764 3.6191 0.3464 C 0 0 0 0 0 0 -2.6118 4.0891 0.0969 C 0 0 0 0 0 0 -3.4905 3.2591 0.8395 O 0 0 0 0 0 0 1.7482 -3.6792 0.8187 H 0 0 0 0 0 0 1.6685 -3.6555 -0.9588 H 0 0 0 0 0 0 2.8944 -2.6930 -0.1103 H 0 0 0 0 0 0 -2.0568 -0.9766 0.1443 H 0 0 0 0 0 0 4.9840 0.8287 -0.9563 H 0 0 0 0 0 0 5.6331 2.1266 0.0557 H 0 0 0 0 0 0 4.8637 0.7329 0.8024 H 0 0 0 0 0 0 4.4857 3.8850 -0.5701 H 0 0 0 0 0 0 2.7638 3.8889 -0.7693 H 0 0 0 0 0 0 3.0957 5.1685 1.2081 H 0 0 0 0 0 0 2.5778 3.6155 1.8344 H 0 0 0 0 0 0 4.4286 4.2188 2.9063 H 0 0 0 0 0 0 -1.9909 1.7421 0.3010 H 0 0 0 0 0 0 -0.8748 3.8301 1.3732 H 0 0 0 0 0 0 -0.4798 4.1430 -0.3102 H 0 0 0 0 0 0 -2.7302 5.1310 0.3990 H 0 0 0 0 0 0 -2.8593 4.0264 -0.9642 H 0 0 0 0 0 0 -4.3713 3.5919 0.7466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 M END > ZINC04374996 > -143.095 > 0.000114044 > 1 > ZINC04374996-887 $$$$ ZINC04384706 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 2.4692 -0.2594 -0.3869 C 0 0 0 0 0 0 2.3483 1.0586 0.1250 O 0 0 0 0 0 0 1.1712 1.7450 -0.0928 C 0 0 0 0 0 0 0.0735 1.2097 -0.8121 C 0 0 0 0 0 0 -1.0981 1.9651 -0.9985 C 0 0 0 0 0 0 -1.1909 3.2655 -0.4688 C 0 0 0 0 0 0 -0.1040 3.8047 0.2479 C 0 0 0 0 0 0 1.0817 3.0518 0.4411 C 0 0 0 0 0 0 2.1802 3.5223 1.1311 O 0 0 0 0 0 0 2.1209 4.8229 1.6958 C 0 0 0 0 0 0 -2.4505 4.0851 -0.6746 C 0 0 0 0 0 0 -2.3630 4.9695 -1.9263 C 0 0 0 0 0 0 -3.5742 5.7513 -2.1165 N 0 0 0 0 0 0 -4.7100 5.4304 -2.8364 C 0 0 0 0 0 0 -4.9764 4.2162 -3.3850 C 0 0 0 0 0 0 -6.1356 3.9686 -4.0898 N 0 0 0 0 0 0 -6.3383 3.0687 -4.4997 H 0 0 0 0 0 0 -7.0921 4.9581 -4.2715 C 0 0 0 0 0 0 -8.1210 4.7392 -4.8969 O 0 0 0 0 0 0 -6.8238 6.1978 -3.7115 N 0 0 0 0 0 0 -7.5088 6.9246 -3.8354 H 0 0 0 0 0 0 -5.6793 6.5220 -2.9891 C 0 0 0 0 0 0 -5.5426 7.6581 -2.5353 O 0 0 0 0 0 0 1.7188 -0.9245 0.0424 H 0 0 0 0 0 0 2.3885 -0.2738 -1.4746 H 0 0 0 0 0 0 3.4496 -0.6570 -0.1246 H 0 0 0 0 0 0 0.1059 0.2171 -1.2330 H 0 0 0 0 0 0 -1.9237 1.5394 -1.5503 H 0 0 0 0 0 0 -0.1998 4.8041 0.6424 H 0 0 0 0 0 0 1.3187 4.9026 2.4306 H 0 0 0 0 0 0 3.0590 5.0337 2.2090 H 0 0 0 0 0 0 1.9875 5.5855 0.9274 H 0 0 0 0 0 0 -3.3062 3.4126 -0.7475 H 0 0 0 0 0 0 -2.6240 4.7007 0.2091 H 0 0 0 0 0 0 -1.5220 5.6580 -1.8312 H 0 0 0 0 0 0 -2.1599 4.3652 -2.8116 H 0 0 0 0 0 0 -3.5548 6.7189 -1.8113 H 0 0 0 0 0 0 -4.2748 3.4033 -3.2755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M END > ZINC04384706 > -29.8604 > 0.000125746 > 1 > ZINC04384706-888 $$$$ ZINC04391451 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.3665 2.4934 -4.6000 C 0 0 0 0 0 0 1.7731 1.0152 -4.4586 C 0 0 0 0 0 0 0.6168 -0.0047 -4.6523 C 0 0 0 0 0 0 -0.5178 0.3797 -3.7224 C 0 0 0 0 0 0 -1.1787 0.7570 -1.2976 C 0 0 0 0 0 0 -0.4924 0.6820 0.0765 C 0 0 0 0 0 0 -1.4037 1.0223 1.2109 C 0 0 0 0 0 0 -2.7352 1.3870 1.2381 C 0 0 0 0 0 0 -3.1386 1.6036 2.5508 N 0 0 0 0 0 0 -2.0583 1.3690 3.2816 C 0 0 0 0 0 0 -1.0019 1.0213 2.5417 N 0 0 0 0 0 0 -0.0893 0.8035 2.9186 H 0 0 0 0 0 0 -1.7529 0.6786 -4.1815 N 0 0 0 0 0 0 -2.0718 0.6526 -5.5673 C 0 0 0 0 0 0 -3.2115 0.9354 -5.9041 O 0 0 0 0 0 0 -1.1040 0.3196 -6.4224 N 0 0 0 0 0 0 0.1566 0.0002 -6.1301 C 0 0 0 0 0 0 0.9493 -0.2877 -7.0177 O 0 0 0 0 0 0 1.1088 -1.4256 -4.2600 C 0 0 0 0 0 0 0.0076 -2.4995 -4.1937 C 0 0 0 0 0 0 0.6052 2.7857 -3.8772 H 0 0 0 0 0 0 2.2301 3.1411 -4.4378 H 0 0 0 0 0 0 0.9918 2.7194 -5.5996 H 0 0 0 0 0 0 2.2408 0.8796 -3.4834 H 0 0 0 0 0 0 2.5678 0.8048 -5.1786 H 0 0 0 0 0 0 -2.0275 0.0712 -1.3193 H 0 0 0 0 0 0 -1.5666 1.7645 -1.4571 H 0 0 0 0 0 0 -0.0947 -0.3219 0.2350 H 0 0 0 0 0 0 0.3630 1.3594 0.0982 H 0 0 0 0 0 0 -3.4388 1.5125 0.4275 H 0 0 0 0 0 0 -2.0387 1.4514 4.3597 H 0 0 0 0 0 0 -2.4681 0.9273 -3.5164 H 0 0 0 0 0 0 -1.3463 0.3057 -7.4033 H 0 0 0 0 0 0 1.8710 -1.7554 -4.9702 H 0 0 0 0 0 0 1.6206 -1.3990 -3.2980 H 0 0 0 0 0 0 0.4332 -3.4611 -3.9005 H 0 0 0 0 0 0 -0.7669 -2.2559 -3.4669 H 0 0 0 0 0 0 -0.4706 -2.6536 -5.1624 H 0 0 0 0 0 0 -0.2537 0.4162 -2.3915 N 0 3 0 0 0 0 0.6912 0.1821 -2.1080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 13 1 0 0 0 4 39 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC04391451 > 17.3594 > 9.27353e-05 > 1 > ZINC04391451-889 $$$$ ZINC04397022 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 -1.1270 3.0969 7.1273 C 0 0 0 0 0 0 -1.1842 3.2473 5.6404 C 0 0 0 0 0 0 -1.8061 4.2237 4.8932 C 0 0 0 0 0 0 -1.5557 3.9045 3.5682 N 0 0 0 0 0 0 -0.8229 2.7734 3.5682 C 0 0 0 0 0 0 -0.5576 2.3312 4.7941 N 0 0 0 0 0 0 -0.3615 2.0889 2.3638 C 0 0 0 0 0 0 -1.0440 2.0796 1.2304 N 0 3 0 0 0 0 -0.5221 1.2110 0.0905 C 0 0 1 0 0 0 0.3649 0.6871 0.4486 H 0 0 0 0 0 0 -1.5815 0.1674 -0.3033 C 0 0 0 0 0 0 -0.1158 2.0586 -1.1150 C 0 0 0 0 0 0 1.0711 1.9105 -1.7336 C 0 0 0 0 0 0 -1.0663 2.9995 -1.4801 N 0 0 0 0 0 0 -0.6286 4.0978 -2.2417 O 0 0 0 0 0 0 -2.0965 2.7293 0.9460 O 0 5 0 0 0 0 -1.9882 4.6270 2.4826 O 0 0 0 0 0 0 -2.6032 5.4188 5.2996 C 0 0 0 0 0 0 -0.6510 3.9611 7.5902 H 0 0 0 0 0 0 -2.1273 3.0022 7.5496 H 0 0 0 0 0 0 -0.5607 2.2121 7.4188 H 0 0 0 0 0 0 0.5729 1.5603 2.4467 H 0 0 0 0 0 0 -1.2202 -0.4817 -1.1003 H 0 0 0 0 0 0 -1.8503 -0.4570 0.5483 H 0 0 0 0 0 0 -2.4951 0.6507 -0.6530 H 0 0 0 0 0 0 1.3463 2.5298 -2.5756 H 0 0 0 0 0 0 1.7894 1.1705 -1.4144 H 0 0 0 0 0 0 -1.7744 3.2244 -0.7535 H 0 0 0 0 0 0 -1.1200 4.0651 -3.0505 H 0 0 0 0 0 0 -2.1887 3.9311 1.8049 H 0 0 0 0 0 0 -2.1470 6.3319 4.9166 H 0 0 0 0 0 0 -3.6150 5.3584 4.8985 H 0 0 0 0 0 0 -2.6716 5.5018 6.3838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M CHG 2 8 1 16 -1 M END > ZINC04397022 > 9_S_8_12_11_10 > -39.5096 > 0.000131034 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC04397022-890 $$$$ ZINC04401255 3D Structure written by MMmdl. 39 39 0 0 1 0 999 V2000 -3.7822 5.1976 -1.5245 C 0 0 0 0 0 0 -3.3116 3.7551 -1.4824 C 0 0 0 0 0 0 -3.9231 2.6800 -0.9342 C 0 0 0 0 0 0 -3.2938 1.3500 -1.0107 C 0 0 0 0 0 0 -4.0449 0.2251 -1.4104 C 0 0 0 0 0 0 -3.4469 -1.0464 -1.4755 C 0 0 0 0 0 0 -2.0812 -1.2177 -1.1432 C 0 0 0 0 0 0 -1.3168 -0.0956 -0.7509 C 0 0 0 0 0 0 -1.9298 1.1806 -0.6898 C 0 0 0 0 0 0 0.0074 -0.3214 -0.4386 O 0 0 0 0 0 0 0.8482 0.7910 -0.1740 C 0 0 0 0 0 0 -1.4331 -2.4341 -1.1795 O 0 0 0 0 0 0 -2.1466 -3.5744 -1.6336 C 0 0 0 0 0 0 -5.1076 2.6671 -0.2067 N 0 0 0 0 0 0 -5.4241 3.8002 0.5669 N 0 0 0 0 0 0 -6.5299 4.5234 0.2761 C 0 0 0 0 0 0 -8.1299 4.6024 -1.0358 H 0 0 0 0 0 0 -6.8206 5.6119 1.0231 N 0 0 0 0 0 0 -7.9162 6.5315 0.9129 N 0 3 0 0 0 0 -8.7271 6.3255 0.0188 O 0 0 0 0 0 0 -7.9104 7.4289 1.7405 O 0 5 0 0 0 0 -3.4695 5.6432 -2.4702 H 0 0 0 0 0 0 -4.8642 5.2932 -1.4803 H 0 0 0 0 0 0 -3.3248 5.7760 -0.7217 H 0 0 0 0 0 0 -2.3558 3.6005 -1.9681 H 0 0 0 0 0 0 -5.0836 0.3263 -1.6884 H 0 0 0 0 0 0 -4.0559 -1.8802 -1.7893 H 0 0 0 0 0 0 -1.3619 2.0448 -0.3836 H 0 0 0 0 0 0 0.5394 1.3176 0.7296 H 0 0 0 0 0 0 1.8678 0.4392 -0.0166 H 0 0 0 0 0 0 0.8666 1.4874 -1.0134 H 0 0 0 0 0 0 -1.4823 -4.4386 -1.6267 H 0 0 0 0 0 0 -2.9902 -3.8033 -0.9813 H 0 0 0 0 0 0 -2.5028 -3.4419 -2.6561 H 0 0 0 0 0 0 -5.3058 1.8005 0.2859 H 0 0 0 0 0 0 -4.7689 4.0820 1.2889 H 0 0 0 0 0 0 -6.2313 5.8946 1.7903 H 0 0 0 0 0 0 -7.2851 4.1079 -0.7579 N 0 3 0 0 0 0 -6.9466 3.3399 -1.3265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 18 1 0 0 0 16 38 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 38 39 1 0 0 0 M CHG 3 19 1 21 -1 38 1 M END > ZINC04401255 > 20.6245 > 3.5616e-05 > 1 > ZINC04401255-891 $$$$ ZINC04405070 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.8740 8.3172 -1.8357 C 0 0 0 0 0 0 -5.5005 8.3628 -1.9209 C 0 0 0 0 0 0 -5.0361 8.7496 -0.6688 N 0 0 0 0 0 0 -6.1328 8.9233 0.0843 C 0 0 0 0 0 0 -7.2670 8.6673 -0.5479 N 0 0 0 0 0 0 -3.6556 8.9229 -0.2665 C 0 0 0 0 0 0 -3.0076 7.5707 0.0753 C 0 0 0 0 0 0 -1.5381 7.7024 0.5000 C 0 0 0 0 0 0 -0.0227 5.7726 0.1909 C 0 0 0 0 0 0 0.5833 4.4530 0.6414 C 0 0 1 0 0 0 1.2386 3.7296 -0.5581 C 0 0 0 0 0 0 1.8933 4.3888 -1.3628 O 0 0 0 0 0 0 1.0949 2.4063 -0.7047 N 0 0 0 0 0 0 0.3117 1.6096 0.0420 C 0 0 0 0 0 0 0.2539 0.4073 -0.1596 O 0 0 0 0 0 0 -0.4368 2.1924 0.9939 N 0 0 0 0 0 0 -0.4368 3.4949 1.3020 C 0 0 0 0 0 0 -1.2348 3.9629 2.1185 O 0 0 0 0 0 0 -7.6030 8.0629 -2.5928 H 0 0 0 0 0 0 -4.8506 8.1598 -2.7591 H 0 0 0 0 0 0 -6.1027 9.2313 1.1198 H 0 0 0 0 0 0 -3.6258 9.5978 0.5909 H 0 0 0 0 0 0 -3.1230 9.4193 -1.0792 H 0 0 0 0 0 0 -3.0838 6.9106 -0.7905 H 0 0 0 0 0 0 -3.5827 7.0960 0.8725 H 0 0 0 0 0 0 -1.4421 8.3442 1.3780 H 0 0 0 0 0 0 -0.9429 8.1483 -0.2997 H 0 0 0 0 0 0 1.3760 4.6644 1.3603 H 0 0 0 0 0 0 0.3595 6.2284 -0.7208 H 0 0 0 0 0 0 1.6022 1.9567 -1.4551 H 0 0 0 0 0 0 -1.0627 1.5812 1.5010 H 0 0 0 0 0 0 -0.9455 6.3984 0.8593 N 0 3 0 0 0 0 -1.3368 5.9220 1.6828 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 32 1 0 0 0 9 29 1 0 0 0 9 10 1 0 0 0 9 32 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC04405070 > -27.7271 > 8.47899e-05 > 1 > 10_ANR_9_11_17_28 > 10_ANR_9_11_17_28 > ZINC04405070-892 $$$$ ZINC04405070 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.0916 9.7534 -1.2859 C 0 0 0 0 0 0 -4.9093 9.0941 -1.5350 C 0 0 0 0 0 0 -3.9286 9.7395 -0.7915 N 0 0 0 0 0 0 -4.5597 10.7336 -0.1503 C 0 0 0 0 0 0 -5.8600 10.8032 -0.4015 N 0 0 0 0 0 0 -2.5181 9.4100 -0.7339 C 0 0 0 0 0 0 -2.2685 8.1154 0.0543 C 0 0 0 0 0 0 -0.7767 7.7518 0.1289 C 0 0 0 0 0 0 -0.5901 6.5588 0.9285 N 0 0 0 0 0 0 -0.5249 5.4376 0.3284 C 0 0 0 0 0 0 -0.3417 4.1065 1.0448 C 0 0 1 0 0 0 0.9632 3.4255 0.5699 C 0 0 0 0 0 0 2.0458 3.9931 0.7081 O 0 0 0 0 0 0 0.9297 2.2048 0.0159 N 0 0 0 0 0 0 -0.1660 1.4618 -0.1939 C 0 0 0 0 0 0 -0.0920 0.3539 -0.7085 O 0 0 0 0 0 0 -1.3464 1.9796 0.1739 N 0 0 0 0 0 0 -1.5413 3.1780 0.7430 C 0 0 0 0 0 0 -2.6848 3.5268 1.0324 O 0 0 0 0 0 0 -7.0818 9.5565 -1.6719 H 0 0 0 0 0 0 -4.6987 8.2407 -2.1620 H 0 0 0 0 0 0 -4.0570 11.4221 0.5139 H 0 0 0 0 0 0 -1.9814 10.2425 -0.2764 H 0 0 0 0 0 0 -2.1470 9.3160 -1.7550 H 0 0 0 0 0 0 -2.8263 7.2971 -0.4031 H 0 0 0 0 0 0 -2.6653 8.2266 1.0649 H 0 0 0 0 0 0 -0.2233 8.5720 0.5889 H 0 0 0 0 0 0 -0.3631 7.6468 -0.8778 H 0 0 0 0 0 0 -0.2842 4.2746 2.1205 H 0 0 0 0 0 0 -0.6034 5.3532 -0.7599 H 0 0 0 0 0 0 1.8126 1.8050 -0.2631 H 0 0 0 0 0 0 -2.1641 1.4117 0.0126 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 30 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 M END > ZINC04405070 > -37.6432 > 0.000115424 > 1 > 11_ANR_10_12_18_29 > 11_ANR_10_12_18_29 > ZINC04405070-893 $$$$ ZINC04411666 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.0104 1.6470 -1.1337 C 0 0 0 0 0 0 -0.0482 1.3081 0.0082 C 0 0 0 0 0 0 -0.7359 1.4496 1.2435 O 0 0 0 0 0 0 -0.0097 1.1785 2.3438 C 0 0 0 0 0 0 1.2742 0.8044 2.4369 N 0 0 0 0 0 0 1.5297 0.6562 3.7813 N 0 0 0 0 0 0 0.3802 0.9480 4.3894 C 0 0 0 0 0 0 -0.6248 1.2949 3.5501 O 0 0 0 0 0 0 0.0480 0.9932 5.7288 N 0 0 0 0 0 0 1.0241 0.3309 6.9746 S 0 0 0 0 0 0 0.4310 0.8479 8.2166 O 0 0 0 0 0 0 1.0896 -1.1134 6.7093 O 0 0 0 0 0 0 2.6352 1.0816 6.7387 C 0 0 0 0 0 0 3.6863 0.3380 6.1682 C 0 0 0 0 0 0 4.9458 0.9415 5.9815 C 0 0 0 0 0 0 5.1491 2.2818 6.3701 C 0 0 0 0 0 0 4.0947 3.0205 6.9458 C 0 0 0 0 0 0 2.8338 2.4192 7.1304 C 0 0 0 0 0 0 6.3456 2.8536 6.1933 N 0 0 0 0 0 0 -0.5170 1.5493 -2.1009 H 0 0 0 0 0 0 -1.8731 0.9804 -1.1296 H 0 0 0 0 0 0 -1.3765 2.6703 -1.0468 H 0 0 0 0 0 0 0.3177 0.2861 -0.1076 H 0 0 0 0 0 0 0.8146 1.9761 -0.0246 H 0 0 0 0 0 0 -0.9128 1.1666 5.9621 H 0 0 0 0 0 0 3.5176 -0.6857 5.8670 H 0 0 0 0 0 0 5.7455 0.3668 5.5376 H 0 0 0 0 0 0 4.2421 4.0464 7.2504 H 0 0 0 0 0 0 2.0190 2.9723 7.5738 H 0 0 0 0 0 0 6.5093 3.8255 6.4132 H 0 0 0 0 0 0 7.1006 2.3673 5.7310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04411666 > -44.7275 > 0.000124489 > 1 > ZINC04411666-894 $$$$ ZINC04421524 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.7255 3.0247 0.2455 C 0 0 0 0 0 0 2.4957 3.7796 0.0159 N 0 0 0 0 0 0 2.7002 5.2120 -0.1890 C 0 0 0 0 0 0 1.2665 3.2014 -0.0027 C 0 0 0 0 0 0 1.1247 1.7974 -0.1093 C 0 0 0 0 0 0 -0.1492 1.1964 -0.1297 C 0 0 0 0 0 0 -1.3152 1.9841 -0.0427 C 0 0 0 0 0 0 -1.1828 3.3859 0.0646 C 0 0 0 0 0 0 0.0916 3.9852 0.0837 C 0 0 0 0 0 0 -2.6329 1.3292 -0.0660 C 0 0 0 0 0 0 -3.7298 1.9963 0.0091 N 0 0 0 0 0 0 -4.8637 1.3057 -0.0209 N 0 0 0 0 0 0 -4.8627 0.2940 -0.0996 H 0 0 0 0 0 0 -6.1219 1.8746 0.0499 C 0 0 0 0 0 0 -7.2132 0.8075 -0.0101 C 0 0 0 0 0 0 -8.4750 1.2650 0.0521 N 0 0 0 0 0 0 -9.2194 0.5921 0.0154 H 0 0 0 0 0 0 -8.8233 2.5587 0.1600 C 0 0 0 0 0 0 -9.9907 2.9219 0.2128 O 0 0 0 0 0 0 -7.7858 3.4270 0.2056 N 0 0 0 0 0 0 -8.0079 4.4099 0.2867 H 0 0 0 0 0 0 -6.4241 3.1408 0.1547 N 0 0 0 0 0 0 -6.9311 -0.3903 -0.1091 O 0 0 0 0 0 0 4.0134 2.4812 -0.6552 H 0 0 0 0 0 0 4.5568 3.6720 0.5276 H 0 0 0 0 0 0 3.5942 2.3059 1.0555 H 0 0 0 0 0 0 2.4394 5.7674 0.7127 H 0 0 0 0 0 0 3.7352 5.4466 -0.4410 H 0 0 0 0 0 0 2.0828 5.5786 -1.0103 H 0 0 0 0 0 0 1.9900 1.1578 -0.1883 H 0 0 0 0 0 0 -0.2203 0.1220 -0.2150 H 0 0 0 0 0 0 -2.0595 4.0143 0.1353 H 0 0 0 0 0 0 0.1446 5.0589 0.1768 H 0 0 0 0 0 0 -2.6545 0.2412 -0.1504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 23 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC04421524 > 6.9127 > 0.000137087 > 1 > ZINC04421524-895 $$$$ ZINC04439775 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.4255 2.6174 4.0360 C 0 0 0 0 0 0 -2.0834 3.3110 3.8573 C 0 0 0 0 0 0 -1.2698 3.1178 2.7821 C 0 0 0 0 0 0 0.0142 3.8410 2.7127 C 0 0 0 0 0 0 0.8771 3.7312 1.8474 O 0 0 0 0 0 0 0.2625 4.7014 3.7777 N 0 0 0 0 0 0 1.1285 5.2153 3.7551 H 0 0 0 0 0 0 -0.5746 4.9039 4.8608 C 0 0 0 0 0 0 -0.2907 5.6779 5.7649 O 0 0 0 0 0 0 -1.7553 4.1772 4.8783 N 0 0 0 0 0 0 -2.3571 4.3363 5.6730 H 0 0 0 0 0 0 -1.7068 2.2232 1.7903 N 0 0 0 0 0 0 -1.3352 2.3275 0.1170 S 0 0 0 0 0 0 -1.3073 3.7520 -0.2442 O 0 0 0 0 0 0 -2.2843 1.4205 -0.5419 O 0 0 0 0 0 0 0.3009 1.6167 -0.0537 C 0 0 0 0 0 0 1.2425 2.2294 -0.8974 C 0 0 0 0 0 0 2.5317 1.6777 -1.0145 C 0 0 0 0 0 0 2.8830 0.5106 -0.2880 C 0 0 0 0 0 0 1.9277 -0.1021 0.5595 C 0 0 0 0 0 0 0.6323 0.4596 0.6726 C 0 0 0 0 0 0 2.3274 -1.2344 1.2394 O 0 0 0 0 0 0 1.3979 -1.8710 2.1028 C 0 0 0 0 0 0 4.1267 -0.0817 -0.3555 O 0 0 0 0 0 0 5.1218 0.5216 -1.1684 C 0 0 0 0 0 0 -3.2952 1.5347 4.0548 H 0 0 0 0 0 0 -3.9163 2.9074 4.9657 H 0 0 0 0 0 0 -4.0971 2.8720 3.2150 H 0 0 0 0 0 0 -2.6571 1.8958 1.9338 H 0 0 0 0 0 0 0.9722 3.1257 -1.4366 H 0 0 0 0 0 0 3.2345 2.1736 -1.6653 H 0 0 0 0 0 0 -0.1266 0.0272 1.3040 H 0 0 0 0 0 0 1.0818 -1.2065 2.9080 H 0 0 0 0 0 0 0.5218 -2.2225 1.5562 H 0 0 0 0 0 0 1.8708 -2.7401 2.5599 H 0 0 0 0 0 0 4.8231 0.5396 -2.2173 H 0 0 0 0 0 0 5.3468 1.5362 -0.8370 H 0 0 0 0 0 0 6.0418 -0.0586 -1.0986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC04439775 > -73.0357 > 6.53865e-05 > 1 > ZINC04439775-896 $$$$ ZINC04457692 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.1520 1.3606 0.1533 C 0 0 0 0 0 0 1.0447 2.0831 0.3290 C 0 0 0 0 0 0 1.0213 3.4816 0.5316 C 0 0 0 0 0 0 -0.2289 4.1401 0.5540 C 0 0 0 0 0 0 -1.4256 3.4183 0.3801 C 0 0 0 0 0 0 -1.3980 2.0208 0.1774 C 0 0 0 0 0 0 -2.6332 1.2432 -0.0098 C 0 0 0 0 0 0 -3.7916 1.7961 -0.0048 N 0 0 0 0 0 0 -4.8401 0.9980 -0.1841 N 0 0 0 0 0 0 -6.1285 1.3737 -0.2167 C 0 0 0 0 0 0 -6.5626 2.6304 -0.0704 N 0 5 0 0 0 0 -7.8942 2.4834 -0.1793 N 0 0 0 0 0 0 -8.1984 1.1880 -0.3802 N 0 0 0 0 0 0 -7.0748 0.4533 -0.4080 N 0 0 0 0 0 0 2.1721 4.1764 0.6960 N 0 0 0 0 0 0 3.3384 3.6729 1.4236 C 0 0 0 0 0 0 4.6338 3.8962 0.6216 C 0 0 0 0 0 0 4.7731 5.2785 0.3080 O 0 0 0 0 0 0 3.6874 5.7411 -0.4905 C 0 0 0 0 0 0 2.3522 5.5624 0.2597 C 0 0 0 0 0 0 -0.1083 0.2935 -0.0062 H 0 0 0 0 0 0 1.9802 1.5483 0.2823 H 0 0 0 0 0 0 -0.2931 5.2041 0.7220 H 0 0 0 0 0 0 -2.3717 3.9425 0.4055 H 0 0 0 0 0 0 -2.5397 0.1659 -0.1563 H 0 0 0 0 0 0 -4.7545 0.0067 -0.3175 H 0 0 0 0 0 0 3.4050 4.2074 2.3721 H 0 0 0 0 0 0 3.2360 2.6199 1.6832 H 0 0 0 0 0 0 4.6318 3.2993 -0.2919 H 0 0 0 0 0 0 5.4963 3.5782 1.2074 H 0 0 0 0 0 0 3.6682 5.2033 -1.4399 H 0 0 0 0 0 0 3.8447 6.7934 -0.7275 H 0 0 0 0 0 0 1.5395 5.8744 -0.3972 H 0 0 0 0 0 0 2.3234 6.2155 1.1327 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 11 -1 M END > ZINC04457692 > 16.9568 > 0.0001316 > 1 > ZINC04457692-897 $$$$ ZINC04461564 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.7789 2.6426 -1.5966 C 0 0 0 0 0 0 -3.5543 1.1387 -1.4463 C 0 0 0 0 0 0 -2.1592 0.9144 -1.3580 O 0 0 0 0 0 0 -1.8832 -0.4732 -1.1830 N 0 0 0 0 0 0 -1.0814 -0.8864 -0.1223 C 0 0 0 0 0 0 -1.1587 -2.0250 0.4939 N 0 0 0 0 0 0 -2.1559 -2.9084 0.0793 C 0 0 0 0 0 0 -3.3968 -2.9332 0.7491 C 0 0 0 0 0 0 -4.4150 -3.8078 0.3239 C 0 0 0 0 0 0 -4.1970 -4.6693 -0.7705 C 0 0 0 0 0 0 -2.9515 -4.6580 -1.4310 C 0 0 0 0 0 0 -1.9333 -3.7837 -1.0054 C 0 0 0 0 0 0 -5.2890 -5.6166 -1.2225 C 0 0 0 0 0 0 -0.0065 0.0433 0.3270 C 0 0 0 0 0 0 1.3687 -0.3299 0.4681 C 0 0 0 0 0 0 2.0762 0.6729 0.9159 N 0 0 0 0 0 0 1.1469 1.7090 1.0902 O 0 0 0 0 0 0 -0.1435 1.2849 0.7327 N 0 0 0 0 0 0 1.9726 -1.5680 0.1993 N 0 0 0 0 0 0 -4.8410 2.8775 -1.6647 H 0 0 0 0 0 0 -3.3688 3.1833 -0.7429 H 0 0 0 0 0 0 -3.2916 3.0219 -2.4951 H 0 0 0 0 0 0 -3.9761 0.6119 -2.3041 H 0 0 0 0 0 0 -4.0568 0.7785 -0.5462 H 0 0 0 0 0 0 -2.7093 -1.0088 -1.4058 H 0 0 0 0 0 0 -3.5701 -2.2809 1.5934 H 0 0 0 0 0 0 -5.3603 -3.8188 0.8474 H 0 0 0 0 0 0 -2.7687 -5.3240 -2.2621 H 0 0 0 0 0 0 -0.9807 -3.7863 -1.5161 H 0 0 0 0 0 0 -5.2019 -6.5678 -0.6967 H 0 0 0 0 0 0 -6.2761 -5.2008 -1.0184 H 0 0 0 0 0 0 -5.2203 -5.8090 -2.2936 H 0 0 0 0 0 0 1.3625 -2.3739 0.1936 H 0 0 0 0 0 0 2.8914 -1.7162 0.5867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04461564 > 33.0612 > 0.000114994 > 1 > ZINC04461564-898 $$$$ ZINC04461568 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.5348 -5.6792 1.0156 C 0 0 0 0 0 0 -0.7226 -4.5689 0.3509 C 0 0 0 0 0 0 -1.6066 -3.4994 0.0742 O 0 0 0 0 0 0 -0.9215 -2.4101 -0.5446 N 0 0 0 0 0 0 -1.1668 -1.1128 -0.0938 C 0 0 0 0 0 0 -2.2787 -0.5540 0.2760 N 0 0 0 0 0 0 -3.4628 -1.2952 0.2514 C 0 0 0 0 0 0 -3.9012 -1.9264 1.4354 C 0 0 0 0 0 0 -5.0970 -2.6684 1.4506 C 0 0 0 0 0 0 -5.8724 -2.7739 0.2815 C 0 0 0 0 0 0 -5.4543 -2.1307 -0.8987 C 0 0 0 0 0 0 -4.2568 -1.3844 -0.9201 C 0 0 0 0 0 0 -3.8402 -0.6850 -2.2018 C 0 0 0 0 0 0 0.0233 -0.2196 -0.1232 C 0 0 0 0 0 0 1.3432 -0.6344 0.2420 C 0 0 0 0 0 0 2.2018 0.3299 0.0538 N 0 0 0 0 0 0 1.4265 1.4034 -0.4097 O 0 0 0 0 0 0 0.0746 1.0339 -0.5094 N 0 0 0 0 0 0 1.7631 -1.8867 0.7219 N 0 0 0 0 0 0 -0.9080 -6.5382 1.2551 H 0 0 0 0 0 0 -1.9926 -5.3264 1.9402 H 0 0 0 0 0 0 -2.3363 -6.0196 0.3592 H 0 0 0 0 0 0 -0.2701 -4.9405 -0.5703 H 0 0 0 0 0 0 0.0784 -4.2485 1.0184 H 0 0 0 0 0 0 0.0323 -2.6961 -0.7289 H 0 0 0 0 0 0 -3.3105 -1.8490 2.3356 H 0 0 0 0 0 0 -5.4177 -3.1550 2.3594 H 0 0 0 0 0 0 -6.7905 -3.3427 0.2908 H 0 0 0 0 0 0 -6.0612 -2.2104 -1.7884 H 0 0 0 0 0 0 -2.9724 -1.1821 -2.6345 H 0 0 0 0 0 0 -4.6421 -0.6919 -2.9397 H 0 0 0 0 0 0 -3.5785 0.3542 -2.0004 H 0 0 0 0 0 0 1.1442 -2.2906 1.4123 H 0 0 0 0 0 0 2.7248 -1.8739 1.0352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04461568 > 32.7072 > 5.37098e-05 > 1 > ZINC04461568-899 $$$$ ZINC04461571 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.7611 7.5599 2.9468 C 0 0 0 0 0 0 -2.9296 6.5161 4.0497 C 0 0 0 0 0 0 -1.9443 5.5211 3.8507 O 0 0 0 0 0 0 -2.0639 4.4828 4.8233 N 0 0 0 0 0 0 -2.2768 3.1653 4.4179 C 0 0 0 0 0 0 -1.9361 2.5490 3.3268 N 0 0 0 0 0 0 -1.2866 3.2514 2.3112 C 0 0 0 0 0 0 0.1231 3.3091 2.2984 C 0 0 0 0 0 0 0.7974 3.9979 1.2743 C 0 0 0 0 0 0 0.0626 4.6256 0.2527 C 0 0 0 0 0 0 -1.3441 4.5620 0.2530 C 0 0 0 0 0 0 -2.0358 3.8708 1.2800 C 0 0 0 0 0 0 -3.4121 3.7692 1.3421 O 0 0 0 0 0 0 -4.1798 4.3975 0.3284 C 0 0 0 0 0 0 -2.9787 2.3585 5.4540 C 0 0 0 0 0 0 -2.8206 0.9512 5.6839 C 0 0 0 0 0 0 -3.5731 0.5638 6.6796 N 0 0 0 0 0 0 -4.2243 1.7296 7.1089 O 0 0 0 0 0 0 -3.8319 2.8330 6.3338 N 0 0 0 0 0 0 -2.0019 0.0350 5.0095 N 0 0 0 0 0 0 -1.7718 8.0158 2.9902 H 0 0 0 0 0 0 -2.8724 7.1028 1.9632 H 0 0 0 0 0 0 -3.5034 8.3527 3.0370 H 0 0 0 0 0 0 -3.9280 6.0778 3.9929 H 0 0 0 0 0 0 -2.8165 6.9839 5.0291 H 0 0 0 0 0 0 -2.5908 4.8299 5.6122 H 0 0 0 0 0 0 0.6896 2.8282 3.0819 H 0 0 0 0 0 0 1.8764 4.0443 1.2747 H 0 0 0 0 0 0 0.5783 5.1563 -0.5340 H 0 0 0 0 0 0 -1.8705 5.0543 -0.5489 H 0 0 0 0 0 0 -5.2385 4.2288 0.5243 H 0 0 0 0 0 0 -3.9564 3.9825 -0.6552 H 0 0 0 0 0 0 -4.0151 5.4756 0.3142 H 0 0 0 0 0 0 -1.6553 0.3252 4.1024 H 0 0 0 0 0 0 -2.2000 -0.9469 5.1191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04461571 > 35.6649 > 0.000103981 > 1 > ZINC04461571-900 $$$$ ZINC04464367 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2962 1.9514 -0.0079 C 0 0 0 0 0 0 0.0866 1.0245 -0.2249 C 0 0 0 0 0 0 0.1608 -0.2017 0.6743 C 0 0 0 0 0 0 -0.7876 -0.5321 1.5695 C 0 0 0 0 0 0 -1.9644 0.1580 1.7925 N 0 0 0 0 0 0 -2.7964 -0.1450 2.8607 N 0 0 0 0 0 0 -3.6479 0.7726 3.3391 C 0 0 0 0 0 0 -3.7505 1.8882 2.8297 O 0 0 0 0 0 0 -4.5212 0.3910 4.5360 C 0 0 0 0 0 0 -3.7452 0.4401 5.8279 C 0 0 0 0 0 0 -2.7460 -0.6349 6.1442 C 0 0 0 0 0 0 -2.5425 -1.5767 5.3755 O 0 0 0 0 0 0 -2.0918 -0.5108 7.3173 N 0 0 0 0 0 0 -1.4140 -1.2156 7.5497 H 0 0 0 0 0 0 -2.2697 0.4809 8.2131 C 0 0 0 0 0 0 -1.6461 0.5399 9.2639 O 0 0 0 0 0 0 -3.1948 1.4020 7.8595 N 0 0 0 0 0 0 -3.3732 2.1740 8.4881 H 0 0 0 0 0 0 -3.9304 1.3945 6.6884 N 0 0 0 0 0 0 1.4303 -1.0267 0.5129 C 0 0 0 0 0 0 2.6540 -0.1456 0.3128 C 0 0 0 0 0 0 2.5987 1.1790 0.0892 C 0 0 0 0 0 0 1.3630 2.6706 -0.8247 H 0 0 0 0 0 0 1.1722 2.5246 0.9117 H 0 0 0 0 0 0 0.0797 0.6728 -1.2573 H 0 0 0 0 0 0 -0.8400 1.5809 -0.0873 H 0 0 0 0 0 0 -0.6766 -1.4160 2.1829 H 0 0 0 0 0 0 -2.1073 1.0773 1.3849 H 0 0 0 0 0 0 -2.6655 -1.0532 3.2940 H 0 0 0 0 0 0 -5.3675 1.0771 4.5795 H 0 0 0 0 0 0 -4.9389 -0.6040 4.3815 H 0 0 0 0 0 0 1.5808 -1.6647 1.3844 H 0 0 0 0 0 0 1.3259 -1.6784 -0.3549 H 0 0 0 0 0 0 3.6144 -0.6386 0.3587 H 0 0 0 0 0 0 3.5122 1.7462 -0.0198 H 0 0 0 0 0 0 1 22 1 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC04464367 > -27.227 > 0.000115966 > 1 > ZINC04464367-901 $$$$ ZINC04464419 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -3.5953 1.3841 -0.0399 C 0 0 0 0 0 0 -4.7326 0.6011 -0.3088 C 0 0 0 0 0 0 -4.6178 -0.8045 -0.3073 C 0 0 0 0 0 0 -3.4303 -1.4168 -0.0878 N 0 0 0 0 0 0 -2.3487 -0.6633 0.1831 C 0 0 0 0 0 0 -2.3641 0.7450 0.1965 C 0 0 0 0 0 0 -1.1414 1.5530 0.5135 C 0 0 0 0 0 0 -1.2378 2.6409 1.0764 O 0 0 0 0 0 0 0.0310 1.0631 0.0890 N 0 0 0 0 0 0 1.3036 1.7444 0.2896 C 0 0 0 0 0 0 2.4658 0.9296 -0.2968 C 0 0 0 0 0 0 3.8230 1.6176 -0.1004 C 0 0 0 0 0 0 4.8325 0.8099 -0.6675 O 0 0 0 0 0 0 -5.8180 -1.6296 -0.6245 C 0 0 0 0 0 0 -6.2745 -2.6775 -0.0557 N 0 0 0 0 0 0 -5.5357 -2.9788 1.1321 O 0 0 0 0 0 0 -3.6691 2.4624 -0.0203 H 0 0 0 0 0 0 -5.6852 1.0754 -0.4952 H 0 0 0 0 0 0 -1.4385 -1.2113 0.3788 H 0 0 0 0 0 0 0.0417 0.1906 -0.4152 H 0 0 0 0 0 0 1.2602 2.7299 -0.1782 H 0 0 0 0 0 0 1.4585 1.9071 1.3580 H 0 0 0 0 0 0 2.4941 -0.0569 0.1687 H 0 0 0 0 0 0 2.2983 0.7661 -1.3625 H 0 0 0 0 0 0 3.8311 2.5985 -0.5783 H 0 0 0 0 0 0 4.0298 1.7666 0.9606 H 0 0 0 0 0 0 5.6727 1.2285 -0.5447 H 0 0 0 0 0 0 -6.3784 -1.2548 -1.4848 H 0 0 0 0 0 0 -5.8404 -3.8485 1.3483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 29 1 0 0 0 M END > ZINC04464419 > 11.6267 > 0.000115981 > 1 > ZINC04464419-902 $$$$ ZINC04464467 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4299 1.3051 1.5076 C 0 0 0 0 0 0 -1.5504 1.3148 3.0040 C 0 0 0 0 0 0 -2.5519 1.9292 3.8135 C 0 0 0 0 0 0 -2.1771 1.5983 5.0891 C 0 0 0 0 0 0 -1.0164 0.8641 5.0031 N 0 0 0 0 0 0 -0.6299 0.6940 3.7248 N 0 0 0 0 0 0 -0.2267 0.2824 6.0654 C 0 0 0 0 0 0 -3.7329 2.6871 3.3650 C 0 0 0 0 0 0 -4.2219 3.7268 3.9484 N 0 0 0 0 0 0 -3.5227 4.3052 4.9536 N 0 0 0 0 0 0 -4.0245 5.2128 5.8090 C 0 0 0 0 0 0 -5.1790 5.6328 5.7378 O 0 0 0 0 0 0 -3.1011 5.7569 6.9053 C 0 0 0 0 0 0 -2.0878 4.8042 7.3263 N 0 0 2 0 0 0 -0.8323 4.8027 6.8292 N 0 0 0 0 0 0 -0.3376 3.7784 7.4926 C 0 0 0 0 0 0 -1.2208 3.1494 8.3101 N 0 0 0 0 0 0 -2.3310 3.8065 8.2039 N 0 0 0 0 0 0 0.9738 3.3424 7.3513 N 0 0 0 0 0 0 -2.2085 0.6887 1.0588 H 0 0 0 0 0 0 -1.5218 2.3119 1.1007 H 0 0 0 0 0 0 -0.4669 0.9070 1.1859 H 0 0 0 0 0 0 -2.6410 1.8112 6.0421 H 0 0 0 0 0 0 0.7878 0.6794 6.0268 H 0 0 0 0 0 0 -0.1917 -0.8006 5.9463 H 0 0 0 0 0 0 -0.6651 0.5206 7.0348 H 0 0 0 0 0 0 -4.2327 2.3292 2.4642 H 0 0 0 0 0 0 -2.5639 3.9944 5.0361 H 0 0 0 0 0 0 -2.6144 6.6631 6.5449 H 0 0 0 0 0 0 -3.6986 6.0355 7.7738 H 0 0 0 0 0 0 1.6246 3.9582 6.8899 H 0 0 0 0 0 0 1.3305 2.7123 8.0524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC04464467 > -34.4539 > 7.7987e-05 > 1 > 14_R_18_15_13 > 14_R_18_15_13 > ZINC04464467-903 $$$$ ZINC04465015 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 3.1172 6.5320 0.5634 C 0 0 0 0 0 0 1.8897 5.7687 0.2255 N 0 3 0 0 0 0 1.8848 4.4601 0.5770 C 0 0 0 0 0 0 0.8061 3.6103 0.2586 C 0 0 0 0 0 0 -0.2980 4.1506 -0.4349 C 0 0 0 0 0 0 -0.2804 5.5135 -0.7895 C 0 0 0 0 0 0 0.8267 6.3244 -0.4393 C 0 0 0 0 0 0 0.7811 7.7618 -0.7923 C 0 0 0 0 0 0 0.8271 8.7399 0.0139 N 0 0 0 0 0 0 0.8425 8.2629 1.3630 O 0 0 0 0 0 0 0.8497 2.1819 0.7112 C 0 0 0 0 0 0 1.5878 1.8609 1.6366 O 0 0 0 0 0 0 0.1181 1.3138 0.0139 N 0 0 0 0 0 0 0.0613 -0.1209 0.2376 C 0 0 0 0 0 0 -1.2353 -0.6662 -0.3823 C 0 0 0 0 0 0 -1.5193 0.0257 -1.5920 O 0 0 0 0 0 0 3.3178 7.2900 -0.1929 H 0 0 0 0 0 0 2.9822 6.9910 1.5425 H 0 0 0 0 0 0 3.9721 5.8557 0.5945 H 0 0 0 0 0 0 2.7505 4.1014 1.1171 H 0 0 0 0 0 0 -1.1595 3.5404 -0.6795 H 0 0 0 0 0 0 -1.1337 5.9412 -1.3037 H 0 0 0 0 0 0 0.6939 7.9729 -1.8619 H 0 0 0 0 0 0 0.6365 9.0527 1.8570 H 0 0 0 0 0 0 -0.4482 1.6074 -0.7719 H 0 0 0 0 0 0 0.9278 -0.5753 -0.2453 H 0 0 0 0 0 0 0.1180 -0.3696 1.2994 H 0 0 0 0 0 0 -1.1486 -1.7386 -0.5670 H 0 0 0 0 0 0 -2.0717 -0.5269 0.3050 H 0 0 0 0 0 0 -2.2221 -0.4289 -2.0389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 M CHG 1 2 1 M END > ZINC04465015 > -13.5202 > 0.000124991 > 1 > ZINC04465015-904 $$$$ ZINC04465859 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -2.8310 -4.5353 -1.0788 C 0 0 0 0 0 0 -3.5155 -3.1588 -1.0272 C 0 0 0 0 0 0 -3.1466 -2.3054 0.2107 C 0 0 2 0 0 0 -3.5449 -0.8447 0.0163 C 0 0 0 0 0 0 -4.7069 -0.4689 -0.1459 O 0 0 0 0 0 0 -2.4360 -0.0938 0.0039 N 0 0 0 0 0 0 -1.3365 -0.8484 0.2099 C 0 0 0 0 0 0 -0.1715 -0.4651 0.2755 O 0 0 0 0 0 0 -1.7117 -2.1253 0.3201 N 0 0 0 0 0 0 -2.4611 1.2796 -0.0183 N 0 0 0 0 0 0 -1.9527 1.9679 -0.9904 C 0 0 0 0 0 0 -1.4371 1.4492 -2.2762 C 0 0 0 0 0 0 -2.1416 0.4641 -3.0091 C 0 0 0 0 0 0 -1.6387 -0.0222 -4.2327 C 0 0 0 0 0 0 -0.4301 0.4815 -4.7503 C 0 0 0 0 0 0 0.2629 1.4830 -4.0449 C 0 0 0 0 0 0 -0.2400 1.9687 -2.8255 C 0 0 0 0 0 0 0.4929 2.9496 -2.2279 O 0 0 0 0 0 0 1.4306 2.0120 -4.5212 O 0 0 0 0 0 0 -3.7334 -2.8711 1.5192 C 0 0 0 0 0 0 -3.1506 -5.0889 -1.9619 H 0 0 0 0 0 0 -1.7457 -4.4453 -1.1276 H 0 0 0 0 0 0 -3.0812 -5.1407 -0.2077 H 0 0 0 0 0 0 -4.5979 -3.2968 -1.0565 H 0 0 0 0 0 0 -3.2684 -2.6156 -1.9415 H 0 0 0 0 0 0 -1.0588 -2.8751 0.4776 H 0 0 0 0 0 0 -1.8853 3.0474 -0.8515 H 0 0 0 0 0 0 -3.0843 0.0858 -2.6421 H 0 0 0 0 0 0 -2.1867 -0.7773 -4.7778 H 0 0 0 0 0 0 -0.0543 0.1028 -5.6894 H 0 0 0 0 0 0 1.2509 3.0702 -2.7893 H 0 0 0 0 0 0 1.7150 1.6216 -5.3339 H 0 0 0 0 0 0 -4.8108 -3.0188 1.4315 H 0 0 0 0 0 0 -3.2884 -3.8308 1.7807 H 0 0 0 0 0 0 -3.5691 -2.1956 2.3604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC04465859 > 3_R_9_4_2_20 > 26.8766 > 5.28616e-05 > 1 > 3_R_9_4_2_20 > 3_R_9_4_2_20 > ZINC04465859-905 $$$$ ZINC04465864 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.7095 -2.3499 0.7082 C 0 0 0 0 0 0 1.9392 -1.1845 1.3520 C 0 0 0 0 0 0 1.9968 0.1393 0.5527 C 0 0 2 0 0 0 0.9406 1.1308 1.0332 C 0 0 0 0 0 0 0.8939 1.5904 2.1758 O 0 0 0 0 0 0 0.1168 1.4065 0.0099 N 0 0 0 0 0 0 0.4436 0.6966 -1.0822 C 0 0 0 0 0 0 -0.1253 0.7379 -2.1710 O 0 0 0 0 0 0 1.5229 -0.0395 -0.8080 N 0 0 0 0 0 0 -0.9984 2.2068 0.0806 N 0 0 0 0 0 0 -0.8973 3.4958 0.1313 C 0 0 0 0 0 0 0.3650 4.2620 0.0510 C 0 0 0 0 0 0 0.8388 4.9758 1.1792 C 0 0 0 0 0 0 2.0597 5.6653 1.0629 C 0 0 0 0 0 0 2.8002 5.6900 -0.0592 N 0 0 0 0 0 0 2.3404 5.0310 -1.1367 C 0 0 0 0 0 0 1.1363 4.2968 -1.1423 C 0 0 0 0 0 0 0.7585 3.6558 -2.2960 O 0 0 0 0 0 0 3.2081 5.1091 -2.3759 C 0 0 0 0 0 0 0.1054 4.9879 2.5137 C 0 0 0 0 0 0 -1.1349 5.6615 2.4468 O 0 0 0 0 0 0 3.3974 0.7845 0.5663 C 0 0 0 0 0 0 2.3073 -2.6082 -0.2715 H 0 0 0 0 0 0 3.7671 -2.1150 0.5885 H 0 0 0 0 0 0 2.6435 -3.2425 1.3310 H 0 0 0 0 0 0 2.3271 -1.0128 2.3577 H 0 0 0 0 0 0 0.9005 -1.4909 1.4913 H 0 0 0 0 0 0 1.9610 -0.6453 -1.4826 H 0 0 0 0 0 0 -1.8120 4.0755 0.2571 H 0 0 0 0 0 0 2.4654 6.2113 1.9020 H 0 0 0 0 0 0 0.0214 3.0582 -2.2366 H 0 0 0 0 0 0 3.5214 4.1094 -2.6756 H 0 0 0 0 0 0 2.6445 5.5519 -3.1968 H 0 0 0 0 0 0 4.0990 5.7135 -2.2048 H 0 0 0 0 0 0 -0.0561 3.9649 2.8562 H 0 0 0 0 0 0 0.7224 5.4693 3.2739 H 0 0 0 0 0 0 -1.5276 5.6613 3.3086 H 0 0 0 0 0 0 3.7622 0.9049 1.5873 H 0 0 0 0 0 0 4.1256 0.1817 0.0243 H 0 0 0 0 0 0 3.3905 1.7757 0.1085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC04465864 > 3_R_9_4_2_22 > 9.0344 > 0.000126427 > 1 > 3_R_9_4_2_22 > 3_R_9_4_2_22 > ZINC04465864-906 $$$$ ZINC04466184 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.7009 1.3327 -0.1774 C 0 0 0 0 0 0 3.4154 1.9028 -0.1405 C 0 0 0 0 0 0 2.2880 1.0665 -0.2755 C 0 0 0 0 0 0 2.4132 -0.2651 -0.4840 N 0 0 0 0 0 0 3.6458 -0.8056 -0.5144 C 0 0 0 0 0 0 4.8280 -0.0580 -0.3488 C 0 0 0 0 0 0 6.1854 -0.6909 -0.4154 C 0 0 0 0 0 0 7.1462 -0.0658 -0.8582 O 0 0 0 0 0 0 6.2952 -1.9245 0.0880 N 0 0 0 0 0 0 7.5280 -2.6922 0.1446 C 0 0 0 0 0 0 7.1801 -4.1815 0.0606 C 0 0 1 0 0 0 6.7416 -4.4134 -0.9125 H 0 0 0 0 0 0 8.3453 -5.1279 0.3437 C 0 0 0 0 0 0 7.6788 -6.3521 0.9603 C 0 0 0 0 0 0 6.2207 -5.9322 1.1623 C 0 0 0 0 0 0 6.2425 -4.5156 1.0719 O 0 0 0 0 0 0 0.9279 1.6728 -0.2637 C 0 0 0 0 0 0 -0.1107 1.3436 0.4014 N 0 0 0 0 0 0 0.1905 0.2991 1.3324 O 0 0 0 0 0 0 5.5768 1.9571 -0.0708 H 0 0 0 0 0 0 3.2977 2.9673 0.0008 H 0 0 0 0 0 0 3.6815 -1.8724 -0.6816 H 0 0 0 0 0 0 5.4918 -2.3789 0.4975 H 0 0 0 0 0 0 8.2059 -2.4194 -0.6666 H 0 0 0 0 0 0 8.0355 -2.4634 1.0825 H 0 0 0 0 0 0 8.9140 -5.3619 -0.5567 H 0 0 0 0 0 0 9.0315 -4.6851 1.0668 H 0 0 0 0 0 0 7.7489 -7.2289 0.3157 H 0 0 0 0 0 0 8.1480 -6.5995 1.9133 H 0 0 0 0 0 0 5.5905 -6.3335 0.3667 H 0 0 0 0 0 0 5.8145 -6.2653 2.1179 H 0 0 0 0 0 0 0.8333 2.5290 -0.9365 H 0 0 0 0 0 0 -0.6699 0.0154 1.6068 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 M END > ZINC04466184 > 11_R_16_10_13_12 > 11.097 > 9.70433e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC04466184-907 $$$$ ZINC04466755 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.0944 1.5781 -0.0168 C 0 0 0 0 0 0 -0.0577 0.0638 -0.0143 C 0 0 0 0 0 0 -0.0673 -0.6467 -1.2312 C 0 0 0 0 0 0 -0.0298 -2.0550 -1.2285 C 0 0 0 0 0 0 0.0189 -2.7721 -0.0099 C 0 0 0 0 0 0 0.0310 -2.0496 1.2064 C 0 0 0 0 0 0 -0.0065 -0.6412 1.2047 C 0 0 0 0 0 0 0.0563 -4.1951 -0.0073 N 0 0 0 0 0 0 0.0618 -4.9339 -1.1488 N 0 0 0 0 0 0 0.1027 -6.1716 -0.7130 C 0 0 0 0 0 0 0.1252 -6.1694 0.7100 C 0 0 0 0 0 0 0.0831 -4.9280 1.1370 N 0 0 0 0 0 0 0.1522 -7.4430 1.4865 C 0 0 0 0 0 0 0.5846 -7.6591 2.6671 N 0 0 0 0 0 0 1.1773 -6.4844 3.2228 O 0 0 0 0 0 0 -0.4536 -8.6018 0.7173 C 0 0 0 0 0 0 0.0768 -8.7324 -0.7292 C 0 0 0 0 0 0 0.1516 -7.4188 -1.5232 C 0 0 0 0 0 0 0.2584 -7.3770 -2.7937 N 0 0 0 0 0 0 0.3313 -8.6964 -3.3457 O 0 0 0 0 0 0 0.9191 1.9789 -0.0431 H 0 0 0 0 0 0 -0.6352 1.9537 -0.8860 H 0 0 0 0 0 0 -0.5911 1.9576 0.8767 H 0 0 0 0 0 0 -0.1025 -0.1172 -2.1725 H 0 0 0 0 0 0 -0.0379 -2.5834 -2.1708 H 0 0 0 0 0 0 0.0710 -2.5742 2.1501 H 0 0 0 0 0 0 0.0056 -0.1076 2.1443 H 0 0 0 0 0 0 1.3900 -6.7591 4.1032 H 0 0 0 0 0 0 -0.2851 -9.5355 1.2556 H 0 0 0 0 0 0 -1.5339 -8.4546 0.6950 H 0 0 0 0 0 0 1.0792 -9.1612 -0.7087 H 0 0 0 0 0 0 -0.5550 -9.4487 -1.2548 H 0 0 0 0 0 0 0.4220 -8.5188 -4.2721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 M END > ZINC04466755 > 42.9528 > 7.32599e-05 > 1 > ZINC04466755-908 $$$$ ZINC04469441 3D Structure written by MMmdl. 33 33 0 0 1 0 999 V2000 2.9745 6.5884 0.9761 C 0 0 0 0 0 0 1.9188 5.7972 0.2956 N 0 3 0 0 0 0 1.9645 4.4552 0.4791 C 0 0 0 0 0 0 1.0606 3.5864 -0.1660 C 0 0 0 0 0 0 0.0946 4.1384 -1.0338 C 0 0 0 0 0 0 0.0462 5.5366 -1.1983 C 0 0 0 0 0 0 0.9655 6.3656 -0.5099 C 0 0 0 0 0 0 0.8521 7.8320 -0.6815 C 0 0 0 0 0 0 0.6340 8.6837 0.2327 N 0 0 0 0 0 0 0.4174 8.0193 1.4816 O 0 0 0 0 0 0 1.2062 2.1088 0.0369 C 0 0 0 0 0 0 2.2945 1.6497 0.3656 O 0 0 0 0 0 0 0.0979 1.3728 -0.0897 N 0 0 0 0 0 0 0.0633 -0.0724 0.1040 C 0 0 0 0 0 0 -1.3524 -0.6180 -0.1316 C 0 0 0 0 0 0 -1.4467 -2.1379 0.0562 C 0 0 0 0 0 0 -2.7813 -2.5292 -0.1803 O 0 0 0 0 0 0 3.2538 7.4520 0.3735 H 0 0 0 0 0 0 2.6004 6.9031 1.9500 H 0 0 0 0 0 0 3.8646 5.9726 1.1105 H 0 0 0 0 0 0 2.7420 4.0829 1.1324 H 0 0 0 0 0 0 -0.6005 3.5073 -1.5743 H 0 0 0 0 0 0 -0.7080 5.9725 -1.8441 H 0 0 0 0 0 0 0.9672 8.1887 -1.7090 H 0 0 0 0 0 0 0.0422 8.7155 2.0155 H 0 0 0 0 0 0 -0.7715 1.8282 -0.3184 H 0 0 0 0 0 0 0.7682 -0.5479 -0.5812 H 0 0 0 0 0 0 0.3951 -0.3116 1.1164 H 0 0 0 0 0 0 -2.0514 -0.1333 0.5520 H 0 0 0 0 0 0 -1.6800 -0.3658 -1.1414 H 0 0 0 0 0 0 -0.7852 -2.6585 -0.6384 H 0 0 0 0 0 0 -1.1562 -2.4249 1.0682 H 0 0 0 0 0 0 -2.8591 -3.4675 -0.0721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 M CHG 1 2 1 M END > ZINC04469441 > 1.01554 > 5.69322e-05 > 1 > ZINC04469441-909 $$$$ ZINC04469901 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.8358 7.8825 -1.4397 C 0 0 0 0 0 0 -0.6973 7.2855 -0.7674 N 0 0 0 0 0 0 0.3027 6.4670 -1.2670 C 0 0 0 0 0 0 1.1248 6.1430 -0.2124 C 0 0 0 0 0 0 0.5946 6.8782 0.8843 C 0 0 0 0 0 0 -0.5083 7.5356 0.5527 N 0 0 0 0 0 0 2.2517 5.3100 -0.1475 N 0 0 0 0 0 0 2.1486 4.0392 -0.2539 C 0 0 0 0 0 0 0.9318 3.1935 -0.4066 C 0 0 0 0 0 0 -0.2360 3.4340 0.3536 C 0 0 0 0 0 0 -1.3791 2.6294 0.1953 C 0 0 0 0 0 0 -1.3702 1.5616 -0.7199 C 0 0 0 0 0 0 -0.2086 1.2901 -1.4811 C 0 0 0 0 0 0 0.9299 2.1042 -1.3133 C 0 0 0 0 0 0 2.0178 1.7966 -2.0789 O 0 0 0 0 0 0 -0.0990 0.2653 -2.3993 O 0 0 0 0 0 0 -1.2415 -0.5468 -2.6303 C 0 0 0 0 0 0 0.4157 6.0028 -2.6789 C 0 0 0 0 0 0 -0.5375 5.9890 -3.4513 O 0 0 0 0 0 0 1.6289 5.6643 -3.0968 N 0 0 0 0 0 0 -1.4952 8.4535 -2.3035 H 0 0 0 0 0 0 -2.5135 7.0979 -1.7768 H 0 0 0 0 0 0 -2.3737 8.5498 -0.7653 H 0 0 0 0 0 0 0.9490 6.9268 1.9039 H 0 0 0 0 0 0 3.0798 3.4663 -0.2616 H 0 0 0 0 0 0 -0.2637 4.2428 1.0689 H 0 0 0 0 0 0 -2.2654 2.8347 0.7788 H 0 0 0 0 0 0 -2.2650 0.9663 -0.8167 H 0 0 0 0 0 0 1.7899 1.0447 -2.6121 H 0 0 0 0 0 0 -1.5405 -1.0806 -1.7271 H 0 0 0 0 0 0 -2.0828 0.0429 -2.9972 H 0 0 0 0 0 0 -1.0065 -1.2922 -3.3900 H 0 0 0 0 0 0 2.3752 5.6863 -2.4150 H 0 0 0 0 0 0 1.7602 5.3530 -4.0434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC04469901 > 21.5401 > 6.94534e-05 > 1 > ZINC04469901-910 $$$$ ZINC04471000 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.4005 -0.3425 8.1284 C 0 0 0 0 0 0 -1.0798 0.9312 7.6564 C 0 0 0 0 0 0 -1.7779 1.6203 8.4032 O 0 0 0 0 0 0 -0.8383 1.2098 6.3720 O 0 0 0 0 0 0 -1.5108 2.3988 5.9657 N 0 0 0 0 0 0 -2.3050 2.3348 4.8242 C 0 0 0 0 0 0 -2.0188 1.8498 3.6551 N 0 0 0 0 0 0 -0.7175 1.4028 3.4032 C 0 0 0 0 0 0 -0.5205 0.0247 3.1788 C 0 0 0 0 0 0 0.7641 -0.4804 2.9116 C 0 0 0 0 0 0 1.8615 0.3963 2.8568 C 0 0 0 0 0 0 1.6728 1.7764 3.0609 C 0 0 0 0 0 0 0.3819 2.2996 3.3291 C 0 0 0 0 0 0 0.1334 3.6449 3.5262 O 0 0 0 0 0 0 1.2026 4.5609 3.3476 C 0 0 0 0 0 0 -3.6843 2.8656 4.9928 C 0 0 0 0 0 0 -4.0046 4.0479 5.7326 C 0 0 0 0 0 0 -5.2951 4.2419 5.7585 N 0 0 0 0 0 0 -5.8240 3.1864 5.0004 O 0 0 0 0 0 0 -4.7991 2.3461 4.5346 N 0 0 0 0 0 0 -3.1316 4.9303 6.3902 N 0 0 0 0 0 0 0.6802 -0.2538 8.0219 H 0 0 0 0 0 0 -0.6344 -0.5318 9.1758 H 0 0 0 0 0 0 -0.7412 -1.1912 7.5357 H 0 0 0 0 0 0 -1.9195 2.7627 6.8263 H 0 0 0 0 0 0 -1.3632 -0.6501 3.2162 H 0 0 0 0 0 0 0.9045 -1.5386 2.7459 H 0 0 0 0 0 0 2.8494 0.0114 2.6504 H 0 0 0 0 0 0 2.5400 2.4148 3.0029 H 0 0 0 0 0 0 1.6199 4.4965 2.3417 H 0 0 0 0 0 0 1.9934 4.3971 4.0806 H 0 0 0 0 0 0 0.8319 5.5765 3.4850 H 0 0 0 0 0 0 -2.2329 5.0818 5.9524 H 0 0 0 0 0 0 -3.5706 5.7807 6.7146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04471000 > 9.43086 > 8.42079e-05 > 1 > ZINC04471000-911 $$$$ ZINC04504435 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -6.2240 0.9761 -4.1776 C 0 0 0 0 0 0 -5.0241 0.2004 -3.8820 N 0 0 0 0 0 0 -4.4203 0.1448 -2.6205 C 0 0 0 0 0 0 -4.7645 0.7624 -1.4048 C 0 0 0 0 0 0 -3.9256 0.5061 -0.2931 C 0 0 0 0 0 0 -2.7970 -0.3458 -0.4235 C 0 0 0 0 0 0 -2.4735 -0.9583 -1.6560 C 0 0 0 0 0 0 -3.3203 -0.6799 -2.7407 C 0 0 0 0 0 0 -3.2748 -1.1061 -4.0730 N 0 0 0 0 0 0 -4.3139 -0.5608 -4.7481 C 0 0 0 0 0 0 -4.5643 -0.7226 -5.9405 O 0 0 0 0 0 0 -2.2464 -1.9912 -4.6092 C 0 0 0 0 0 0 -1.7276 -0.6213 0.9850 S 0 0 0 0 0 0 -1.7141 -2.0608 1.2743 O 0 0 0 0 0 0 -2.0460 0.3655 2.0270 O 0 0 0 0 0 0 -0.1795 -0.2277 0.3762 N 0 0 2 0 0 0 0.1009 1.1585 0.0241 C 0 0 0 0 0 0 1.1155 1.1543 -1.1210 C 0 0 0 0 0 0 0.5964 0.3413 -2.1612 O 0 0 0 0 0 0 -6.0426 2.0366 -4.0026 H 0 0 0 0 0 0 -6.5346 0.8555 -5.2171 H 0 0 0 0 0 0 -7.0496 0.6550 -3.5424 H 0 0 0 0 0 0 -5.6271 1.4076 -1.3218 H 0 0 0 0 0 0 -4.1381 0.9599 0.6647 H 0 0 0 0 0 0 -1.6101 -1.5993 -1.7513 H 0 0 0 0 0 0 -2.3106 -2.9729 -4.1397 H 0 0 0 0 0 0 -2.3543 -2.1259 -5.6870 H 0 0 0 0 0 0 -1.2547 -1.5799 -4.4200 H 0 0 0 0 0 0 0.0510 -0.8323 -0.4133 H 0 0 0 0 0 0 -0.8171 1.6600 -0.2858 H 0 0 0 0 0 0 0.4782 1.6889 0.8996 H 0 0 0 0 0 0 1.2849 2.1687 -1.4861 H 0 0 0 0 0 0 2.0780 0.7617 -0.7875 H 0 0 0 0 0 0 1.1939 0.3760 -2.8958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04504435 > 5.74781 > 0.000108978 > 1 > 16_S_13_17_29 > 16_S_13_17_29 > ZINC04504435-912 $$$$ ZINC04510620 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.6542 1.4922 -2.6498 C 0 0 0 0 0 0 0.1369 1.1027 -1.3887 O 0 0 0 0 0 0 0.8687 1.6429 -0.2995 C 0 0 0 0 0 0 0.1913 1.2044 1.0032 C 0 0 0 0 0 0 -0.0004 -0.2458 0.9924 N 0 0 1 0 0 0 -1.5902 -0.8734 1.1073 S 0 0 0 0 0 0 -1.4613 -2.3366 1.1247 O 0 0 0 0 0 0 -2.2652 -0.1545 2.1975 O 0 0 0 0 0 0 -2.3236 -0.3944 -0.4521 C 0 0 0 0 0 0 -3.1517 0.7586 -0.5170 C 0 0 0 0 0 0 -3.7046 1.1786 -1.7514 C 0 0 0 0 0 0 -3.3919 0.4036 -2.8801 C 0 0 0 0 0 0 -2.5958 -0.7221 -2.8082 C 0 0 0 0 0 0 -2.0378 -1.1684 -1.6014 C 0 0 0 0 0 0 -2.5014 -1.2220 -4.1098 N 0 0 0 0 0 0 -1.9866 -2.0448 -4.3797 H 0 0 0 0 0 0 -3.2013 -0.4411 -4.9475 C 0 0 0 0 0 0 -3.3104 -0.5948 -6.1557 O 0 0 0 0 0 0 -3.7511 0.5452 -4.2218 N 0 0 0 0 0 0 -4.3332 1.2792 -4.5915 H 0 0 0 0 0 0 0.6225 2.5755 -2.7728 H 0 0 0 0 0 0 1.6836 1.1546 -2.7770 H 0 0 0 0 0 0 0.0538 1.0475 -3.4441 H 0 0 0 0 0 0 0.8980 2.7323 -0.3563 H 0 0 0 0 0 0 1.8992 1.2844 -0.3291 H 0 0 0 0 0 0 -0.7692 1.7088 1.1170 H 0 0 0 0 0 0 0.7958 1.4817 1.8673 H 0 0 0 0 0 0 0.4757 -0.6818 0.2051 H 0 0 0 0 0 0 -3.3481 1.3195 0.3853 H 0 0 0 0 0 0 -4.3301 2.0568 -1.8181 H 0 0 0 0 0 0 -1.4088 -2.0440 -1.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC04510620 > -29.7938 > 5.55944e-05 > 1 > 5_S_6_4_28 > 5_S_6_4_28 > ZINC04510620-913 $$$$ ZINC04512197 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.4523 5.6620 -1.2507 C 0 0 0 0 0 0 2.2924 4.2050 -0.8466 C 0 0 0 0 0 0 1.0415 3.5813 -1.0557 C 0 0 0 0 0 0 0.8485 2.2287 -0.7201 C 0 0 0 0 0 0 1.9091 1.4893 -0.1538 C 0 0 0 0 0 0 3.1582 2.0966 0.0686 C 0 0 0 0 0 0 3.3551 3.4494 -0.2796 C 0 0 0 0 0 0 4.9792 4.1559 0.0641 S 0 0 0 0 0 0 5.8701 3.0942 0.5541 O 0 0 0 0 0 0 5.3762 5.0142 -1.0594 O 0 0 0 0 0 0 4.6678 5.1949 1.3930 N 0 0 2 0 0 0 4.3493 4.6152 2.6985 C 0 0 0 0 0 0 4.1163 5.7188 3.7401 C 0 0 0 0 0 0 3.8081 5.1565 5.1328 C 0 0 0 0 0 0 3.5636 6.2404 6.0122 O 0 0 0 0 0 0 3.2886 5.8193 7.3378 C 0 0 0 0 0 0 1.6824 0.1474 0.2176 N 0 0 0 0 0 0 0.5688 -0.5099 -0.1202 C 0 0 0 0 0 0 0.3549 -1.6557 0.2629 O 0 0 0 0 0 0 -0.4229 0.2195 -1.0469 C 0 0 0 0 0 0 -0.3862 1.6492 -0.9007 O 0 0 0 0 0 0 2.8726 6.2579 -0.4421 H 0 0 0 0 0 0 3.1087 5.7450 -2.1179 H 0 0 0 0 0 0 1.4944 6.1076 -1.5205 H 0 0 0 0 0 0 0.2172 4.1354 -1.4814 H 0 0 0 0 0 0 3.9705 1.5358 0.5073 H 0 0 0 0 0 0 4.0964 5.9901 1.1174 H 0 0 0 0 0 0 3.4641 3.9843 2.6091 H 0 0 0 0 0 0 5.1738 3.9697 3.0075 H 0 0 0 0 0 0 4.9980 6.3585 3.8032 H 0 0 0 0 0 0 3.2910 6.3584 3.4253 H 0 0 0 0 0 0 2.9334 4.5052 5.0921 H 0 0 0 0 0 0 4.6493 4.5610 5.4919 H 0 0 0 0 0 0 2.4009 5.1864 7.3760 H 0 0 0 0 0 0 4.1301 5.2684 7.7603 H 0 0 0 0 0 0 3.1074 6.6897 7.9685 H 0 0 0 0 0 0 2.3704 -0.3439 0.7654 H 0 0 0 0 0 0 -1.4346 -0.1305 -0.8406 H 0 0 0 0 0 0 -0.1969 -0.0421 -2.0810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 M END > ZINC04512197 > 3.96091 > 5.60156e-05 > 1 > 11_S_8_12_27 > 11_S_8_12_27 > ZINC04512197-914 $$$$ ZINC04512858 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.6290 10.0350 0.7974 C 0 0 0 0 0 0 3.0933 9.1912 -0.2655 N 0 0 0 0 0 0 2.5303 7.9275 -0.0518 C 0 0 0 0 0 0 2.3413 7.1895 1.1283 C 0 0 0 0 0 0 1.7291 5.9205 1.0021 C 0 0 0 0 0 0 1.3275 5.4222 -0.2678 C 0 0 0 0 0 0 1.5320 6.1916 -1.4388 C 0 0 0 0 0 0 2.1416 7.4480 -1.2848 C 0 0 0 0 0 0 2.4755 8.4288 -2.2262 N 0 0 0 0 0 0 3.0488 9.4755 -1.5880 C 0 0 0 0 0 0 3.4553 10.5098 -2.1173 O 0 0 0 0 0 0 2.2259 8.3020 -3.6581 C 0 0 0 0 0 0 0.6729 4.0585 -0.3677 C 0 0 0 0 0 0 1.4343 3.0211 0.2946 N 0 0 0 0 0 0 1.0837 1.7273 0.3923 C 0 0 0 0 0 0 1.9860 0.8047 0.7393 N 0 0 0 0 0 0 0.0072 -0.0582 0.3177 N 0 0 0 0 0 0 -0.1424 1.2616 0.1225 N 0 0 0 0 0 0 4.4372 9.5199 1.3166 H 0 0 0 0 0 0 4.0241 10.9736 0.4053 H 0 0 0 0 0 0 2.8483 10.2731 1.5198 H 0 0 0 0 0 0 2.6490 7.5696 2.0911 H 0 0 0 0 0 0 1.5637 5.3161 1.8837 H 0 0 0 0 0 0 1.2349 5.8262 -2.4109 H 0 0 0 0 0 0 1.1579 8.1934 -3.8469 H 0 0 0 0 0 0 2.5791 9.1763 -4.2074 H 0 0 0 0 0 0 2.7388 7.4254 -4.0542 H 0 0 0 0 0 0 0.5370 3.7806 -1.4142 H 0 0 0 0 0 0 -0.3218 4.1126 0.0775 H 0 0 0 0 0 0 2.4240 3.1382 0.4161 H 0 0 0 0 0 0 1.2744 -0.3287 0.6804 N 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 18 1 0 0 0 15 16 2 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04512858 > 14.0842 > 5.21403e-05 > 1 > ZINC04512858-915 $$$$ ZINC04596625 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4724 -0.0277 -0.1867 C 0 0 0 0 0 0 1.4678 -0.4298 0.8884 C 0 0 0 0 0 0 1.3489 -1.6950 1.5016 C 0 0 0 0 0 0 2.2672 -2.0969 2.4899 C 0 0 0 0 0 0 3.3098 -1.2336 2.8729 C 0 0 0 0 0 0 3.4333 0.0309 2.2681 C 0 0 0 0 0 0 2.5194 0.4371 1.2709 C 0 0 0 0 0 0 2.6293 1.6549 0.7084 N 0 0 0 0 0 0 3.6395 2.3154 0.0123 C 0 0 0 0 0 0 3.5833 3.5260 -0.4360 N 0 0 0 0 0 0 2.3411 4.1234 -0.1363 O 0 0 0 0 0 0 2.3612 5.4613 -0.3540 C 0 0 0 0 0 0 3.3246 6.1404 -0.7127 O 0 0 0 0 0 0 1.0086 6.1011 -0.0883 C 0 0 0 0 0 0 4.9123 1.5776 -0.2320 C 0 0 0 0 0 0 6.2217 2.1236 -0.0296 C 0 0 0 0 0 0 7.1379 1.2469 -0.3432 N 0 0 0 0 0 0 6.4186 0.1218 -0.7733 O 0 0 0 0 0 0 5.0361 0.3592 -0.7050 N 0 0 0 0 0 0 6.5807 3.3964 0.4397 N 0 0 0 0 0 0 0.9946 0.2694 -1.0971 H 0 0 0 0 0 0 -0.1919 -0.8539 -0.4415 H 0 0 0 0 0 0 -0.1422 0.8060 0.1523 H 0 0 0 0 0 0 0.5551 -2.3692 1.2142 H 0 0 0 0 0 0 2.1732 -3.0690 2.9524 H 0 0 0 0 0 0 4.0163 -1.5407 3.6303 H 0 0 0 0 0 0 4.2367 0.6846 2.5765 H 0 0 0 0 0 0 1.7363 2.1177 0.6660 H 0 0 0 0 0 0 0.7170 5.9487 0.9503 H 0 0 0 0 0 0 1.0548 7.1724 -0.2830 H 0 0 0 0 0 0 0.2506 5.6626 -0.7363 H 0 0 0 0 0 0 5.8911 4.1334 0.3650 H 0 0 0 0 0 0 7.5380 3.6823 0.3029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC04596625 > 15.568 > 6.86974e-05 > 1 > ZINC04596625-916 $$$$ ZINC04613268 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -6.9267 3.0210 0.4040 C 0 0 0 0 0 0 -6.3655 1.7466 0.1383 O 0 0 0 0 0 0 -5.0718 1.5389 0.4168 C 0 0 0 0 0 0 -4.3371 2.3831 0.9265 O 0 0 0 0 0 0 -4.7766 0.2312 0.0721 N 0 0 0 0 0 0 -3.5195 -0.4146 0.0869 C 0 0 0 0 0 0 -3.5623 -1.8211 0.0480 C 0 0 0 0 0 0 -2.3594 -2.5428 0.0515 C 0 0 0 0 0 0 -1.1389 -1.8420 0.0727 C 0 0 0 0 0 0 -1.1746 -0.4270 0.0967 C 0 0 0 0 0 0 -2.3432 0.2441 0.1041 N 0 0 0 0 0 0 0.0849 0.2037 0.1832 N 0 0 0 0 0 0 0.4301 1.4779 -0.2173 C 0 0 0 0 0 0 -0.2313 2.2731 -0.8830 O 0 0 0 0 0 0 1.6845 1.7071 0.1920 O 0 0 0 0 0 0 2.2812 2.9594 -0.0989 C 0 0 0 0 0 0 0.0290 -2.5149 0.0460 N 0 0 0 0 0 0 -6.8574 3.2617 1.4657 H 0 0 0 0 0 0 -6.4103 3.7975 -0.1620 H 0 0 0 0 0 0 -7.9784 3.0325 0.1188 H 0 0 0 0 0 0 -5.5698 -0.2997 -0.2399 H 0 0 0 0 0 0 -4.5007 -2.3536 0.0292 H 0 0 0 0 0 0 -2.3789 -3.6223 0.0293 H 0 0 0 0 0 0 0.8112 -0.3331 0.6235 H 0 0 0 0 0 0 1.7070 3.7743 0.3442 H 0 0 0 0 0 0 3.2921 2.9940 0.3063 H 0 0 0 0 0 0 2.3384 3.1211 -1.1762 H 0 0 0 0 0 0 0.7986 -2.0481 -0.4132 H 0 0 0 0 0 0 -0.0068 -3.5052 -0.1498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC04613268 > -63.2583 > 5.55719e-05 > 1 > ZINC04613268-917 $$$$ ZINC04626004 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4488 0.5657 -0.2495 C 0 0 0 0 0 0 -1.2930 1.5449 -0.1507 C 0 0 0 0 0 0 0.0275 1.0547 -0.0848 C 0 0 0 0 0 0 1.1149 1.9430 0.0093 C 0 0 0 0 0 0 0.8970 3.3348 0.0434 C 0 0 0 0 0 0 -0.4244 3.8257 -0.0292 C 0 0 0 0 0 0 -1.5199 2.9411 -0.1233 C 0 0 0 0 0 0 -2.9274 3.5065 -0.1933 C 0 0 0 0 0 0 1.9606 4.1585 0.1195 N 0 0 0 0 0 0 2.1646 5.4273 0.6500 C 0 0 0 0 0 0 3.3741 5.9862 0.6154 N 0 0 0 0 0 0 4.2242 5.6101 0.2252 H 0 0 0 0 0 0 3.3125 7.2054 1.1946 N 0 0 0 0 0 0 2.0287 7.2834 1.5443 C 0 0 0 0 0 0 1.2589 6.2032 1.2297 N 0 0 0 0 0 0 1.4670 8.3852 2.1923 N 0 0 0 0 0 0 1.9740 9.5899 2.6238 C 0 0 0 0 0 0 1.2491 10.4777 3.2122 N 0 0 0 0 0 0 -0.1004 10.0026 3.3245 O 0 0 0 0 0 0 -3.1188 0.6799 0.6028 H 0 0 0 0 0 0 -3.0171 0.7370 -1.1638 H 0 0 0 0 0 0 -2.0976 -0.4663 -0.2625 H 0 0 0 0 0 0 0.2154 -0.0087 -0.1042 H 0 0 0 0 0 0 2.1145 1.5383 0.0621 H 0 0 0 0 0 0 -0.6054 4.8903 -0.0161 H 0 0 0 0 0 0 -3.4132 3.2089 -1.1226 H 0 0 0 0 0 0 -3.5255 3.1465 0.6439 H 0 0 0 0 0 0 -2.9211 4.5962 -0.1535 H 0 0 0 0 0 0 2.8068 3.6994 -0.1714 H 0 0 0 0 0 0 0.4829 8.2758 2.3860 H 0 0 0 0 0 0 3.0381 9.7413 2.4317 H 0 0 0 0 0 0 -0.5232 10.7256 3.7675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC04626004 > -53.1669 > 0.000122511 > 1 > ZINC04626004-918 $$$$ ZINC04632701 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4489 3.3300 -0.2998 C 0 0 0 0 0 0 -3.4760 1.8047 -0.2081 C 0 0 0 0 0 0 -2.3604 1.0107 -0.0890 C 0 0 0 0 0 0 -2.4749 -0.4769 0.0598 C 0 0 0 0 0 0 -1.4363 -1.1874 0.1876 N 0 0 0 0 0 0 -3.8291 -1.0721 0.0520 C 0 0 0 0 0 0 -4.8969 -0.2227 -0.1005 C 0 0 0 0 0 0 -6.0221 -1.0280 -0.0950 N 0 0 0 0 0 0 -5.5903 -2.2602 0.0781 C 0 0 0 0 0 0 -4.2727 -2.4027 0.1676 N 0 0 0 0 0 0 -6.7070 -3.2264 0.0935 C 0 0 1 0 0 0 -6.8056 -3.6229 1.1050 H 0 0 0 0 0 0 -7.9278 -2.3452 -0.2884 C 0 0 0 0 0 0 -7.4437 -0.8704 -0.2325 C 0 0 0 0 0 0 -6.4978 -4.2753 -0.8219 O 0 0 0 0 0 0 -4.8561 1.2217 -0.2481 C 0 0 0 0 0 0 -5.8845 1.8866 -0.3742 O 0 0 0 0 0 0 -1.0655 1.5549 -0.0710 N 0 0 0 0 0 0 -0.4844 2.1688 -1.1129 C 0 0 0 0 0 0 -1.0519 2.3662 -2.1834 O 0 0 0 0 0 0 0.9577 2.6162 -0.9229 C 0 0 0 0 0 0 -3.6338 3.6408 -1.3287 H 0 0 0 0 0 0 -4.2209 3.7736 0.3305 H 0 0 0 0 0 0 -2.5006 3.7584 0.0189 H 0 0 0 0 0 0 -0.5788 -0.6649 0.1291 H 0 0 0 0 0 0 -8.7839 -2.5290 0.3608 H 0 0 0 0 0 0 -8.2442 -2.5695 -1.3081 H 0 0 0 0 0 0 -7.8317 -0.3367 0.6357 H 0 0 0 0 0 0 -7.6764 -0.3126 -1.1404 H 0 0 0 0 0 0 -5.5732 -4.4843 -0.7687 H 0 0 0 0 0 0 -0.5006 1.3440 0.7368 H 0 0 0 0 0 0 1.3098 3.1421 -1.8111 H 0 0 0 0 0 0 1.0425 3.2932 -0.0730 H 0 0 0 0 0 0 1.6078 1.7570 -0.7587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 5 25 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC04632701 > 11_R_15_9_13_12 > 15.7124 > 0.000100383 > 1 > 11_R_15_9_13_12 > 11_R_15_9_13_12 > ZINC04632701-919 $$$$ ZINC04632917 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 -4.5769 11.6781 -0.9951 C 0 0 0 0 0 0 -3.3417 11.2050 -1.7701 C 0 0 0 0 0 0 -2.8393 9.8339 -1.2967 C 0 0 0 0 0 0 -1.6034 9.3622 -2.0741 C 0 0 0 0 0 0 -1.1147 8.0594 -1.6292 N 0 0 3 0 0 0 -0.1650 7.8762 -0.5223 C 0 0 0 0 0 0 -1.6180 6.9649 -2.3015 N 0 0 0 0 0 0 -1.2552 5.8250 -1.9512 N 0 0 0 0 0 0 -1.7972 4.7446 -2.6805 C 0 0 0 0 0 0 -1.5111 3.4256 -2.3940 C 0 0 0 0 0 0 -2.2299 2.7015 -3.3397 N 0 0 0 0 0 0 -2.2053 1.7035 -3.4781 H 0 0 0 0 0 0 -2.8943 3.5747 -4.1038 C 0 0 0 0 0 0 -2.6895 4.8378 -3.7583 N 0 0 0 0 0 0 -0.6551 2.7468 -1.4003 C 0 0 0 0 0 0 0.3390 3.2965 -0.9317 O 0 0 0 0 0 0 -1.0501 1.5278 -1.0055 N 0 0 0 0 0 0 -0.3004 0.8102 -0.0764 N 0 0 0 0 0 0 -4.3634 11.7714 0.0701 H 0 0 0 0 0 0 -4.9115 12.6522 -1.3529 H 0 0 0 0 0 0 -5.4065 10.9798 -1.1107 H 0 0 0 0 0 0 -2.5456 11.9432 -1.6646 H 0 0 0 0 0 0 -3.5801 11.1590 -2.8337 H 0 0 0 0 0 0 -3.6351 9.0954 -1.4055 H 0 0 0 0 0 0 -2.6027 9.8776 -0.2329 H 0 0 0 0 0 0 -0.7959 10.0877 -1.9697 H 0 0 0 0 0 0 -1.8312 9.3072 -3.1400 H 0 0 0 0 0 0 0.7332 7.3691 -0.8769 H 0 0 0 0 0 0 0.1215 8.8433 -0.1090 H 0 0 0 0 0 0 -0.6212 7.2820 0.2703 H 0 0 0 0 0 0 -3.5273 3.2852 -4.9307 H 0 0 0 0 0 0 -1.9188 1.1334 -1.3302 H 0 0 0 0 0 0 0.6630 1.1433 -0.1391 H 0 0 0 0 0 0 -0.6253 1.0446 0.8603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC04632917 > 11.7349 > 0.000119713 > 1 > ZINC04632917-920 $$$$ ZINC04632918 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.2699 -2.7271 0.0172 C 0 0 0 0 0 0 -4.3598 -1.7385 0.0104 N 0 0 3 0 0 0 -5.7826 -2.0974 0.0031 C 0 0 0 0 0 0 -6.5106 -1.6265 -1.2722 C 0 0 0 0 0 0 -7.9823 -2.0718 -1.2770 C 0 0 0 0 0 0 -8.7151 -1.5907 -0.0144 C 0 0 0 0 0 0 -7.9966 -2.0673 1.2581 C 0 0 0 0 0 0 -6.5250 -1.6220 1.2683 C 0 0 0 0 0 0 -4.0616 -0.3908 0.0098 N 0 0 0 0 0 0 -2.8666 -0.0380 0.0158 N 0 0 0 0 0 0 -2.4771 1.2935 0.0155 C 0 0 0 0 0 0 -1.2271 1.8834 0.0216 C 0 0 0 0 0 0 -1.3720 3.2822 0.0186 N 0 0 0 0 0 0 -2.6848 3.4789 0.0096 C 0 0 0 0 0 0 -3.3849 2.3435 0.0076 N 0 0 0 0 0 0 -4.3904 2.2563 0.0010 H 0 0 0 0 0 0 0.0986 1.1891 0.0314 C 0 0 0 0 0 0 0.2418 -0.0342 0.0529 O 0 0 0 0 0 0 1.1297 2.0409 0.0133 N 0 0 0 0 0 0 2.4534 1.5941 0.0130 N 0 0 0 0 0 0 -2.6531 -2.6004 0.9078 H 0 0 0 0 0 0 -3.6723 -3.7399 0.0170 H 0 0 0 0 0 0 -2.6447 -2.6033 -0.8678 H 0 0 0 0 0 0 -5.8288 -3.1872 0.0047 H 0 0 0 0 0 0 -6.4625 -0.5399 -1.3517 H 0 0 0 0 0 0 -6.0049 -2.0217 -2.1541 H 0 0 0 0 0 0 -8.0341 -3.1597 -1.3382 H 0 0 0 0 0 0 -8.4831 -1.6895 -2.1672 H 0 0 0 0 0 0 -9.7435 -1.9541 -0.0196 H 0 0 0 0 0 0 -8.7735 -0.5013 -0.0167 H 0 0 0 0 0 0 -8.0492 -3.1550 1.3226 H 0 0 0 0 0 0 -8.5075 -1.6819 2.1412 H 0 0 0 0 0 0 -6.0292 -2.0140 2.1573 H 0 0 0 0 0 0 -6.4777 -0.5351 1.3444 H 0 0 0 0 0 0 -3.1390 4.4598 0.0047 H 0 0 0 0 0 0 0.9149 3.0305 -0.0139 H 0 0 0 0 0 0 2.7788 1.5276 0.9756 H 0 0 0 0 0 0 2.4593 0.6481 -0.3703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 M END > ZINC04632918 > 26.4223 > 9.82903e-05 > 1 > ZINC04632918-921 $$$$ ZINC03890122 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.3349 1.0800 0.8977 C 0 0 0 0 0 0 -0.7900 -0.1856 0.5374 O 0 0 0 0 0 0 0.3112 -0.6293 1.1864 C 0 0 0 0 0 0 0.7285 -1.8102 0.7705 N 0 0 0 0 0 0 1.8050 -2.2322 1.4109 C 0 0 0 0 0 0 2.4483 -1.6053 2.3820 N 0 0 0 0 0 0 1.9096 -0.4391 2.6832 C 0 0 0 0 0 0 0.8415 0.1268 2.1390 N 0 0 0 0 0 0 2.5632 0.2068 3.6715 O 0 0 0 0 0 0 2.0809 1.4829 4.0944 C 0 0 0 0 0 0 2.9451 2.0476 5.2034 C 0 0 0 0 0 0 2.6720 3.1802 5.7500 N 0 0 0 0 0 0 3.6459 3.4701 6.7626 O 0 0 0 0 0 0 4.0131 1.2560 5.5541 N 0 0 0 0 0 0 2.3099 -3.4736 1.0306 N 0 0 0 0 0 0 3.2906 -4.2182 1.8219 C 0 0 0 0 0 0 2.5688 -5.2790 2.6730 C 0 0 0 0 0 0 1.8326 -6.1547 1.8201 O 0 0 0 0 0 0 0.8716 -5.4628 1.0233 C 0 0 0 0 0 0 1.5841 -4.4031 0.1632 C 0 0 0 0 0 0 -0.6167 1.8845 0.7320 H 0 0 0 0 0 0 -2.2104 1.2848 0.2824 H 0 0 0 0 0 0 -1.6515 1.0946 1.9417 H 0 0 0 0 0 0 2.0829 2.1849 3.2586 H 0 0 0 0 0 0 1.0554 1.3981 4.4588 H 0 0 0 0 0 0 3.3468 4.3084 7.0849 H 0 0 0 0 0 0 4.2244 0.3684 5.1263 H 0 0 0 0 0 0 4.6334 1.5676 6.2862 H 0 0 0 0 0 0 3.9975 -4.7024 1.1478 H 0 0 0 0 0 0 3.8881 -3.5672 2.4602 H 0 0 0 0 0 0 3.2931 -5.8638 3.2403 H 0 0 0 0 0 0 1.9008 -4.8089 3.3967 H 0 0 0 0 0 0 0.3567 -6.1817 0.3857 H 0 0 0 0 0 0 0.1151 -5.0022 1.6608 H 0 0 0 0 0 0 0.8648 -3.8944 -0.4791 H 0 0 0 0 0 0 2.2915 -4.8873 -0.5103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC03890122 > -226.399 > 0.000106406 > 1 > ZINC03890122-922 $$$$ ZINC03890931 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.3447 1.0674 0.1828 C 0 0 0 0 0 0 -0.3582 -0.0634 -0.0612 C 0 0 0 0 0 0 -0.0363 -0.4159 -1.3892 C 0 0 0 0 0 0 0.8684 -1.4612 -1.6504 C 0 0 0 0 0 0 1.4592 -2.1592 -0.5823 C 0 0 0 0 0 0 1.1454 -1.8125 0.7447 C 0 0 0 0 0 0 0.2317 -0.7681 1.0177 C 0 0 0 0 0 0 -0.0697 -0.4049 2.2811 N 0 0 0 0 0 0 -0.1647 -1.0689 3.5000 C 0 0 0 0 0 0 0.1241 -2.3209 3.6809 N 0 0 0 0 0 0 0.0019 -2.7348 5.0221 O 0 0 0 0 0 0 0.3798 -4.0224 5.1952 C 0 0 0 0 0 0 0.8401 -4.7861 4.3445 O 0 0 0 0 0 0 0.1872 -4.4792 6.6317 C 0 0 0 0 0 0 -0.6714 -0.2072 4.6159 C 0 0 0 0 0 0 -0.1251 1.0749 4.9414 C 0 0 0 0 0 0 -0.7995 1.6347 5.9084 N 0 0 0 0 0 0 -1.8018 0.7050 6.2218 O 0 0 0 0 0 0 -1.7083 -0.4242 5.3920 N 0 0 0 0 0 0 0.9551 1.7404 4.3405 N 0 0 0 0 0 0 -0.8547 1.9047 0.6803 H 0 0 0 0 0 0 -1.7632 1.4362 -0.7542 H 0 0 0 0 0 0 -2.1755 0.7250 0.8010 H 0 0 0 0 0 0 -0.4838 0.1117 -2.2191 H 0 0 0 0 0 0 1.1084 -1.7286 -2.6695 H 0 0 0 0 0 0 2.1538 -2.9632 -0.7779 H 0 0 0 0 0 0 1.6184 -2.3627 1.5455 H 0 0 0 0 0 0 -0.4091 0.5450 2.2835 H 0 0 0 0 0 0 -0.8383 -4.2940 6.9500 H 0 0 0 0 0 0 0.3927 -5.5458 6.7193 H 0 0 0 0 0 0 0.8634 -3.9371 7.2916 H 0 0 0 0 0 0 1.6586 1.1826 3.8756 H 0 0 0 0 0 0 1.3120 2.5432 4.8391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03890931 > 18.6682 > 5.10622e-05 > 1 > ZINC03890931-923 $$$$ ZINC03912868 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9869 1.3553 -0.7975 C 0 0 0 0 0 0 0.5939 -0.0733 -0.4824 C 0 0 0 0 0 0 0.0426 -0.8947 -1.4843 C 0 0 0 0 0 0 -0.3147 -2.2228 -1.1878 C 0 0 0 0 0 0 -0.1272 -2.7422 0.1104 C 0 0 0 0 0 0 0.4220 -1.9185 1.1235 C 0 0 0 0 0 0 0.7863 -0.5883 0.8148 C 0 0 0 0 0 0 0.6164 -2.4257 2.3569 N 0 0 0 0 0 0 0.5023 -1.9155 3.6449 C 0 0 0 0 0 0 0.2156 -0.6862 3.9414 N 0 0 0 0 0 0 0.0774 -0.4944 5.3232 O 0 0 0 0 0 0 -0.1359 0.8873 5.5497 C 0 0 0 0 0 0 0.7312 -2.9286 4.7172 C 0 0 0 0 0 0 -0.0701 -4.1006 4.8774 C 0 0 0 0 0 0 0.3996 -4.8559 5.8330 N 0 0 0 0 0 0 1.5221 -4.1609 6.3088 O 0 0 0 0 0 0 1.7146 -2.9719 5.5855 N 0 0 0 0 0 0 -1.1977 -4.4900 4.1371 N 0 0 0 0 0 0 -0.5262 -4.1812 0.3953 C 0 0 0 0 0 0 2.0374 1.4016 -1.0855 H 0 0 0 0 0 0 0.3874 1.7553 -1.6156 H 0 0 0 0 0 0 0.8402 1.9978 0.0714 H 0 0 0 0 0 0 -0.1063 -0.5114 -2.4837 H 0 0 0 0 0 0 -0.7349 -2.8405 -1.9682 H 0 0 0 0 0 0 1.2213 0.0463 1.5739 H 0 0 0 0 0 0 0.7115 -3.4278 2.3040 H 0 0 0 0 0 0 -0.2479 1.0691 6.6186 H 0 0 0 0 0 0 0.7085 1.4817 5.1967 H 0 0 0 0 0 0 -1.0427 1.2369 5.0534 H 0 0 0 0 0 0 -1.7415 -5.2270 4.5624 H 0 0 0 0 0 0 -1.7532 -3.7372 3.7544 H 0 0 0 0 0 0 0.3454 -4.7754 0.6703 H 0 0 0 0 0 0 -1.2515 -4.2241 1.2081 H 0 0 0 0 0 0 -0.9829 -4.6463 -0.4787 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03912868 > 23.0288 > 0.000132828 > 1 > ZINC03912868-924 $$$$ ZINC03912888 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.3053 1.6504 -0.8131 C 0 0 0 0 0 0 -0.0462 0.1927 -0.4934 C 0 0 0 0 0 0 0.4969 -0.1718 0.7546 C 0 0 0 0 0 0 0.7346 -1.5263 1.0555 C 0 0 0 0 0 0 0.4243 -2.5327 0.1130 C 0 0 0 0 0 0 -0.1155 -2.1621 -1.1371 C 0 0 0 0 0 0 -0.3523 -0.8070 -1.4382 C 0 0 0 0 0 0 0.6490 -3.8383 0.3606 N 0 0 0 0 0 0 0.5699 -4.6351 1.4986 C 0 0 0 0 0 0 0.2984 -4.1943 2.6884 N 0 0 0 0 0 0 0.2130 -5.2151 3.6558 O 0 0 0 0 0 0 0.0380 -4.7223 4.9040 C 0 0 0 0 0 0 -0.0614 -3.5388 5.2325 O 0 0 0 0 0 0 -0.0325 -5.8291 5.9430 C 0 0 0 0 0 0 0.8405 -6.0847 1.2369 C 0 0 0 0 0 0 0.1843 -6.8374 0.2128 C 0 0 0 0 0 0 0.6598 -8.0512 0.1517 N 0 0 0 0 0 0 1.6375 -8.0958 1.1566 O 0 0 0 0 0 0 1.7386 -6.8548 1.8069 N 0 0 0 0 0 0 -0.8150 -6.4086 -0.6761 N 0 0 0 0 0 0 -1.3028 1.9368 -0.4790 H 0 0 0 0 0 0 0.4213 2.2926 -0.3143 H 0 0 0 0 0 0 -0.2353 1.8344 -1.8855 H 0 0 0 0 0 0 0.7341 0.5838 1.4898 H 0 0 0 0 0 0 1.1570 -1.7786 2.0180 H 0 0 0 0 0 0 -0.3611 -2.9086 -1.8785 H 0 0 0 0 0 0 -0.7715 -0.5384 -2.3971 H 0 0 0 0 0 0 0.7520 -4.3473 -0.5062 H 0 0 0 0 0 0 0.8362 -6.4810 5.8565 H 0 0 0 0 0 0 -0.0516 -5.4040 6.9461 H 0 0 0 0 0 0 -0.9339 -6.4231 5.7974 H 0 0 0 0 0 0 -1.2678 -7.1511 -1.1909 H 0 0 0 0 0 0 -1.4494 -5.6964 -0.3407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03912888 > 21.4132 > 8.69043e-05 > 1 > ZINC03912888-925 $$$$ ZINC03997209 3D Structure written by MMmdl. 32 32 0 0 1 0 999 V2000 0.1873 1.6524 -0.0399 C 0 0 0 0 0 0 0.1079 0.2344 -0.0426 O 0 0 0 0 0 0 0.6811 -0.4531 1.0047 C 0 0 0 0 0 0 1.3396 0.1601 2.0933 C 0 0 0 0 0 0 1.8935 -0.6286 3.1169 C 0 0 0 0 0 0 1.8108 -2.0386 3.0845 C 0 0 0 0 0 0 1.1451 -2.6698 1.9943 C 0 0 0 0 0 0 0.5916 -1.8570 0.9705 C 0 0 0 0 0 0 1.0438 -4.0471 1.9716 O 0 0 0 0 0 0 0.4755 -4.6849 0.8380 C 0 0 0 0 0 0 2.4380 -2.7591 4.2167 C 0 0 0 0 0 0 2.6058 -4.0331 4.2591 N 0 0 0 0 0 0 3.1826 -4.5438 5.3403 N 0 0 0 0 0 0 3.4215 -5.9040 5.4909 C 0 0 0 0 0 0 3.1067 -6.7608 4.5698 N 0 0 0 0 0 0 3.3687 -8.1009 4.7755 N 0 3 0 0 0 0 2.5124 -8.7987 5.3098 O 0 0 0 0 0 0 4.4513 -8.5560 4.4200 O 0 5 0 0 0 0 4.0159 -6.2130 6.7027 N 0 0 0 0 0 0 1.2231 1.9939 -0.0615 H 0 0 0 0 0 0 -0.3061 2.0417 -0.9304 H 0 0 0 0 0 0 -0.3169 2.0783 0.8286 H 0 0 0 0 0 0 1.4342 1.2325 2.1671 H 0 0 0 0 0 0 2.3937 -0.1317 3.9353 H 0 0 0 0 0 0 0.0761 -2.2910 0.1285 H 0 0 0 0 0 0 0.5329 -5.7652 0.9716 H 0 0 0 0 0 0 -0.5768 -4.4242 0.7193 H 0 0 0 0 0 0 1.0185 -4.4375 -0.0751 H 0 0 0 0 0 0 2.7800 -2.1490 5.0540 H 0 0 0 0 0 0 3.4432 -3.9007 6.0690 H 0 0 0 0 0 0 4.2598 -5.5606 7.4303 H 0 0 0 0 0 0 4.2524 -7.1622 6.9623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03997209 > 32.0123 > 0.000107061 > 1 > ZINC03997209-926 $$$$